LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.74071 3.74071 3.74071 Created orthogonal box = (0 0 0) to (4.58141 2.64508 125.262) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.10855 5.29016 6.47909 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.693 ghost atom cutoff = 11.693 binsize = 5.84649, bins = 1 1 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2184.1724 -2184.1724 207398.65 -16369.099 -16369.099 654934.16 -2184.1724 0 100 -2217.8294 -2217.8294 172.50945 -2308.7881 190.27104 2636.0454 -2217.8294 0 200 -2218.0938 -2218.0938 -153.52541 1267.6114 -941.92122 -786.26646 -2218.0938 0 300 -2218.1242 -2218.1242 -1081.4985 -700.45133 -61.408747 -2482.6354 -2218.1242 0 400 -2218.1354 -2218.1354 -135.58278 -168.88089 -158.92222 -78.945232 -2218.1354 0 500 -2218.1384 -2218.1384 6.6248361 -16.605432 17.411628 19.068313 -2218.1384 0 600 -2219.2061 -2219.2061 -20504.926 -5456.406 -38033.891 -18024.482 -2219.2061 0 700 -2224.6953 -2224.6953 -14163.477 -12106.404 -25424.468 -4959.5577 -2224.6953 0 800 -2225.2856 -2225.2856 -668.5239 -832.41533 1149.1281 -2322.2845 -2225.2856 0 900 -2225.5838 -2225.5838 -4396.9363 -6653.0198 -936.40105 -5601.388 -2225.5838 0 1000 -2225.9471 -2225.9471 279.85447 -749.47967 1039.035 550.0081 -2225.9471 0 1100 -2226.0222 -2226.0222 -88.063158 -187.89848 -1746.1171 1669.8261 -2226.0222 0 1200 -2226.1166 -2226.1166 -665.42005 -2229.1832 1556.2912 -1323.3682 -2226.1166 0 1300 -2226.1552 -2226.1552 134.54787 89.648133 -31.968175 345.96366 -2226.1552 0 1400 -2226.1565 -2226.1565 -230.76751 -50.653093 -32.994744 -608.65469 -2226.1565 0 1500 -2226.1569 -2226.1569 85.438617 -45.997581 150.85544 151.45799 -2226.1569 0 1600 -2226.1569 -2226.1569 -32.784939 -38.257208 76.143546 -136.24115 -2226.1569 0 1700 -2226.1569 -2226.1569 -85.314542 -85.029379 -160.18891 -10.725332 -2226.1569 0 1800 -2226.157 -2226.157 -2.8553625 -9.8999002 10.819155 -9.4853428 -2226.157 0 1900 -2226.157 -2226.157 -0.15205253 1.6192597 1.2163099 -3.2917272 -2226.157 0 2000 -2226.157 -2226.157 -1.1821728 -0.80950642 -1.1928368 -1.5441751 -2226.157 0 2100 -2226.157 -2226.157 -3.2224828 -4.4628755 -5.0091571 -0.19541574 -2226.157 0 2200 -2226.157 -2226.157 -0.16796617 -0.17392716 -0.13068133 -0.19929002 -2226.157 0 2300 -2226.157 -2226.157 -0.079361165 0.085120172 0.19411429 -0.51731796 -2226.157 0 2391 -2226.157 -2226.157 0.058594667 -0.08420433 0.49057448 -0.23058615 -2226.157 0 Loop time of 10.0908 on 1 procs for 2391 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2184.17239604 -2226.15695406 -2226.15695406 Force two-norm initial, final = 684.047 0.000536963 Force max component initial, final = 620.506 0.00046589 Final line search alpha, max atom move = 1 0.00046589 Iterations, force evaluations = 2391 4778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.848 | 5.848 | 5.848 | 0.0 | 57.95 Neigh | 2.8096 | 2.8096 | 2.8096 | 0.0 | 27.84 Comm | 0.60152 | 0.60152 | 0.60152 | 0.0 | 5.96 Output | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.831 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7904 ave 7904 max 7904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60322 ave 60322 max 60322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60322 Ave neighs/atom = 520.017 Neighbor list builds = 1292 Dangerous builds = 776 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2391 -2225.803 -2225.803 2383.9588 -55952.911 57503.51 5601.277 -2225.803 0 2400 -2226.0303 -2226.0303 1541.9031 1651.7372 1894.0518 1079.9204 -2226.0303 0 2500 -2226.0785 -2226.0785 -887.89805 -1848.9252 -1276.4955 461.7266 -2226.0785 0 2600 -2226.0837 -2226.0837 38.003961 -346.11711 -14.957527 475.08652 -2226.0837 0 2700 -2226.0849 -2226.0849 41.859571 142.94301 0.915881 -18.280175 -2226.0849 0 2800 -2226.0856 -2226.0856 67.086961 104.17471 -327.88696 424.97313 -2226.0856 0 2900 -2226.0871 -2226.0871 79.638756 83.860512 95.069607 59.98615 -2226.0871 0 3000 -2226.0872 -2226.0872 34.443948 41.394562 28.178843 33.75844 -2226.0872 0 3100 -2226.0873 -2226.0873 -15.087799 0.19695343 -37.034123 -8.4262277 -2226.0873 0 3200 -2226.0874 -2226.0874 0.14420552 72.63795 -44.266571 -27.938763 -2226.0874 0 3300 -2226.0874 -2226.0874 11.188878 36.934501 11.069156 -14.437023 -2226.0874 0 3400 -2226.0874 -2226.0874 -10.436648 -5.4671858 -12.217045 -13.625712 -2226.0874 0 3500 -2226.0874 -2226.0874 0.13953892 0.43049254 0.45992203 -0.47179781 -2226.0874 0 3600 -2226.0874 -2226.0874 0.44590742 0.37760216 -0.072482847 1.0326029 -2226.0874 0 3700 -2226.0874 -2226.0874 -1.4305319 -0.50675436 -3.9731846 0.18834322 -2226.0874 0 3800 -2226.0874 -2226.0874 -0.82115036 -0.33113952 -1.5406477 -0.59166389 -2226.0874 0 3892 -2226.0874 -2226.0874 0.3901053 0.25686063 0.56763386 0.34582141 -2226.0874 0 Loop time of 5.90171 on 1 procs for 1501 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.80299651 -2226.08738601 -2226.08738601 Force two-norm initial, final = 76.2802 0.000682833 Force max component initial, final = 54.4882 0.000536594 Final line search alpha, max atom move = 1 0.000536594 Iterations, force evaluations = 1501 3002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0085 | 4.0085 | 4.0085 | 0.0 | 67.92 Neigh | 1.1065 | 1.1065 | 1.1065 | 0.0 | 18.75 Comm | 0.21712 | 0.21712 | 0.21712 | 0.0 | 3.68 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5692 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 589 Dangerous builds = 334 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3892 -2226.0874 -2226.0874 0.3901053 0.25686063 0.56763386 0.34582141 -2226.0874 0 3900 -2226.0874 -2226.0874 -0.00079844358 -0.016373014 -0.015698256 0.02967594 -2226.0874 0 4000 -2226.0874 -2226.0874 1.2251789e-05 -0.0001018568 7.3369618e-05 6.5242549e-05 -2226.0874 0 4025 -2226.0874 -2226.0874 -2.6317965e-05 -5.6821677e-05 0.00029894643 -0.00032107865 -2226.0874 0 Loop time of 0.385491 on 1 procs for 133 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.08738601 -2226.08738601 -2226.08738601 Force two-norm initial, final = 0.00068085 4.21676e-07 Force max component initial, final = 0.000537894 3.04256e-07 Final line search alpha, max atom move = 1 3.04256e-07 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.352 | 0.352 | 0.352 | 0.0 | 91.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01327 | 0.01327 | 0.01327 | 0.0 | 3.44 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.04 Other | | 0.02002 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60155 ave 60155 max 60155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60155 Ave neighs/atom = 518.578 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 : 4025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4025 -2225.8424 -2225.8424 1270.0433 -6464.0505 6916.5281 3357.6523 -2225.8424 0 4100 -2225.8485 -2225.8485 -191.36689 -199.35522 -235.74645 -138.999 -2225.8485 0 4200 -2225.8486 -2225.8486 -0.57186636 7.475304 -8.6405081 -0.55039497 -2225.8486 0 4300 -2225.8486 -2225.8486 -2.823622 -3.0103683 -2.6253111 -2.8351868 -2225.8486 0 4400 -2225.8486 -2225.8486 1.5331803 2.9789291 0.57570026 1.0449115 -2225.8486 0 4500 -2225.8486 -2225.8486 1.0322877 -0.20581114 3.0813947 0.22127951 -2225.8486 0 4600 -2225.8486 -2225.8486 -0.0025349335 -0.1892595 0.43114848 -0.24949379 -2225.8486 0 4700 -2225.8486 -2225.8486 -0.10222881 -0.12114859 0.023062905 -0.20860073 -2225.8486 0 4792 -2225.8486 -2225.8486 -0.023108933 -0.050524026 -0.059406462 0.040603688 -2225.8486 0 Loop time of 2.64623 on 1 procs for 767 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.842352 -2225.84862856 -2225.84862856 Force two-norm initial, final = 9.59121 8.35225e-05 Force max component initial, final = 6.55415 5.62831e-05 Final line search alpha, max atom move = 1 5.62831e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9989 | 1.9989 | 1.9989 | 0.0 | 75.54 Neigh | 0.38065 | 0.38065 | 0.38065 | 0.0 | 14.38 Comm | 0.080848 | 0.080848 | 0.080848 | 0.0 | 3.06 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.04 Other | | 0.1847 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60155 ave 60155 max 60155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60155 Ave neighs/atom = 518.578 Neighbor list builds = 174 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4792 -2225.2409 -2225.2409 3242.9195 -5661.7629 6966.2227 8424.2989 -2225.2409 0 4800 -2225.2575 -2225.2575 -225.94236 -91.868582 -866.45126 280.49276 -2225.2575 0 4900 -2225.2641 -2225.2641 -38.186583 -37.246375 -131.09949 53.786114 -2225.2641 0 5000 -2225.2643 -2225.2643 92.210631 45.25773 146.22719 85.146969 -2225.2643 0 5100 -2225.2643 -2225.2643 -7.6937561 1.6498543 20.031718 -44.762841 -2225.2643 0 5200 -2225.2643 -2225.2643 1.1413355 0.98292805 0.72612809 1.7149505 -2225.2643 0 5300 -2225.2643 -2225.2643 -0.0027511109 0.00076339359 -0.0055511213 -0.0034656048 -2225.2643 0 5400 -2225.2643 -2225.2643 -0.00072106057 -0.00037970587 -0.00094255155 -0.00084092428 -2225.2643 0 5500 -2225.2643 -2225.2643 -6.4282313e-07 -2.1383833e-05 2.6030225e-05 -6.5748611e-06 -2225.2643 0 5506 -2225.2643 -2225.2643 4.2768117e-06 1.4188971e-05 9.1042708e-06 -1.0462807e-05 -2225.2643 0 Loop time of 2.5897 on 1 procs for 714 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.2408662 -2225.26428548 -2225.26428548 Force two-norm initial, final = 11.954 1.9154e-08 Force max component initial, final = 7.98344 1.3452e-08 Final line search alpha, max atom move = 1 1.3452e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8519 | 1.8519 | 1.8519 | 0.0 | 71.51 Neigh | 0.46367 | 0.46367 | 0.46367 | 0.0 | 17.90 Comm | 0.10404 | 0.10404 | 0.10404 | 0.0 | 4.02 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.03 Other | | 0.169 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 Neighbor list builds = 218 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5506 -2224.4919 -2224.4919 4250.3903 -4715.2649 6496.0497 10970.386 -2224.4919 0 5600 -2224.5278 -2224.5278 -79.814376 -65.185812 -340.7412 166.48388 -2224.5278 0 5700 -2224.5283 -2224.5283 -10.312184 7.307473 7.5299691 -45.773994 -2224.5283 0 5800 -2224.5283 -2224.5283 1.4009448 1.3296355 1.9195147 0.95368424 -2224.5283 0 5900 -2224.5283 -2224.5283 -6.5251315 -3.5852002 -8.8818572 -7.1083372 -2224.5283 0 6000 -2224.5283 -2224.5283 0.63799322 0.53799337 -0.21587581 1.5918621 -2224.5283 0 6100 -2224.5283 -2224.5283 0.0044991645 -0.3163368 -0.06836835 0.39820264 -2224.5283 0 6200 -2224.5283 -2224.5283 -0.010677018 0.024842407 0.031089442 -0.087962904 -2224.5283 0 6300 -2224.5283 -2224.5283 -1.9221693e-05 -3.9512823e-05 -5.3498797e-05 3.5346543e-05 -2224.5283 0 6400 -2224.5283 -2224.5283 4.1548218e-08 -1.4878266e-08 4.6053487e-08 9.3469431e-08 -2224.5283 0 6445 -2224.5283 -2224.5283 3.8256328e-08 -3.1648439e-10 2.7320045e-07 -1.5811498e-07 -2224.5283 0 Loop time of 3.38476 on 1 procs for 939 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.49191702 -2224.52831793 -2224.52831793 Force two-norm initial, final = 13.3007 3.53723e-10 Force max component initial, final = 10.398 2.58968e-10 Final line search alpha, max atom move = 1 2.58968e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4097 | 2.4097 | 2.4097 | 0.0 | 71.19 Neigh | 0.55124 | 0.55124 | 0.55124 | 0.0 | 16.29 Comm | 0.11906 | 0.11906 | 0.11906 | 0.0 | 3.52 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.04 Other | | 0.3033 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 232 Dangerous builds = 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 : 6445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6445 -2223.7527 -2223.7527 4249.4289 -3806.8928 5594.4689 10960.711 -2223.7527 0 6500 -2223.788 -2223.788 -52.55266 -419.69234 257.37217 4.66219 -2223.788 0 6600 -2223.7889 -2223.7889 -5.6858145 -28.373953 12.435617 -1.1191069 -2223.7889 0 6700 -2223.789 -2223.789 -0.33552177 -1.1253104 2.4611664 -2.3424213 -2223.789 0 6800 -2223.789 -2223.789 0.028376708 0.0145408 0.074475099 -0.0038857742 -2223.789 0 6900 -2223.789 -2223.789 0.18324652 0.42752222 0.11794717 0.0042701655 -2223.789 0 7000 -2223.789 -2223.789 0.050909672 0.065191131 0.0061686304 0.081369255 -2223.789 0 7100 -2223.789 -2223.789 0.0019471071 0.0034031933 -0.015052761 0.01749089 -2223.789 0 7200 -2223.789 -2223.789 0.0034476523 0.0066217635 0.005078525 -0.0013573315 -2223.789 0 7292 -2223.789 -2223.789 4.9719353e-05 3.4436466e-05 3.2781007e-05 8.1940586e-05 -2223.789 0 Loop time of 2.8321 on 1 procs for 847 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.75269629 -2223.78900503 -2223.78900503 Force two-norm initial, final = 12.6566 1.5363e-07 Force max component initial, final = 10.3912 7.76793e-08 Final line search alpha, max atom move = 1 7.76793e-08 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0446 | 2.0446 | 2.0446 | 0.0 | 72.19 Neigh | 0.35124 | 0.35124 | 0.35124 | 0.0 | 12.40 Comm | 0.1577 | 0.1577 | 0.1577 | 0.0 | 5.57 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.03 Other | | 0.2774 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 164 Dangerous builds = 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 : 7292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7292 -2223.1155 -2223.1155 3723.4821 -2895.8194 4347.3956 9718.8702 -2223.1155 0 7300 -2223.1347 -2223.1347 -1645.2041 845.80592 -2271.916 -3509.5021 -2223.1347 0 7400 -2223.1431 -2223.1431 -3.9050459 -25.583436 56.551339 -42.683041 -2223.1431 0 7500 -2223.1434 -2223.1434 -34.458841 -27.266382 -1.5856981 -74.524441 -2223.1434 0 7600 -2223.1434 -2223.1434 -22.232782 -46.785166 -16.280878 -3.6323028 -2223.1434 0 7700 -2223.1434 -2223.1434 -2.4998032 -2.6782874 -6.5361943 1.7150722 -2223.1434 0 7800 -2223.1434 -2223.1434 0.261948 0.32499186 -0.26438419 0.72523634 -2223.1434 0 7900 -2223.1434 -2223.1434 0.0088612728 0.035870912 0.062407069 -0.071694162 -2223.1434 0 8000 -2223.1434 -2223.1434 0.0019280684 0.034994553 -0.029155747 -5.4601013e-05 -2223.1434 0 8100 -2223.1434 -2223.1434 4.3530387e-05 3.7901487e-05 4.6812616e-05 4.5877059e-05 -2223.1434 0 Loop time of 2.87496 on 1 procs for 808 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.11546451 -2223.14338263 -2223.14338263 Force two-norm initial, final = 10.8589 7.20193e-08 Force max component initial, final = 9.21594 4.43966e-08 Final line search alpha, max atom move = 1 4.43966e-08 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0519 | 2.0519 | 2.0519 | 0.0 | 71.37 Neigh | 0.45813 | 0.45813 | 0.45813 | 0.0 | 15.94 Comm | 0.12701 | 0.12701 | 0.12701 | 0.0 | 4.42 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.03 Other | | 0.2368 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59942 ave 59942 max 59942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59942 Ave neighs/atom = 516.741 Neighbor list builds = 220 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8100 -2222.6297 -2222.6297 2851.0261 -2021.0935 3154.8698 7419.302 -2222.6297 0 8200 -2222.6462 -2222.6462 31.257676 -57.609279 96.817206 54.565102 -2222.6462 0 8300 -2222.6463 -2222.6463 -16.037267 -64.649936 34.946649 -18.408514 -2222.6463 0 8400 -2222.6463 -2222.6463 11.446331 11.884962 8.5679673 13.886063 -2222.6463 0 8500 -2222.6463 -2222.6463 1.1065243 1.5104456 1.6845102 0.12461699 -2222.6463 0 8600 -2222.6463 -2222.6463 -0.42698829 -0.4423443 -0.64818554 -0.19043504 -2222.6463 0 8700 -2222.6463 -2222.6463 0.016050832 -0.23042526 0.08553271 0.19304505 -2222.6463 0 8800 -2222.6463 -2222.6463 0.10581527 0.14191873 0.12509858 0.050428511 -2222.6463 0 8900 -2222.6463 -2222.6463 0.00097286771 -0.00011243278 0.0010745399 0.001956496 -2222.6463 0 8946 -2222.6463 -2222.6463 0.017952934 0.01173938 0.017658307 0.024461115 -2222.6463 0 Loop time of 2.96135 on 1 procs for 846 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.62969365 -2222.64630569 -2222.64630569 Force two-norm initial, final = 8.19286 3.08553e-05 Force max component initial, final = 7.03678 2.31994e-05 Final line search alpha, max atom move = 1 2.31994e-05 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1368 | 2.1368 | 2.1368 | 0.0 | 72.15 Neigh | 0.47102 | 0.47102 | 0.47102 | 0.0 | 15.91 Comm | 0.1271 | 0.1271 | 0.1271 | 0.0 | 4.29 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.03 Other | | 0.2253 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59904 ave 59904 max 59904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59904 Ave neighs/atom = 516.414 Neighbor list builds = 188 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8946 -2222.322 -2222.322 1787.1865 -1216.2143 1886.7613 4691.0125 -2222.322 0 9000 -2222.3287 -2222.3287 -2.0689721 2.2567463 -51.952439 43.488777 -2222.3287 0 9100 -2222.3289 -2222.3289 28.011851 93.745942 -29.592495 19.882106 -2222.3289 0 9200 -2222.3289 -2222.3289 -1.9113184 -1.3862715 8.4015055 -12.749189 -2222.3289 0 9300 -2222.3289 -2222.3289 3.2234926 2.1053604 3.8745579 3.6905596 -2222.3289 0 9400 -2222.3289 -2222.3289 -1.5447564 -1.5219961 -0.65197694 -2.4602963 -2222.3289 0 9475 -2222.3289 -2222.3289 0.00035201735 0.00056341381 0.00014133976 0.00035129848 -2222.3289 0 Loop time of 1.89217 on 1 procs for 529 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 = -2222.32200478 -2222.32890889 -2222.32890889 Force two-norm initial, final = 5.13649 8.50226e-07 Force max component initial, final = 4.44986 5.34521e-07 Final line search alpha, max atom move = 1 5.34521e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3207 | 1.3207 | 1.3207 | 0.0 | 69.80 Neigh | 0.34475 | 0.34475 | 0.34475 | 0.0 | 18.22 Comm | 0.053607 | 0.053607 | 0.053607 | 0.0 | 2.83 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.03 Other | | 0.1724 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59876 ave 59876 max 59876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59876 Ave neighs/atom = 516.172 Neighbor list builds = 168 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9475 -2222.2047 -2222.2047 652.69347 -547.226 703.14588 1802.1605 -2222.2047 0 9500 -2222.2058 -2222.2058 8.4414574 -20.347424 -7.7271776 53.398973 -2222.2058 0 9600 -2222.2059 -2222.2059 -0.88263361 -5.2426949 5.2608633 -2.6660692 -2222.2059 0 9700 -2222.2059 -2222.2059 -1.1172208 -0.34407563 -1.1927493 -1.8148374 -2222.2059 0 9800 -2222.2059 -2222.2059 0.89698656 3.6109228 2.6654597 -3.5854229 -2222.2059 0 9900 -2222.2059 -2222.2059 -0.17513553 -0.65636771 0.23258346 -0.10162234 -2222.2059 0 10000 -2222.2059 -2222.2059 -0.032615314 -0.057716213 -0.022948647 -0.017181082 -2222.2059 0 10100 -2222.2059 -2222.2059 -1.887419e-05 1.8667017e-06 -8.5307217e-05 2.6817946e-05 -2222.2059 0 10200 -2222.2059 -2222.2059 -1.1110714e-05 -5.3353207e-05 3.7307858e-05 -1.7286795e-05 -2222.2059 0 10300 -2222.2059 -2222.2059 -1.276608e-07 -1.8981183e-07 -4.6779268e-08 -1.4639131e-07 -2222.2059 0 Loop time of 2.80983 on 1 procs for 825 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.20465583 -2222.20589076 -2222.20589076 Force two-norm initial, final = 2.00042 2.37357e-10 Force max component initial, final = 1.70969 1.80081e-10 Final line search alpha, max atom move = 1 1.80081e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1351 | 2.1351 | 2.1351 | 0.0 | 75.99 Neigh | 0.24641 | 0.24641 | 0.24641 | 0.0 | 8.77 Comm | 0.11596 | 0.11596 | 0.11596 | 0.0 | 4.13 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.03 Other | | 0.3111 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59840 ave 59840 max 59840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59840 Ave neighs/atom = 515.862 Neighbor list builds = 130 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10300 -2222.2806 -2222.2806 -429.55933 194.93928 -419.97191 -1063.6454 -2222.2806 0 10400 -2222.2811 -2222.2811 -5.0901208 3.7705129 -12.758611 -6.2822642 -2222.2811 0 10500 -2222.2811 -2222.2811 16.751427 6.9795132 29.931079 13.343688 -2222.2811 0 10600 -2222.2811 -2222.2811 -6.0873797 -7.7779813 -3.0833403 -7.4008175 -2222.2811 0 10700 -2222.2811 -2222.2811 0.2888519 0.54226718 0.2508098 0.073478723 -2222.2811 0 10800 -2222.2811 -2222.2811 -0.032888534 -0.052482069 -0.022464742 -0.023718793 -2222.2811 0 10840 -2222.2811 -2222.2811 0.14029289 0.10003281 0.21447165 0.10637422 -2222.2811 0 Loop time of 1.93724 on 1 procs for 540 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.28061131 -2222.28114333 -2222.28114333 Force two-norm initial, final = 1.16696 0.000247508 Force max component initial, final = 1.0091 0.00020347 Final line search alpha, max atom move = 1 0.00020347 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3912 | 1.3912 | 1.3912 | 0.0 | 71.81 Neigh | 0.34992 | 0.34992 | 0.34992 | 0.0 | 18.06 Comm | 0.076593 | 0.076593 | 0.076593 | 0.0 | 3.95 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.04 Other | | 0.1187 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59820 ave 59820 max 59820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59820 Ave neighs/atom = 515.69 Neighbor list builds = 148 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10840 -2222.5477 -2222.5477 -1471.3619 984.80474 -1524.9013 -3873.989 -2222.5477 0 10900 -2222.5524 -2222.5524 -63.020015 24.237225 -81.395282 -131.90199 -2222.5524 0 11000 -2222.5525 -2222.5525 -14.828691 5.0485685 -65.951518 16.416875 -2222.5525 0 11100 -2222.5526 -2222.5526 -9.8625582 -10.012868 -19.085413 -0.48939411 -2222.5526 0 11200 -2222.5526 -2222.5526 1.2231674 -15.866332 3.0997749 16.43606 -2222.5526 0 11300 -2222.5526 -2222.5526 -0.011566885 0.0053118305 -0.0067876705 -0.033224815 -2222.5526 0 11400 -2222.5526 -2222.5526 -0.0026555485 -0.0042508383 -0.0015977363 -0.0021180708 -2222.5526 0 11500 -2222.5526 -2222.5526 -0.00030433517 -0.00015629594 -0.00038097415 -0.00037573542 -2222.5526 0 11600 -2222.5526 -2222.5526 6.7837026e-06 9.2515528e-06 4.4081862e-06 6.6913688e-06 -2222.5526 0 11634 -2222.5526 -2222.5526 -9.2753923e-08 -1.0641314e-07 -2.0374604e-08 -1.5147402e-07 -2222.5526 0 Loop time of 2.81781 on 1 procs for 794 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.54773249 -2222.55255242 -2222.55255242 Force two-norm initial, final = 4.22028 3.30731e-10 Force max component initial, final = 3.67525 1.43705e-10 Final line search alpha, max atom move = 1 1.43705e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0662 | 2.0662 | 2.0662 | 0.0 | 73.33 Neigh | 0.35323 | 0.35323 | 0.35323 | 0.0 | 12.54 Comm | 0.12342 | 0.12342 | 0.12342 | 0.0 | 4.38 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.03 Other | | 0.2737 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59780 ave 59780 max 59780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59780 Ave neighs/atom = 515.345 Neighbor list builds = 178 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11634 -2222.996 -2222.996 -2404.4427 1762.8607 -2600.5659 -6375.623 -2222.996 0 11700 -2223.0086 -2223.0086 11.504789 180.83048 -151.98484 5.6687301 -2223.0086 0 11800 -2223.009 -2223.009 -7.6795936 -3.3672559 -5.6344557 -14.037069 -2223.009 0 11900 -2223.0091 -2223.0091 -1.7909224 -2.2815679 -2.7532114 -0.33798777 -2223.0091 0 12000 -2223.0091 -2223.0091 -0.84505955 -6.768164 3.1183871 1.1145983 -2223.0091 0 12100 -2223.0091 -2223.0091 0.053365197 0.14584057 0.20935675 -0.19510174 -2223.0091 0 12200 -2223.0091 -2223.0091 0.013950788 0.0091932677 0.027952966 0.0047061305 -2223.0091 0 12233 -2223.0091 -2223.0091 -0.0038484294 -0.011127928 0.0068843176 -0.0073016776 -2223.0091 0 Loop time of 2.19431 on 1 procs for 599 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.99596375 -2223.00905313 -2223.00905313 Force two-norm initial, final = 7.00549 1.93434e-05 Force max component initial, final = 6.04803 1.05541e-05 Final line search alpha, max atom move = 1 1.05541e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6367 | 1.6367 | 1.6367 | 0.0 | 74.59 Neigh | 0.30622 | 0.30622 | 0.30622 | 0.0 | 13.96 Comm | 0.11589 | 0.11589 | 0.11589 | 0.0 | 5.28 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.03 Other | | 0.1347 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 172 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12233 -2223.6021 -2223.6021 -3159.0524 2537.8762 -3626.5951 -8388.4382 -2223.6021 0 12300 -2223.6249 -2223.6249 284.59565 540.46488 -326.99231 640.31439 -2223.6249 0 12400 -2223.6254 -2223.6254 7.8746709 27.116581 -2.8917148 -0.6008535 -2223.6254 0 12500 -2223.6255 -2223.6255 -5.8596264 -15.607798 8.2749981 -10.246079 -2223.6255 0 12600 -2223.6255 -2223.6255 5.2645033 4.081943 5.2465351 6.4650319 -2223.6255 0 12700 -2223.6255 -2223.6255 -0.47250158 2.8370069 -1.6405497 -2.613962 -2223.6255 0 12744 -2223.6255 -2223.6255 -0.019908461 -0.35181611 0.016932381 0.27515834 -2223.6255 0 Loop time of 1.94612 on 1 procs for 511 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 = -2223.60211207 -2223.62546147 -2223.62546147 Force two-norm initial, final = 9.3456 0.000550308 Force max component initial, final = 7.9563 0.000333602 Final line search alpha, max atom move = 1 0.000333602 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2748 | 1.2748 | 1.2748 | 0.0 | 65.51 Neigh | 0.42718 | 0.42718 | 0.42718 | 0.0 | 21.95 Comm | 0.10309 | 0.10309 | 0.10309 | 0.0 | 5.30 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.03 Other | | 0.1403 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59796 ave 59796 max 59796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59796 Ave neighs/atom = 515.483 Neighbor list builds = 186 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12744 -2224.321 -2224.321 -3780.4964 3268.4319 -4641.4458 -9968.4752 -2224.321 0 12800 -2224.3525 -2224.3525 305.09409 943.7777 228.12717 -256.62258 -2224.3525 0 12900 -2224.3536 -2224.3536 -51.563422 -82.675772 -42.270914 -29.74358 -2224.3536 0 13000 -2224.3536 -2224.3536 5.4340153 0.44097701 21.638304 -5.7772348 -2224.3536 0 13100 -2224.3536 -2224.3536 -13.402695 -20.05828 -4.381977 -15.767828 -2224.3536 0 13200 -2224.3536 -2224.3536 8.6616801 3.9921589 10.923836 11.069045 -2224.3536 0 13300 -2224.3536 -2224.3536 -0.91496303 -1.6968107 0.10493393 -1.1530123 -2224.3536 0 13400 -2224.3536 -2224.3536 -0.10490699 0.39864403 -0.34742508 -0.36593993 -2224.3536 0 13500 -2224.3536 -2224.3536 -0.0012124915 -0.0050472777 -0.0021459906 0.0035557938 -2224.3536 0 13600 -2224.3536 -2224.3536 0.00099139196 0.0017159159 0.0006566855 0.00060157452 -2224.3536 0 13700 -2224.3536 -2224.3536 -2.3025204e-07 -1.1064781e-07 -9.6954873e-08 -4.8315344e-07 -2224.3536 0 13779 -2224.3536 -2224.3536 2.3531468e-08 2.8035321e-08 4.1264545e-08 1.2945377e-09 -2224.3536 0 Loop time of 3.60462 on 1 procs for 1035 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.32098654 -2224.35360875 -2224.35360875 Force two-norm initial, final = 11.2759 6.78626e-11 Force max component initial, final = 9.4532 3.9126e-11 Final line search alpha, max atom move = 1 3.9126e-11 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5853 | 2.5853 | 2.5853 | 0.0 | 71.72 Neigh | 0.39179 | 0.39179 | 0.39179 | 0.0 | 10.87 Comm | 0.18203 | 0.18203 | 0.18203 | 0.0 | 5.05 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.020883 | 0.020883 | 0.020883 | 0.0 | 0.58 Other | | 0.4244 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59759 ave 59759 max 59759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59759 Ave neighs/atom = 515.164 Neighbor list builds = 188 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13779 -2225.0735 -2225.0735 -3805.7572 4192.6068 -5558.9185 -10050.96 -2225.0735 0 13800 -2225.1031 -2225.1031 410.77295 -284.40418 1414.7617 101.96129 -2225.1031 0 13900 -2225.1082 -2225.1082 42.06405 87.909767 -80.171394 118.45378 -2225.1082 0 14000 -2225.1083 -2225.1083 3.3905544 0.95528737 1.9881184 7.2282573 -2225.1083 0 14100 -2225.1083 -2225.1083 2.6408682 9.0237671 6.049456 -7.1506184 -2225.1083 0 14200 -2225.1083 -2225.1083 -0.60473669 3.9031543 0.73741836 -6.4547827 -2225.1083 0 14300 -2225.1083 -2225.1083 1.1121499 0.98790569 1.6961791 0.65236509 -2225.1083 0 14400 -2225.1083 -2225.1083 -0.0045883422 -0.029424722 -0.012208903 0.027868598 -2225.1083 0 14500 -2225.1083 -2225.1083 0.010712771 -0.027663945 0.081416006 -0.021613747 -2225.1083 0 14600 -2225.1083 -2225.1083 -5.987396e-05 1.4943695e-06 -0.00011392244 -6.7193808e-05 -2225.1083 0 14700 -2225.1083 -2225.1083 -5.7610468e-06 -7.2363529e-05 -2.2375956e-05 7.7456344e-05 -2225.1083 0 14723 -2225.1083 -2225.1083 1.4132217e-05 4.8185036e-06 2.4144186e-05 1.3433962e-05 -2225.1083 0 Loop time of 3.28746 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 = -2225.07345169 -2225.1082596 -2225.1082596 Force two-norm initial, final = 11.9906 2.67281e-08 Force max component initial, final = 9.52934 2.28889e-08 Final line search alpha, max atom move = 1 2.28889e-08 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.48 | 2.48 | 2.48 | 0.0 | 75.44 Neigh | 0.42586 | 0.42586 | 0.42586 | 0.0 | 12.95 Comm | 0.1384 | 0.1384 | 0.1384 | 0.0 | 4.21 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.01 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.04 Other | | 0.2417 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 202 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14723 -2225.7304 -2225.7304 -3296.8827 5039.0138 -6310.6796 -8618.9823 -2225.7304 0 14800 -2225.7565 -2225.7565 -100.54039 -136.40941 -57.443734 -107.76804 -2225.7565 0 14900 -2225.7569 -2225.7569 -255.59562 -309.49093 -306.56066 -150.73527 -2225.7569 0 15000 -2225.7569 -2225.7569 12.445743 28.255311 12.826544 -3.7446271 -2225.7569 0 15100 -2225.7569 -2225.7569 -0.92588309 0.82618046 -1.8601607 -1.7436691 -2225.7569 0 15200 -2225.7569 -2225.7569 0.34253087 0.49521839 0.82084929 -0.28847507 -2225.7569 0 15300 -2225.7569 -2225.7569 0.18254004 -0.15277553 1.1990505 -0.49865488 -2225.7569 0 15326 -2225.7569 -2225.7569 -0.04635393 0.34430151 -0.20009125 -0.28327205 -2225.7569 0 Loop time of 2.329 on 1 procs for 603 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.73044015 -2225.75689796 -2225.75689796 Force two-norm initial, final = 11.5058 0.000472113 Force max component initial, final = 8.16988 0.000326225 Final line search alpha, max atom move = 1 0.000326225 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6388 | 1.6388 | 1.6388 | 0.0 | 70.37 Neigh | 0.37243 | 0.37243 | 0.37243 | 0.0 | 15.99 Comm | 0.14098 | 0.14098 | 0.14098 | 0.0 | 6.05 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.012928 | 0.012928 | 0.012928 | 0.0 | 0.56 Other | | 0.1636 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59774 ave 59774 max 59774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59774 Ave neighs/atom = 515.293 Neighbor list builds = 214 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15326 -2226.1053 -2226.1053 -1809.9037 6044.0507 -6677.7962 -4795.9656 -2226.1053 0 15400 -2226.115 -2226.115 -35.516574 -5.6972033 -89.280083 -11.572435 -2226.115 0 15500 -2226.1153 -2226.1153 -60.350886 -25.270506 -86.172216 -69.609937 -2226.1153 0 15600 -2226.1153 -2226.1153 10.307341 24.206245 8.6649293 -1.9491502 -2226.1153 0 15700 -2226.1154 -2226.1154 1.3021653 -0.90122018 -8.4692853 13.277001 -2226.1154 0 15800 -2226.1154 -2226.1154 -2.123524 -1.67741 -1.2639687 -3.4291932 -2226.1154 0 15900 -2226.1154 -2226.1154 0.0042214015 -0.064655254 0.17254559 -0.095226132 -2226.1154 0 16000 -2226.1154 -2226.1154 -0.00018121847 -0.0015002085 0.0010261517 -6.9598563e-05 -2226.1154 0 16100 -2226.1154 -2226.1154 1.3476243e-08 2.6792849e-08 3.5662031e-08 -2.2026151e-08 -2226.1154 0 16113 -2226.1154 -2226.1154 2.1489775e-08 8.6852569e-08 -8.5265055e-09 -1.3856738e-08 -2226.1154 0 Loop time of 2.83886 on 1 procs for 787 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.10531429 -2226.11535256 -2226.11535256 Force two-norm initial, final = 9.79368 3.61001e-10 Force max component initial, final = 6.32868 1.05684e-10 Final line search alpha, max atom move = 1 1.05684e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0398 | 2.0398 | 2.0398 | 0.0 | 71.85 Neigh | 0.45352 | 0.45352 | 0.45352 | 0.0 | 15.98 Comm | 0.067686 | 0.067686 | 0.067686 | 0.0 | 2.38 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.03 Other | | 0.2768 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 200 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16113 -2225.9867 -2225.9867 663.65829 6758.9979 -6545.7027 1777.6797 -2225.9867 0 16200 -2225.991 -2225.991 52.723072 106.86369 0.24983779 51.055687 -2225.991 0 16300 -2225.991 -2225.991 -1.0109768 0.41826001 1.0099061 -4.4610964 -2225.991 0 16400 -2225.991 -2225.991 9.7280264 4.7985956 3.2209153 21.164568 -2225.991 0 16500 -2225.991 -2225.991 3.2933421 -5.6489351 -5.1374139 20.666375 -2225.991 0 16600 -2225.991 -2225.991 1.9269645 2.6464915 15.752285 -12.617883 -2225.991 0 16700 -2225.991 -2225.991 0.45285289 1.1674656 -0.036826293 0.2279194 -2225.991 0 16800 -2225.991 -2225.991 0.015734689 -0.033047194 0.079341327 0.00090993389 -2225.991 0 16900 -2225.991 -2225.991 0.001481139 -0.0011135606 0.0033501475 0.0022068301 -2225.991 0 17000 -2225.991 -2225.991 -1.2414318e-07 7.0965874e-08 7.4972499e-08 -5.1836792e-07 -2225.991 0 17100 -2225.991 -2225.991 -2.6389595e-07 -2.4922996e-07 -2.7807007e-07 -2.6438782e-07 -2225.991 0 Loop time of 3.5122 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 = -2225.98673315 -2225.99104678 -2225.99104678 Force two-norm initial, final = 9.11719 5.1038e-10 Force max component initial, final = 6.40502 2.63589e-10 Final line search alpha, max atom move = 1 2.63589e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.643 | 2.643 | 2.643 | 0.0 | 75.25 Neigh | 0.40765 | 0.40765 | 0.40765 | 0.0 | 11.61 Comm | 0.096311 | 0.096311 | 0.096311 | 0.0 | 2.74 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0013731 | 0.0013731 | 0.0013731 | 0.0 | 0.04 Other | | 0.3636 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59774 ave 59774 max 59774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59774 Ave neighs/atom = 515.293 Neighbor list builds = 218 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17100 -2225.2288 -2225.2288 3920.0616 6981.7182 -5816.5484 10595.015 -2225.2288 0 17200 -2225.2662 -2225.2662 35.477077 23.153249 3.9169715 79.361012 -2225.2662 0 17300 -2225.2666 -2225.2666 -23.758331 -53.335164 -24.260788 6.3209586 -2225.2666 0 17400 -2225.2666 -2225.2666 59.810586 -49.212919 109.13351 119.51117 -2225.2666 0 17500 -2225.2666 -2225.2666 0.78770605 1.8257638 -2.2378577 2.7752121 -2225.2666 0 17600 -2225.2666 -2225.2666 0.036434949 -0.15941711 -0.29606495 0.5647869 -2225.2666 0 17700 -2225.2666 -2225.2666 -0.65265884 -0.085508068 0.43347905 -2.3059475 -2225.2666 0 17800 -2225.2666 -2225.2666 0.47782027 -0.98119413 1.5710706 0.84358435 -2225.2666 0 17900 -2225.2666 -2225.2666 0.042973878 0.020217699 0.040817345 0.067886591 -2225.2666 0 17957 -2225.2666 -2225.2666 0.0013072204 0.00023829672 -0.0023509954 0.00603436 -2225.2666 0 Loop time of 3.23101 on 1 procs for 857 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.22884286 -2225.26664704 -2225.26664704 Force two-norm initial, final = 13.653 1.0276e-05 Force max component initial, final = 10.0405 5.71812e-06 Final line search alpha, max atom move = 1 5.71812e-06 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 | 68.92 Neigh | 0.55775 | 0.55775 | 0.55775 | 0.0 | 17.26 Comm | 0.18542 | 0.18542 | 0.18542 | 0.0 | 5.74 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.03 Other | | 0.2596 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 Neighbor list builds = 256 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17957 -2223.8578 -2223.8578 7288.7565 6539.3823 -4595.563 19922.45 -2223.8578 0 18000 -2223.9691 -2223.9691 71.577643 -555.99745 -125.63166 896.36204 -2223.9691 0 18100 -2223.9748 -2223.9748 -76.855898 84.337931 -225.37907 -89.526553 -2223.9748 0 18200 -2223.9748 -2223.9748 -26.318549 10.736841 -63.132673 -26.559815 -2223.9748 0 18300 -2223.9748 -2223.9748 -30.327586 68.057344 -90.510064 -68.530039 -2223.9748 0 18400 -2223.9749 -2223.9749 -3.6892599 -3.9065697 -6.9200806 -0.24112942 -2223.9749 0 18500 -2223.9749 -2223.9749 -0.24356225 0.62253211 -0.34164746 -1.0115714 -2223.9749 0 18600 -2223.9749 -2223.9749 0.39881302 0.74299856 0.29428958 0.15915093 -2223.9749 0 18700 -2223.9749 -2223.9749 -0.010131948 0.0024430647 0.01042697 -0.043265879 -2223.9749 0 18800 -2223.9749 -2223.9749 0.000444255 0.0048174534 0.0011491426 -0.004633831 -2223.9749 0 18900 -2223.9749 -2223.9749 -0.00010005106 -4.6613766e-05 0.00010594299 -0.00035948242 -2223.9749 0 18928 -2223.9749 -2223.9749 -9.0142453e-05 -7.3679829e-05 -1.4542903e-05 -0.00018220463 -2223.9749 0 Loop time of 3.59474 on 1 procs for 971 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 = -2223.85781598 -2223.97485607 -2223.97485607 Force two-norm initial, final = 21.2612 2.24612e-07 Force max component initial, final = 18.8835 1.72683e-07 Final line search alpha, max atom move = 1 1.72683e-07 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5865 | 2.5865 | 2.5865 | 0.0 | 71.95 Neigh | 0.44745 | 0.44745 | 0.44745 | 0.0 | 12.45 Comm | 0.20551 | 0.20551 | 0.20551 | 0.0 | 5.72 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.03 Other | | 0.3537 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 267 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18928 -2222.0768 -2222.0768 9815.8442 5245.9449 -3304.4048 27505.992 -2222.0768 0 19000 -2222.2795 -2222.2795 -107.95149 -523.91969 510.28788 -310.22267 -2222.2795 0 19100 -2222.2828 -2222.2828 -49.74405 -15.605917 -93.833734 -39.792498 -2222.2828 0 19200 -2222.2828 -2222.2828 46.270628 -8.8351 98.922416 48.72457 -2222.2828 0 19300 -2222.2829 -2222.2829 1.0485892 -2.0002596 5.9127423 -0.76671496 -2222.2829 0 19400 -2222.2829 -2222.2829 0.039604123 -0.046607871 0.33806827 -0.17264803 -2222.2829 0 19500 -2222.2829 -2222.2829 0.085696062 0.046514184 0.076300914 0.13427309 -2222.2829 0 19565 -2222.2829 -2222.2829 -0.1781833 -0.20631955 -0.19736328 -0.13086707 -2222.2829 0 Loop time of 2.37942 on 1 procs for 637 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.07679607 -2222.28285628 -2222.28285628 Force two-norm initial, final = 28.0151 0.000317051 Force max component initial, final = 26.0812 0.000195738 Final line search alpha, max atom move = 1 0.000195738 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6286 | 1.6286 | 1.6286 | 0.0 | 68.44 Neigh | 0.45086 | 0.45086 | 0.45086 | 0.0 | 18.95 Comm | 0.14034 | 0.14034 | 0.14034 | 0.0 | 5.90 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.03 Other | | 0.1587 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 208 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19565 -2220.1379 -2220.1379 11288.802 3724.8341 -2116.219 32257.792 -2220.1379 0 19600 -2220.3879 -2220.3879 -892.47347 -138.94977 -2595.4584 56.987794 -2220.3879 0 19700 -2220.4044 -2220.4044 -47.801888 -22.668551 32.583201 -153.32031 -2220.4044 0 19800 -2220.4048 -2220.4048 -1.5771477 8.8818577 7.0616951 -20.674996 -2220.4048 0 19900 -2220.4049 -2220.4049 -2.1125302 -1.6277138 -2.8492882 -1.8605885 -2220.4049 0 20000 -2220.4049 -2220.4049 -2.0221337 -1.7587428 -2.0112118 -2.2964464 -2220.4049 0 20100 -2220.4049 -2220.4049 0.044304478 -0.062610842 -0.01712867 0.21265295 -2220.4049 0 20200 -2220.4049 -2220.4049 0.0093537452 0.0039097143 0.0094637115 0.01468781 -2220.4049 0 20261 -2220.4049 -2220.4049 0.00022967078 -0.0029113303 0.0059165844 -0.0023162417 -2220.4049 0 Loop time of 2.58539 on 1 procs for 696 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 = -2220.13794974 -2220.40488002 -2220.40488002 Force two-norm initial, final = 32.3257 6.7191e-06 Force max component initial, final = 30.6023 5.61643e-06 Final line search alpha, max atom move = 1 5.61643e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8748 | 1.8748 | 1.8748 | 0.0 | 72.52 Neigh | 0.38943 | 0.38943 | 0.38943 | 0.0 | 15.06 Comm | 0.080722 | 0.080722 | 0.080722 | 0.0 | 3.12 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.03 Other | | 0.2393 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59767 ave 59767 max 59767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59767 Ave neighs/atom = 515.233 Neighbor list builds = 230 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20261 -2218.2398 -2218.2398 11370.291 2017.0378 -1283.3434 33377.178 -2218.2398 0 20300 -2218.5035 -2218.5035 2962.6746 2538.791 1296.3233 5052.9094 -2218.5035 0 20400 -2218.5191 -2218.5191 -63.29422 -13.018597 -31.592533 -145.27153 -2218.5191 0 20500 -2218.5193 -2218.5193 -13.553229 9.3862892 -2.8568817 -47.189095 -2218.5193 0 20600 -2218.5193 -2218.5193 2.0773929 -0.8888097 4.2614234 2.8595651 -2218.5193 0 20700 -2218.5193 -2218.5193 0.05533371 0.32440391 -0.33134402 0.17294125 -2218.5193 0 20800 -2218.5193 -2218.5193 -0.01747711 -0.010977703 -0.025442522 -0.016011105 -2218.5193 0 20900 -2218.5193 -2218.5193 -0.0017600044 -0.0021915044 -0.00099511436 -0.0020933944 -2218.5193 0 20998 -2218.5193 -2218.5193 6.9355153e-07 -5.5621031e-05 -8.3997039e-07 5.8541656e-05 -2218.5193 0 Loop time of 2.74851 on 1 procs for 737 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 = -2218.2398446 -2218.51931323 -2218.51931323 Force two-norm initial, final = 33.2494 7.71129e-08 Force max component initial, final = 31.6834 5.55662e-08 Final line search alpha, max atom move = 1 5.55662e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9727 | 1.9727 | 1.9727 | 0.0 | 71.77 Neigh | 0.33579 | 0.33579 | 0.33579 | 0.0 | 12.22 Comm | 0.129 | 0.129 | 0.129 | 0.0 | 4.69 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.03 Other | | 0.3099 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59752 ave 59752 max 59752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59752 Ave neighs/atom = 515.103 Neighbor list builds = 206 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20998 -2216.484 -2216.484 10855.709 783.37079 -708.97459 32492.731 -2216.484 0 21000 -2216.503 -2216.503 1134.6656 4332.1182 4791.1914 -5719.3128 -2216.503 0 21100 -2216.7417 -2216.7417 -329.48091 420.82085 -976.36012 -432.90347 -2216.7417 0 21200 -2216.7425 -2216.7425 -7.481911 -3.9355117 -6.5004622 -12.009759 -2216.7425 0 21300 -2216.7425 -2216.7425 -33.913336 -21.687181 -44.667814 -35.385013 -2216.7425 0 21400 -2216.7425 -2216.7425 0.089768338 -8.7483884 12.4238 -3.4061064 -2216.7425 0 21500 -2216.7425 -2216.7425 -0.0057953166 1.0673909 0.60247665 -1.6872535 -2216.7425 0 21600 -2216.7425 -2216.7425 -0.14668111 -0.17729579 -0.20200784 -0.060739699 -2216.7425 0 21700 -2216.7425 -2216.7425 0.0059295686 0.007160446 0.0054288129 0.0051994469 -2216.7425 0 21800 -2216.7425 -2216.7425 -2.7511249e-06 -2.0658507e-05 -4.5468781e-06 1.695201e-05 -2216.7425 0 21840 -2216.7425 -2216.7425 -1.0973915e-07 -1.3488283e-07 -7.6790473e-08 -1.1754414e-07 -2216.7425 0 Loop time of 3.02942 on 1 procs for 842 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 = -2216.48395329 -2216.74251958 -2216.74251958 Force two-norm initial, final = 32.2762 2.75138e-10 Force max component initial, final = 30.8636 1.28215e-10 Final line search alpha, max atom move = 1 1.28215e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2369 | 2.2369 | 2.2369 | 0.0 | 73.84 Neigh | 0.47008 | 0.47008 | 0.47008 | 0.0 | 15.52 Comm | 0.088009 | 0.088009 | 0.088009 | 0.0 | 2.91 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.03 Other | | 0.2332 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59752 ave 59752 max 59752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59752 Ave neighs/atom = 515.103 Neighbor list builds = 234 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 : 21840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21840 -2214.9154 -2214.9154 9886.6875 -115.4124 -333.4125 30108.887 -2214.9154 0 21900 -2215.1278 -2215.1278 -632.62875 -670.93072 -865.6666 -361.28894 -2215.1278 0 22000 -2215.1358 -2215.1358 -59.207028 -79.81033 -80.146669 -17.664086 -2215.1358 0 22100 -2215.1359 -2215.1359 -42.147613 11.993771 -111.37293 -27.063681 -2215.1359 0 22200 -2215.1359 -2215.1359 1.0804973 5.5381533 3.5952281 -5.8918893 -2215.1359 0 22300 -2215.1359 -2215.1359 -1.0923034 -0.66466376 -2.2615918 -0.3506545 -2215.1359 0 22400 -2215.1359 -2215.1359 -0.0027634314 -0.013496434 0.0083831126 -0.0031769726 -2215.1359 0 22453 -2215.1359 -2215.1359 0.001358844 0.0022306544 -0.0031793561 0.0050252337 -2215.1359 0 Loop time of 2.3204 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 = -2214.91540702 -2215.13592781 -2215.13592781 Force two-norm initial, final = 29.8734 6.23448e-06 Force max component initial, final = 28.6173 4.77614e-06 Final line search alpha, max atom move = 1 4.77614e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5814 | 1.5814 | 1.5814 | 0.0 | 68.15 Neigh | 0.43966 | 0.43966 | 0.43966 | 0.0 | 18.95 Comm | 0.15763 | 0.15763 | 0.15763 | 0.0 | 6.79 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.03 Other | | 0.1408 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59760 ave 59760 max 59760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59760 Ave neighs/atom = 515.172 Neighbor list builds = 201 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22453 -2213.5501 -2213.5501 8768.698 -618.28303 -72.45375 26996.831 -2213.5501 0 22500 -2213.7179 -2213.7179 81.990659 298.30472 673.2151 -725.54785 -2213.7179 0 22600 -2213.7267 -2213.7267 51.385096 159.30629 54.05572 -59.206728 -2213.7267 0 22700 -2213.7268 -2213.7268 4.2704331 17.459463 -13.529371 8.881207 -2213.7268 0 22800 -2213.7268 -2213.7268 -8.780096 -11.347989 1.2307273 -16.223027 -2213.7268 0 22900 -2213.7268 -2213.7268 -1.3381739 -3.6598243 -7.6601631 7.3054655 -2213.7268 0 23000 -2213.7268 -2213.7268 2.449222 8.9312489 4.6520411 -6.2356239 -2213.7268 0 23100 -2213.7268 -2213.7268 0.39993862 0.25506206 1.6002486 -0.6554948 -2213.7268 0 23200 -2213.7268 -2213.7268 -0.56156901 -1.6154075 -0.023005167 -0.046294385 -2213.7268 0 23293 -2213.7268 -2213.7268 0.10521745 -0.0054165435 0.19295409 0.12811479 -2213.7268 0 Loop time of 3.14116 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 = -2213.55012859 -2213.72682105 -2213.72682105 Force two-norm initial, final = 26.7697 0.000221972 Force max component initial, final = 25.675 0.000183597 Final line search alpha, max atom move = 1 0.000183597 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2416 | 2.2416 | 2.2416 | 0.0 | 71.36 Neigh | 0.51495 | 0.51495 | 0.51495 | 0.0 | 16.39 Comm | 0.11407 | 0.11407 | 0.11407 | 0.0 | 3.63 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.03 Other | | 0.2692 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59784 ave 59784 max 59784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59784 Ave neighs/atom = 515.379 Neighbor list builds = 256 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23293 -2212.3848 -2212.3848 7530.374 -991.9666 24.364151 23558.725 -2212.3848 0 23300 -2212.4747 -2212.4747 2069.6007 1306.4551 980.43631 3921.9107 -2212.4747 0 23400 -2212.5192 -2212.5192 -129.72915 -160.74854 53.079583 -281.5185 -2212.5192 0 23500 -2212.5196 -2212.5196 -16.000873 -2.8016263 -50.505714 5.304722 -2212.5196 0 23600 -2212.5196 -2212.5196 -4.9390204 -1.4449951 -5.7008524 -7.6712137 -2212.5196 0 23700 -2212.5196 -2212.5196 -3.4081289 -4.3936489 -0.8614176 -4.9693201 -2212.5196 0 23800 -2212.5196 -2212.5196 0.18562352 0.33374665 0.082160479 0.14096342 -2212.5196 0 23900 -2212.5196 -2212.5196 0.21620783 0.37497629 0.36403357 -0.090386375 -2212.5196 0 24000 -2212.5196 -2212.5196 -0.0022314312 0.0044296945 -0.017950624 0.006826636 -2212.5196 0 24068 -2212.5196 -2212.5196 -0.0013463444 1.2290238e-05 -0.0027962613 -0.0012550621 -2212.5196 0 Loop time of 3.02133 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 = -2212.3848232 -2212.51959524 -2212.51959524 Force two-norm initial, final = 23.3559 2.94469e-06 Force max component initial, final = 22.4177 2.66201e-06 Final line search alpha, max atom move = 1 2.66201e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9117 | 1.9117 | 1.9117 | 0.0 | 63.27 Neigh | 0.64942 | 0.64942 | 0.64942 | 0.0 | 21.49 Comm | 0.13326 | 0.13326 | 0.13326 | 0.0 | 4.41 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.03 Other | | 0.3257 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 272 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24068 -2211.4108 -2211.4108 6252.9833 -1129.0998 32.656379 19855.393 -2211.4108 0 24100 -2211.4991 -2211.4991 1467.2615 2124.5189 859.36015 1417.9055 -2211.4991 0 24200 -2211.5079 -2211.5079 -302.55591 -356.39142 -317.53633 -233.73998 -2211.5079 0 24300 -2211.508 -2211.508 -0.40495658 15.512659 -6.6924149 -10.035113 -2211.508 0 24400 -2211.508 -2211.508 -6.3814802 -15.612312 19.481504 -23.013633 -2211.508 0 24500 -2211.508 -2211.508 0.99095534 1.9075932 -1.082559 2.1478318 -2211.508 0 24600 -2211.508 -2211.508 -0.003157517 0.0015924629 -0.002491932 -0.0085730817 -2211.508 0 24700 -2211.508 -2211.508 -0.0030586816 -0.0058954889 -0.0072760483 0.0039954924 -2211.508 0 24800 -2211.508 -2211.508 4.9747888e-06 6.9910238e-06 2.9825258e-06 4.9508167e-06 -2211.508 0 24897 -2211.508 -2211.508 -1.8944731e-07 -1.750127e-07 -9.8085513e-08 -2.9524372e-07 -2211.508 0 Loop time of 2.93056 on 1 procs for 829 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.41083829 -2211.50798211 -2211.50798211 Force two-norm initial, final = 19.6952 4.20629e-10 Force max component initial, final = 18.9032 2.81085e-10 Final line search alpha, max atom move = 1 2.81085e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0769 | 2.0769 | 2.0769 | 0.0 | 70.87 Neigh | 0.41799 | 0.41799 | 0.41799 | 0.0 | 14.26 Comm | 0.13334 | 0.13334 | 0.13334 | 0.0 | 4.55 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.03 Other | | 0.3012 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59732 ave 59732 max 59732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59732 Ave neighs/atom = 514.931 Neighbor list builds = 208 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24897 -2210.6158 -2210.6158 5050.5443 -1181.5927 49.998559 16283.227 -2210.6158 0 24900 -2210.6256 -2210.6256 5831.1976 1516.6963 825.81594 15151.08 -2210.6256 0 25000 -2210.6819 -2210.6819 -278.35799 -355.36527 -102.43003 -377.27868 -2210.6819 0 25100 -2210.6821 -2210.6821 -2.827467 -2.1085809 0.97638326 -7.3502032 -2210.6821 0 25200 -2210.6821 -2210.6821 -2.6807783 -4.425427 -5.8061355 2.1892277 -2210.6821 0 25300 -2210.6821 -2210.6821 1.195149 1.1943271 1.162177 1.2289431 -2210.6821 0 25400 -2210.6821 -2210.6821 0.00099863715 -0.015018105 0.016091194 0.0019228223 -2210.6821 0 25500 -2210.6821 -2210.6821 -0.00010190429 -0.00061848511 0.00017799623 0.000134776 -2210.6821 0 25600 -2210.6821 -2210.6821 -1.3679657e-05 0.00010521388 -9.1640227e-05 -5.4612624e-05 -2210.6821 0 25700 -2210.6821 -2210.6821 -1.3976787e-06 -2.2473045e-06 -9.6405319e-07 -9.8167852e-07 -2210.6821 0 25731 -2210.6821 -2210.6821 -1.0162906e-07 -9.8933451e-08 1.6753029e-08 -2.2270675e-07 -2210.6821 0 Loop time of 2.97233 on 1 procs for 834 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.61582358 -2210.68207398 -2210.68207398 Force two-norm initial, final = 16.1632 2.59045e-10 Force max component initial, final = 15.509 2.12119e-10 Final line search alpha, max atom move = 1 2.12119e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1723 | 2.1723 | 2.1723 | 0.0 | 73.08 Neigh | 0.45745 | 0.45745 | 0.45745 | 0.0 | 15.39 Comm | 0.086105 | 0.086105 | 0.086105 | 0.0 | 2.90 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.03 Other | | 0.2552 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59639 ave 59639 max 59639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59639 Ave neighs/atom = 514.129 Neighbor list builds = 194 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25731 -2209.99 -2209.99 3911.2632 -1084.7815 -21.756201 12840.327 -2209.99 0 25800 -2210.0309 -2210.0309 -293.80487 -703.48492 -489.16702 311.23734 -2210.0309 0 25900 -2210.0317 -2210.0317 24.073403 28.553466 21.56042 22.106322 -2210.0317 0 26000 -2210.0318 -2210.0318 -2.7193144 -2.5559994 -2.8809576 -2.7209863 -2210.0318 0 26100 -2210.0318 -2210.0318 -1.5352581 -1.8248483 -1.0511575 -1.7297684 -2210.0318 0 26164 -2210.0318 -2210.0318 -0.20998116 -0.53263751 0.50512785 -0.60243381 -2210.0318 0 Loop time of 1.78727 on 1 procs for 433 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.98997275 -2210.0317878 -2210.0317878 Force two-norm initial, final = 12.754 0.00104294 Force max component initial, final = 12.2342 0.000573998 Final line search alpha, max atom move = 1 0.000573998 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1421 | 1.1421 | 1.1421 | 0.0 | 63.90 Neigh | 0.45315 | 0.45315 | 0.45315 | 0.0 | 25.35 Comm | 0.078067 | 0.078067 | 0.078067 | 0.0 | 4.37 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.03 Other | | 0.1133 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 198 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 : 26164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26164 -2209.5244 -2209.5244 2909.45 -829.13029 69.242587 9488.2378 -2209.5244 0 26200 -2209.5465 -2209.5465 514.40577 361.86395 892.2633 289.09005 -2209.5465 0 26300 -2209.5478 -2209.5478 48.148557 -2.6488162 37.640799 109.45369 -2209.5478 0 26400 -2209.5479 -2209.5479 18.299681 22.970153 -14.378589 46.307478 -2209.5479 0 26500 -2209.5479 -2209.5479 7.050159 9.2958535 4.4179796 7.4366437 -2209.5479 0 26600 -2209.5479 -2209.5479 2.4051628 2.5373627 -5.6018996 10.280025 -2209.5479 0 26700 -2209.5479 -2209.5479 -0.0065414873 0.15517973 -0.37803955 0.20323536 -2209.5479 0 26702 -2209.5479 -2209.5479 -0.049143566 -0.032786632 -0.045477261 -0.069166804 -2209.5479 0 Loop time of 2.13353 on 1 procs for 538 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 = -2209.52437903 -2209.5478703 -2209.5478703 Force two-norm initial, final = 9.43051 0.000102823 Force max component initial, final = 9.04297 6.59213e-05 Final line search alpha, max atom move = 1 6.59213e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3366 | 1.3366 | 1.3366 | 0.0 | 62.65 Neigh | 0.5262 | 0.5262 | 0.5262 | 0.0 | 24.66 Comm | 0.096309 | 0.096309 | 0.096309 | 0.0 | 4.51 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.03 Other | | 0.1736 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 236 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26702 -2209.2125 -2209.2125 1999.8186 -480.20486 75.746807 6403.9137 -2209.2125 0 26800 -2209.2231 -2209.2231 -178.02779 -309.9626 -225.56756 1.4467789 -2209.2231 0 26900 -2209.2233 -2209.2233 -0.48063243 -4.3036651 5.3204201 -2.4586522 -2209.2233 0 27000 -2209.2233 -2209.2233 -3.6506376 -1.5352673 -6.7157704 -2.7008752 -2209.2233 0 27100 -2209.2233 -2209.2233 0.12600478 1.1716882 -1.6070486 0.8133748 -2209.2233 0 27200 -2209.2233 -2209.2233 0.093859474 -0.20251814 0.11845813 0.36563843 -2209.2233 0 27300 -2209.2233 -2209.2233 0.75055023 0.79261627 1.1300856 0.32894883 -2209.2233 0 27400 -2209.2233 -2209.2233 -0.19430096 0.071634116 -0.72988061 0.0753436 -2209.2233 0 27500 -2209.2233 -2209.2233 -0.049192003 -0.033326856 -0.079682472 -0.034566682 -2209.2233 0 27600 -2209.2233 -2209.2233 -0.0018491757 0.013903156 -0.007150804 -0.012299879 -2209.2233 0 27700 -2209.2233 -2209.2233 0.00051462739 0.0016888595 0.00040473453 -0.00054971186 -2209.2233 0 27798 -2209.2233 -2209.2233 -5.5573322e-06 -5.3022181e-06 -6.6875579e-06 -4.6822205e-06 -2209.2233 0 Loop time of 3.58308 on 1 procs for 1096 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.21246747 -2209.22330631 -2209.22330631 Force two-norm initial, final = 6.35675 2.58947e-08 Force max component initial, final = 6.10472 7.0238e-09 Final line search alpha, max atom move = 1 7.0238e-09 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8145 | 2.8145 | 2.8145 | 0.0 | 78.55 Neigh | 0.34164 | 0.34164 | 0.34164 | 0.0 | 9.53 Comm | 0.11925 | 0.11925 | 0.11925 | 0.0 | 3.33 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0013523 | 0.0013523 | 0.0013523 | 0.0 | 0.04 Other | | 0.3061 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59636 ave 59636 max 59636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59636 Ave neighs/atom = 514.103 Neighbor list builds = 140 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27798 -2209.0495 -2209.0495 1003.0063 -286.16715 14.88456 3280.3015 -2209.0495 0 27800 -2209.0497 -2209.0497 133.85559 490.97161 434.32071 -523.72557 -2209.0497 0 27900 -2209.0526 -2209.0526 25.570933 -15.533765 83.572576 8.6739881 -2209.0526 0 28000 -2209.0526 -2209.0526 -0.57134718 3.9717227 15.460442 -21.146206 -2209.0526 0 28100 -2209.0526 -2209.0526 9.9530034 1.9663447 7.6470367 20.245629 -2209.0526 0 28200 -2209.0526 -2209.0526 -0.35890757 -0.48640105 -1.1406329 0.55031121 -2209.0526 0 28300 -2209.0526 -2209.0526 -0.012344229 -0.18670203 0.069510005 0.080159338 -2209.0526 0 28400 -2209.0526 -2209.0526 0.054915011 0.12260238 0.035787294 0.0063553619 -2209.0526 0 28500 -2209.0526 -2209.0526 -0.0031432852 0.0023702542 0.017955864 -0.029755973 -2209.0526 0 28600 -2209.0526 -2209.0526 -0.00057618812 0.00040002078 -0.0012997866 -0.00082879853 -2209.0526 0 28626 -2209.0526 -2209.0526 -8.6438713e-05 -0.00010632129 -0.00037292424 0.00021992938 -2209.0526 0 Loop time of 2.84172 on 1 procs for 828 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 = -2209.04953244 -2209.05260693 -2209.05260693 Force two-norm initial, final = 3.26759 4.89087e-07 Force max component initial, final = 3.12752 3.55581e-07 Final line search alpha, max atom move = 1 3.55581e-07 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1846 | 2.1846 | 2.1846 | 0.0 | 76.88 Neigh | 0.29343 | 0.29343 | 0.29343 | 0.0 | 10.33 Comm | 0.12231 | 0.12231 | 0.12231 | 0.0 | 4.30 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.03 Other | | 0.2402 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59687 ave 59687 max 59687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59687 Ave neighs/atom = 514.543 Neighbor list builds = 148 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28626 -2209.0324 -2209.0324 118.04171 11.95042 -42.11641 384.29112 -2209.0324 0 28700 -2209.0326 -2209.0326 -11.989175 -33.665876 36.81794 -39.119589 -2209.0326 0 28800 -2209.0326 -2209.0326 -6.4829203 -20.598676 -2.8887629 4.0386779 -2209.0326 0 28900 -2209.0326 -2209.0326 0.37584498 -5.5327586 1.1884683 5.4718253 -2209.0326 0 29000 -2209.0326 -2209.0326 0.10286453 0.36225596 0.060606185 -0.11426854 -2209.0326 0 29100 -2209.0326 -2209.0326 0.019730084 0.041873606 -0.032005793 0.04932244 -2209.0326 0 29200 -2209.0326 -2209.0326 0.011291278 0.026543154 0.013797216 -0.0064665378 -2209.0326 0 29300 -2209.0326 -2209.0326 0.00034024109 0.00058711106 0.00080839703 -0.00037478481 -2209.0326 0 29400 -2209.0326 -2209.0326 8.5494194e-07 -1.0055515e-06 1.0422575e-05 -6.8521977e-06 -2209.0326 0 29495 -2209.0326 -2209.0326 2.5665139e-08 4.1743977e-08 3.7668663e-08 -2.4172211e-09 -2209.0326 0 Loop time of 2.9308 on 1 procs for 869 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 = -2209.03235689 -2209.03258866 -2209.03258866 Force two-norm initial, final = 0.440734 6.75995e-11 Force max component initial, final = 0.366422 3.98032e-11 Final line search alpha, max atom move = 1 3.98032e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2303 | 2.2303 | 2.2303 | 0.0 | 76.10 Neigh | 0.30178 | 0.30178 | 0.30178 | 0.0 | 10.30 Comm | 0.095814 | 0.095814 | 0.095814 | 0.0 | 3.27 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.04 Other | | 0.3016 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59647 ave 59647 max 59647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59647 Ave neighs/atom = 514.198 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 : 29495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29495 -2209.1611 -2209.1611 -780.40686 226.77006 -111.21623 -2456.7744 -2209.1611 0 29500 -2209.1622 -2209.1622 -1049.4034 -498.77933 -653.69945 -1995.7313 -2209.1622 0 29600 -2209.1629 -2209.1629 11.083111 74.9183 10.877792 -52.546759 -2209.1629 0 29700 -2209.1629 -2209.1629 -2.8928427 -3.468379 -1.6617394 -3.5484097 -2209.1629 0 29800 -2209.1629 -2209.1629 -0.43221603 5.0541417 -10.86783 4.5170406 -2209.1629 0 29900 -2209.1629 -2209.1629 1.0691157 -3.6452678 1.5642302 5.2883846 -2209.1629 0 30000 -2209.1629 -2209.1629 0.85657793 1.1857996 1.4113531 -0.027418903 -2209.1629 0 30100 -2209.1629 -2209.1629 -0.10492473 0.47388469 -0.37341146 -0.41524742 -2209.1629 0 30200 -2209.1629 -2209.1629 0.1813494 0.14282061 0.18899351 0.21223409 -2209.1629 0 30300 -2209.1629 -2209.1629 0.069275559 -0.047641444 0.10028479 0.15518333 -2209.1629 0 30400 -2209.1629 -2209.1629 0.0046419979 0.0039261779 0.016325277 -0.0063254614 -2209.1629 0 30419 -2209.1629 -2209.1629 -0.0047914467 -0.0095435086 0.00071987938 -0.0055507109 -2209.1629 0 Loop time of 3.25063 on 1 procs for 924 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.16107452 -2209.16293444 -2209.16293444 Force two-norm initial, final = 2.45342 1.74136e-05 Force max component initial, final = 2.34256 9.09921e-06 Final line search alpha, max atom move = 1 9.09921e-06 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4261 | 2.4261 | 2.4261 | 0.0 | 74.64 Neigh | 0.32744 | 0.32744 | 0.32744 | 0.0 | 10.07 Comm | 0.1003 | 0.1003 | 0.1003 | 0.0 | 3.09 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.03 Other | | 0.3954 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59623 ave 59623 max 59623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59623 Ave neighs/atom = 513.991 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 : 30419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30419 -2209.4384 -2209.4384 -1683.9679 394.44683 -115.29083 -5331.0597 -2209.4384 0 30500 -2209.4462 -2209.4462 65.084296 92.954894 76.158487 26.139507 -2209.4462 0 30600 -2209.4464 -2209.4464 -24.786336 -19.204467 -65.792693 10.638151 -2209.4464 0 30700 -2209.4464 -2209.4464 -2.6745033 -1.4468553 -4.9613684 -1.6152862 -2209.4464 0 30800 -2209.4464 -2209.4464 -2.8316182 -4.1767491 -6.4737203 2.1556148 -2209.4464 0 30900 -2209.4464 -2209.4464 0.14793091 -0.13697981 0.29834278 0.28242977 -2209.4464 0 31000 -2209.4464 -2209.4464 0.15132034 0.41786547 -0.021478121 0.057573685 -2209.4464 0 31100 -2209.4464 -2209.4464 0.0046262364 0.024015348 -0.030266089 0.02012945 -2209.4464 0 31200 -2209.4464 -2209.4464 0.0045527011 0.0066984964 0.0057488077 0.0012107993 -2209.4464 0 31300 -2209.4464 -2209.4464 3.4344202e-06 4.0058855e-06 6.25345e-06 4.3925056e-08 -2209.4464 0 31400 -2209.4464 -2209.4464 -1.3161487e-07 -1.7201054e-07 -4.6588109e-08 -1.7624595e-07 -2209.4464 0 31461 -2209.4464 -2209.4464 3.3091837e-08 -4.1929422e-08 5.5784745e-09 1.3562646e-07 -2209.4464 0 Loop time of 3.51628 on 1 procs for 1042 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.43837039 -2209.44644419 -2209.44644419 Force two-norm initial, final = 5.29063 1.3908e-10 Force max component initial, final = 5.0829 1.29312e-10 Final line search alpha, max atom move = 1 1.29312e-10 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7854 | 2.7854 | 2.7854 | 0.0 | 79.22 Neigh | 0.34152 | 0.34152 | 0.34152 | 0.0 | 9.71 Comm | 0.14783 | 0.14783 | 0.14783 | 0.0 | 4.20 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 0.04 Other | | 0.2399 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59639 ave 59639 max 59639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59639 Ave neighs/atom = 514.129 Neighbor list builds = 170 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31461 -2209.869 -2209.869 -2468.8741 650.85545 -71.128187 -7986.3496 -2209.869 0 31500 -2209.8864 -2209.8864 -422.13014 292.46857 -479.46449 -1079.3945 -2209.8864 0 31600 -2209.8875 -2209.8875 -40.014744 -29.952494 -19.634555 -70.457184 -2209.8875 0 31700 -2209.8876 -2209.8876 46.359012 16.023251 122.28866 0.76512718 -2209.8876 0 31800 -2209.8876 -2209.8876 3.3489373 11.310752 -0.0028420684 -1.2610977 -2209.8876 0 31900 -2209.8876 -2209.8876 0.47323267 0.66036613 1.3935211 -0.63418921 -2209.8876 0 31981 -2209.8876 -2209.8876 -0.10894061 -0.68291852 0.0099613139 0.34613537 -2209.8876 0 Loop time of 1.99428 on 1 procs for 520 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.86897682 -2209.88758687 -2209.88758687 Force two-norm initial, final = 7.93361 0.000770925 Force max component initial, final = 7.61356 0.0006509 Final line search alpha, max atom move = 1 0.0006509 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4208 | 1.4208 | 1.4208 | 0.0 | 71.24 Neigh | 0.3308 | 0.3308 | 0.3308 | 0.0 | 16.59 Comm | 0.057344 | 0.057344 | 0.057344 | 0.0 | 2.88 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.03 Other | | 0.1846 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59631 ave 59631 max 59631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59631 Ave neighs/atom = 514.06 Neighbor list builds = 196 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31981 -2210.4587 -2210.4587 -3310.3175 834.74943 17.994673 -10783.696 -2210.4587 0 32000 -2210.4883 -2210.4883 497.48177 -138.66706 1055.7501 575.36227 -2210.4883 0 32100 -2210.4923 -2210.4923 241.2611 449.92567 -101.24547 375.10308 -2210.4923 0 32200 -2210.4927 -2210.4927 24.446034 74.43458 3.6808277 -4.777306 -2210.4927 0 32300 -2210.4927 -2210.4927 5.5310204 7.3961812 7.0804629 2.1164171 -2210.4927 0 32400 -2210.4927 -2210.4927 6.3566421 -3.4872809 15.70504 6.8521668 -2210.4927 0 32500 -2210.4927 -2210.4927 -1.2769274 -2.9278547 -1.4450889 0.54216158 -2210.4927 0 32600 -2210.4927 -2210.4927 -0.03119852 -0.12481163 0.088797948 -0.057581875 -2210.4927 0 32700 -2210.4927 -2210.4927 0.14575306 0.13113599 0.095042202 0.21108099 -2210.4927 0 32800 -2210.4927 -2210.4927 -0.0047220279 -0.0058006244 -0.0090174994 0.0006520402 -2210.4927 0 32900 -2210.4927 -2210.4927 -0.0024965833 -0.02151576 0.00048885299 0.013537157 -2210.4927 0 33000 -2210.4927 -2210.4927 -0.004499157 -0.0053353782 -0.00946105 0.0012989572 -2210.4927 0 33100 -2210.4927 -2210.4927 1.9511743e-07 -1.2992787e-05 -1.0690325e-05 2.4268465e-05 -2210.4927 0 33188 -2210.4927 -2210.4927 2.7665964e-07 3.741117e-07 -1.6073372e-07 6.1660094e-07 -2210.4927 0 Loop time of 4.31474 on 1 procs for 1207 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.45872341 -2210.49272696 -2210.49272696 Force two-norm initial, final = 10.7015 7.19508e-10 Force max component initial, final = 10.2783 5.87697e-10 Final line search alpha, max atom move = 1 5.87697e-10 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2014 | 3.2014 | 3.2014 | 0.0 | 74.20 Neigh | 0.56981 | 0.56981 | 0.56981 | 0.0 | 13.21 Comm | 0.17708 | 0.17708 | 0.17708 | 0.0 | 4.10 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.01 Modify | 0.0015435 | 0.0015435 | 0.0015435 | 0.0 | 0.04 Other | | 0.3645 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59622 ave 59622 max 59622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59622 Ave neighs/atom = 513.983 Neighbor list builds = 288 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33188 -2211.2163 -2211.2163 -4158.5751 971.06325 11.1788 -13457.967 -2211.2163 0 33200 -2211.2593 -2211.2593 -131.91767 23.476915 -303.32993 -115.90001 -2211.2593 0 33300 -2211.2702 -2211.2702 -283.85776 8.4567555 -522.49676 -337.53327 -2211.2702 0 33400 -2211.2704 -2211.2704 35.745847 62.554675 69.4339 -24.751033 -2211.2704 0 33500 -2211.2704 -2211.2704 0.80042345 4.9699877 -1.654084 -0.91463345 -2211.2704 0 33600 -2211.2704 -2211.2704 -13.043207 -18.475577 9.9809707 -30.635014 -2211.2704 0 33700 -2211.2704 -2211.2704 -1.2336243 -0.69954859 -1.1910732 -1.8102512 -2211.2704 0 33800 -2211.2704 -2211.2704 -1.2623004 -1.2102663 -8.8803832 6.3037481 -2211.2704 0 33900 -2211.2704 -2211.2704 -0.29804255 0.10758363 0.80570108 -1.8074124 -2211.2704 0 34000 -2211.2704 -2211.2704 -0.15808415 -0.17533029 -0.0090982268 -0.28982392 -2211.2704 0 34100 -2211.2704 -2211.2704 -0.11561016 0.12836582 -0.18483078 -0.29036553 -2211.2704 0 34200 -2211.2704 -2211.2704 -0.029039673 -0.047026619 -0.012234327 -0.027858073 -2211.2704 0 34300 -2211.2704 -2211.2704 -0.00022284933 -0.00024730326 -0.00020830496 -0.00021293978 -2211.2704 0 34394 -2211.2704 -2211.2704 -1.0371083e-06 4.572596e-05 -5.0620947e-05 1.783662e-06 -2211.2704 0 Loop time of 4.08419 on 1 procs for 1206 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.21631163 -2211.27041038 -2211.27041038 Force two-norm initial, final = 13.3539 6.54997e-08 Force max component initial, final = 12.8237 4.82204e-08 Final line search alpha, max atom move = 1 4.82204e-08 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1275 | 3.1275 | 3.1275 | 0.0 | 76.58 Neigh | 0.45668 | 0.45668 | 0.45668 | 0.0 | 11.18 Comm | 0.16704 | 0.16704 | 0.16704 | 0.0 | 4.09 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.01 Modify | 0.0014985 | 0.0014985 | 0.0014985 | 0.0 | 0.04 Other | | 0.3312 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 244 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34394 -2212.1517 -2212.1517 -5053.4116 971.93096 -14.565559 -16117.6 -2212.1517 0 34400 -2212.2043 -2212.2043 -4019.691 -4092.9553 -5777.5891 -2188.5285 -2212.2043 0 34500 -2212.2303 -2212.2303 -166.01009 -81.976724 -7.0191952 -409.03436 -2212.2303 0 34600 -2212.231 -2212.231 -6.2484444 4.8649412 -2.0437949 -21.56648 -2212.231 0 34700 -2212.2311 -2212.2311 2.0709288 -0.6935024 22.964735 -16.058446 -2212.2311 0 34800 -2212.2311 -2212.2311 -6.656886 -11.834488 8.6380088 -16.774179 -2212.2311 0 34900 -2212.2311 -2212.2311 2.0948918 2.0416267 1.3171371 2.9259116 -2212.2311 0 35000 -2212.2311 -2212.2311 -0.26266885 -0.29814432 -0.30780259 -0.18205963 -2212.2311 0 35100 -2212.2311 -2212.2311 0.018554864 0.030969543 0.026764536 -0.0020694878 -2212.2311 0 35200 -2212.2311 -2212.2311 7.8104129e-06 -0.00010370914 -0.00031738003 0.00044452041 -2212.2311 0 35249 -2212.2311 -2212.2311 -1.3592327e-06 4.3226439e-06 -8.8437826e-07 -7.5159638e-06 -2212.2311 0 Loop time of 3.14242 on 1 procs for 855 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.15173628 -2212.23106944 -2212.23106944 Force two-norm initial, final = 15.9849 3.62611e-08 Force max component initial, final = 15.3527 8.74597e-09 Final line search alpha, max atom move = 1 8.74597e-09 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1414 | 2.1414 | 2.1414 | 0.0 | 68.14 Neigh | 0.69553 | 0.69553 | 0.69553 | 0.0 | 22.13 Comm | 0.077631 | 0.077631 | 0.077631 | 0.0 | 2.47 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.03 Other | | 0.2266 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59707 ave 59707 max 59707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59707 Ave neighs/atom = 514.716 Neighbor list builds = 294 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35249 -2213.2756 -2213.2756 -5934.2528 882.46873 20.841813 -18706.069 -2213.2756 0 35300 -2213.3798 -2213.3798 -4155.6309 -6348.7215 -4419.0145 -1699.1567 -2213.3798 0 35400 -2213.3846 -2213.3846 -0.46619142 113.44622 -116.75635 1.9115638 -2213.3846 0 35500 -2213.3847 -2213.3847 -4.5241051 -1.5520444 -4.0164138 -8.0038571 -2213.3847 0 35600 -2213.3847 -2213.3847 0.30491825 0.93583051 -0.32624957 0.30517381 -2213.3847 0 35700 -2213.3847 -2213.3847 0.12759097 -0.91712885 0.70005551 0.59984626 -2213.3847 0 35800 -2213.3847 -2213.3847 -0.51796499 -0.17001154 -1.1856722 -0.19821124 -2213.3847 0 35900 -2213.3847 -2213.3847 0.032564488 0.26411368 -0.1735926 0.0071723904 -2213.3847 0 35978 -2213.3847 -2213.3847 -0.083406016 -0.29398086 0.013559084 0.030203729 -2213.3847 0 Loop time of 2.65031 on 1 procs for 729 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.27555858 -2213.38472482 -2213.38472482 Force two-norm initial, final = 18.5457 0.000287048 Force max component initial, final = 17.811 0.000279765 Final line search alpha, max atom move = 1 0.000279765 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7818 | 1.7818 | 1.7818 | 0.0 | 67.23 Neigh | 0.49177 | 0.49177 | 0.49177 | 0.0 | 18.56 Comm | 0.11122 | 0.11122 | 0.11122 | 0.0 | 4.20 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.03 Other | | 0.2644 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 203 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 : 35978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35978 -2214.595 -2214.595 -6896.0708 584.66083 9.9142666 -21282.787 -2214.595 0 36000 -2214.7203 -2214.7203 -2730.364 -2790.3804 -2221.4898 -3179.2217 -2214.7203 0 36100 -2214.7379 -2214.7379 -87.929818 -120.00392 -158.34001 14.55448 -2214.7379 0 36200 -2214.7385 -2214.7385 -64.758511 -197.9204 32.501346 -28.856474 -2214.7385 0 36300 -2214.7386 -2214.7386 -7.9512941 -10.57621 -6.7207744 -6.5568982 -2214.7386 0 36400 -2214.7386 -2214.7386 -22.77193 -44.279575 -31.945892 7.9096775 -2214.7386 0 36500 -2214.7386 -2214.7386 -0.65562336 -1.0173247 -2.6886938 1.7391484 -2214.7386 0 36576 -2214.7386 -2214.7386 0.076136289 0.23915803 0.073996109 -0.084745274 -2214.7386 0 Loop time of 2.34968 on 1 procs for 598 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.59502377 -2214.73859926 -2214.73859926 Force two-norm initial, final = 21.0862 0.000277089 Force max component initial, final = 20.2548 0.000227466 Final line search alpha, max atom move = 1 0.000227466 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4989 | 1.4989 | 1.4989 | 0.0 | 63.79 Neigh | 0.58197 | 0.58197 | 0.58197 | 0.0 | 24.77 Comm | 0.085813 | 0.085813 | 0.085813 | 0.0 | 3.65 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.03 Other | | 0.1822 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 262 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36576 -2216.1117 -2216.1117 -7716.3509 140.38729 164.38814 -23453.828 -2216.1117 0 36600 -2216.2696 -2216.2696 651.46744 1813.0878 5722.4157 -5581.1011 -2216.2696 0 36700 -2216.2908 -2216.2908 21.219052 262.32136 -200.68733 2.0231312 -2216.2908 0 36800 -2216.2909 -2216.2909 -32.315574 10.79554 -114.44894 6.7066757 -2216.2909 0 36900 -2216.2909 -2216.2909 -10.072432 -6.8800219 -16.221617 -7.1156561 -2216.2909 0 37000 -2216.2909 -2216.2909 -5.1200508 -2.6914767 -13.892369 1.2236937 -2216.2909 0 37100 -2216.2909 -2216.2909 -1.6027475 -2.2109059 -2.1472684 -0.45006829 -2216.2909 0 37200 -2216.2909 -2216.2909 -0.30343026 -0.10721568 -0.56313445 -0.23994065 -2216.2909 0 37234 -2216.2909 -2216.2909 -0.4281256 -0.14425794 -1.220416 0.080297111 -2216.2909 0 Loop time of 2.55872 on 1 procs for 658 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.11171254 -2216.29092656 -2216.29092656 Force two-norm initial, final = 23.245 0.00149563 Force max component initial, final = 22.3088 0.00116022 Final line search alpha, max atom move = 1 0.00116022 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8085 | 1.8085 | 1.8085 | 0.0 | 70.68 Neigh | 0.49403 | 0.49403 | 0.49403 | 0.0 | 19.31 Comm | 0.13045 | 0.13045 | 0.13045 | 0.0 | 5.10 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.03 Other | | 0.1246 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7910 ave 7910 max 7910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 264 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 : 37234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37234 -2217.8115 -2217.8115 -8402.0352 -469.95722 398.50628 -25134.655 -2217.8115 0 37300 -2218.0176 -2218.0176 534.19021 -201.37103 1307.051 496.89071 -2218.0176 0 37400 -2218.0225 -2218.0225 -49.757028 -77.371078 33.104959 -105.00496 -2218.0225 0 37500 -2218.0227 -2218.0227 115.19898 98.718412 82.576626 164.30192 -2218.0227 0 37600 -2218.0227 -2218.0227 5.7380628 11.766343 31.697775 -26.24993 -2218.0227 0 37700 -2218.0227 -2218.0227 3.967234 2.0780524 6.1745327 3.649117 -2218.0227 0 37800 -2218.0227 -2218.0227 -0.017574999 0.89340226 -0.94522927 -0.00089798741 -2218.0227 0 37900 -2218.0227 -2218.0227 -0.2013356 0.34332791 -1.2126233 0.26528859 -2218.0227 0 38000 -2218.0227 -2218.0227 -0.0026293944 -0.0054878634 -0.023849255 0.021448935 -2218.0227 0 38100 -2218.0227 -2218.0227 0.0020294337 0.0025353454 0.0019193803 0.0016335754 -2218.0227 0 38200 -2218.0227 -2218.0227 3.0068193e-08 -3.9352529e-07 -3.0973057e-07 7.9346044e-07 -2218.0227 0 38201 -2218.0227 -2218.0227 3.1153103e-06 -7.7586704e-06 1.7465793e-05 -3.6119183e-07 -2218.0227 0 Loop time of 3.40876 on 1 procs for 967 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.81148252 -2218.02274795 -2218.02274795 Force two-norm initial, final = 24.936 1.82161e-08 Force max component initial, final = 23.8934 1.65938e-08 Final line search alpha, max atom move = 1 1.65938e-08 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3918 | 2.3918 | 2.3918 | 0.0 | 70.17 Neigh | 0.55052 | 0.55052 | 0.55052 | 0.0 | 16.15 Comm | 0.14016 | 0.14016 | 0.14016 | 0.0 | 4.11 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.03 Other | | 0.3249 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7919 ave 7919 max 7919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 266 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38201 -2219.6501 -2219.6501 -8826.4722 -1287.3324 823.01893 -26015.103 -2219.6501 0 38300 -2219.8778 -2219.8778 -372.35362 -667.30919 -261.10409 -188.64757 -2219.8778 0 38400 -2219.8821 -2219.8821 16.751235 21.399085 4.2919247 24.562696 -2219.8821 0 38500 -2219.8822 -2219.8822 27.630536 -26.940279 -19.915114 129.747 -2219.8822 0 38600 -2219.8822 -2219.8822 -0.6673889 -4.6772244 -8.0580158 10.733074 -2219.8822 0 38700 -2219.8822 -2219.8822 0.37735457 0.55206851 2.2604098 -1.6804146 -2219.8822 0 38800 -2219.8822 -2219.8822 -0.32579111 -0.27417315 -0.26392004 -0.43928015 -2219.8822 0 38900 -2219.8822 -2219.8822 0.092119518 0.064043998 0.14156005 0.070754505 -2219.8822 0 38968 -2219.8822 -2219.8822 -0.0014936612 0.0006376537 -0.00215363 -0.0029650073 -2219.8822 0 Loop time of 3.02877 on 1 procs for 767 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 = -2219.65009394 -2219.88216972 -2219.88216972 Force two-norm initial, final = 25.8647 4.13583e-06 Force max component initial, final = 24.7148 2.81703e-06 Final line search alpha, max atom move = 1 2.81703e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9627 | 1.9627 | 1.9627 | 0.0 | 64.80 Neigh | 0.63471 | 0.63471 | 0.63471 | 0.0 | 20.96 Comm | 0.15325 | 0.15325 | 0.15325 | 0.0 | 5.06 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.03 Other | | 0.2769 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7918 ave 7918 max 7918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59926 ave 59926 max 59926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59926 Ave neighs/atom = 516.603 Neighbor list builds = 302 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38968 -2221.5389 -2221.5389 -8866.4738 -2419.6873 1439.2403 -25618.974 -2221.5389 0 39000 -2221.7515 -2221.7515 886.61924 -851.67453 2278.7424 1232.7899 -2221.7515 0 39100 -2221.7685 -2221.7685 54.48019 19.245693 77.802315 66.392563 -2221.7685 0 39200 -2221.769 -2221.769 -28.520994 -89.251939 65.00324 -61.314282 -2221.769 0 39300 -2221.7691 -2221.7691 -32.202182 -57.755627 -8.2376458 -30.613273 -2221.7691 0 39400 -2221.7691 -2221.7691 -5.6056103 -6.5867878 -4.1558883 -6.0741549 -2221.7691 0 39500 -2221.7691 -2221.7691 -0.26076343 -0.40532604 0.40350993 -0.78047418 -2221.7691 0 39600 -2221.7691 -2221.7691 0.047201846 0.033253323 0.011187581 0.097164635 -2221.7691 0 39684 -2221.7691 -2221.7691 0.0037516416 -0.017816576 -0.015731836 0.044803337 -2221.7691 0 Loop time of 3.3037 on 1 procs for 716 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.53892997 -2221.76907469 -2221.76907469 Force two-norm initial, final = 25.5939 6.77838e-05 Force max component initial, final = 24.3229 4.25411e-05 Final line search alpha, max atom move = 1 4.25411e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2254 | 2.2254 | 2.2254 | 0.0 | 67.36 Neigh | 0.66775 | 0.66775 | 0.66775 | 0.0 | 20.21 Comm | 0.14474 | 0.14474 | 0.14474 | 0.0 | 4.38 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.03 Other | | 0.2645 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 280 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39684 -2223.328 -2223.328 -8373.2736 -3816.4495 2281.0456 -23584.417 -2223.328 0 39700 -2223.4926 -2223.4926 2672.3123 -268.18978 782.85307 7502.2736 -2223.4926 0 39800 -2223.5208 -2223.5208 -302.32446 -215.14214 203.82916 -895.66039 -2223.5208 0 39900 -2223.5222 -2223.5222 30.170054 59.950775 -22.672044 53.23143 -2223.5222 0 40000 -2223.5223 -2223.5223 -28.831844 140.5096 -96.62385 -130.38129 -2223.5223 0 40100 -2223.5223 -2223.5223 -1.4490893 -2.4339079 2.6462513 -4.5596114 -2223.5223 0 40200 -2223.5223 -2223.5223 -0.052737604 0.46978594 0.27414791 -0.90214665 -2223.5223 0 40265 -2223.5223 -2223.5223 0.36943194 0.2935305 0.29499516 0.51977014 -2223.5223 0 Loop time of 3.12702 on 1 procs for 581 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 = -2223.32797903 -2223.52227606 -2223.52227606 Force two-norm initial, final = 23.8119 0.000861492 Force max component initial, final = 22.3775 0.000493231 Final line search alpha, max atom move = 1 0.000493231 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9835 | 1.9835 | 1.9835 | 0.0 | 63.43 Neigh | 0.74006 | 0.74006 | 0.74006 | 0.0 | 23.67 Comm | 0.1314 | 0.1314 | 0.1314 | 0.0 | 4.20 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0016296 | 0.0016296 | 0.0016296 | 0.0 | 0.05 Other | | 0.2703 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7916 ave 7916 max 7916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60027 ave 60027 max 60027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60027 Ave neighs/atom = 517.474 Neighbor list builds = 306 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40265 -2224.8074 -2224.8074 -6874.7632 -5325.0085 3536.739 -18836.02 -2224.8074 0 40300 -2224.9246 -2224.9246 -1892.3597 391.12932 -721.81519 -5346.3932 -2224.9246 0 40400 -2224.9326 -2224.9326 -357.92922 -666.64551 -28.918513 -378.22362 -2224.9326 0 40500 -2224.9327 -2224.9327 19.46834 -0.43892439 4.8560231 53.98792 -2224.9327 0 40600 -2224.9327 -2224.9327 4.9215944 5.8485843 3.9403764 4.9758223 -2224.9327 0 40700 -2224.9328 -2224.9328 -4.6462803 -5.3987522 -18.468287 9.9281985 -2224.9328 0 40800 -2224.9328 -2224.9328 0.13296521 0.82241366 -0.68667968 0.26316164 -2224.9328 0 40893 -2224.9328 -2224.9328 -0.96908413 -0.88300434 0.41974932 -2.4439974 -2224.9328 0 Loop time of 2.76691 on 1 procs for 628 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 = -2224.80739797 -2224.93275103 -2224.93275103 Force two-norm initial, final = 19.6981 0.00253568 Force max component initial, final = 17.8624 0.00231794 Final line search alpha, max atom move = 1 0.00231794 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7848 | 1.7848 | 1.7848 | 0.0 | 64.50 Neigh | 0.62272 | 0.62272 | 0.62272 | 0.0 | 22.51 Comm | 0.12075 | 0.12075 | 0.12075 | 0.0 | 4.36 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.01 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.03 Other | | 0.2374 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60082 ave 60082 max 60082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60082 Ave neighs/atom = 517.948 Neighbor list builds = 245 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40893 -2225.7618 -2225.7618 -4418.6278 -6376.2035 4939.4431 -11819.123 -2225.7618 0 40900 -2225.7964 -2225.7964 -84.514445 1258.5669 -1909.3754 397.26513 -2225.7964 0 41000 -2225.812 -2225.812 -25.735737 21.013029 -188.83967 90.619432 -2225.812 0 41100 -2225.8125 -2225.8125 24.78873 -36.879828 66.59722 44.648799 -2225.8125 0 41200 -2225.8126 -2225.8126 16.883648 36.898807 -2.3893855 16.141522 -2225.8126 0 41300 -2225.8126 -2225.8126 8.3004775 15.548453 -1.6900582 11.043037 -2225.8126 0 41400 -2225.8126 -2225.8126 0.61236562 -0.314036 0.15891767 1.9922152 -2225.8126 0 41500 -2225.8126 -2225.8126 0.68316148 0.53294958 0.39866215 1.1178727 -2225.8126 0 41600 -2225.8126 -2225.8126 -0.089397374 0.89038978 -1.9168853 0.75830336 -2225.8126 0 41700 -2225.8126 -2225.8126 -0.0064945132 -0.010740644 -0.015000674 0.0062577782 -2225.8126 0 41722 -2225.8126 -2225.8126 -0.065883709 -0.063629353 -0.077390553 -0.056631222 -2225.8126 0 Loop time of 2.28698 on 1 procs for 829 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 = -2225.76181808 -2225.81257815 -2225.81257815 Force two-norm initial, final = 14.0488 0.000114448 Force max component initial, final = 11.2035 7.33234e-05 Final line search alpha, max atom move = 1 7.33234e-05 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.834 | 1.834 | 1.834 | 0.0 | 80.19 Neigh | 0.20221 | 0.20221 | 0.20221 | 0.0 | 8.84 Comm | 0.084285 | 0.084285 | 0.084285 | 0.0 | 3.69 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.04 Other | | 0.1653 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 188 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41722 -2226.0793 -2226.0793 -1378.6867 -6639.1456 6206.0642 -3702.9787 -2226.0793 0 41800 -2226.0871 -2226.0871 -313.38967 -331.59027 -251.00786 -357.57089 -2226.0871 0 41900 -2226.0872 -2226.0872 52.342861 49.674684 -6.0696317 113.42353 -2226.0872 0 42000 -2226.0872 -2226.0872 -11.962955 4.279058 -13.591058 -26.576863 -2226.0872 0 42100 -2226.0872 -2226.0872 7.1094489 3.8615497 3.5011035 13.965693 -2226.0872 0 42200 -2226.0872 -2226.0872 -0.95950027 0.95570193 -3.1426188 -0.69158391 -2226.0872 0 42300 -2226.0872 -2226.0872 -0.62707172 0.34055252 -0.70920875 -1.5125589 -2226.0872 0 42361 -2226.0872 -2226.0872 0.45214272 0.77881891 -0.061588703 0.63919795 -2226.0872 0 Loop time of 2.71811 on 1 procs for 639 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 = -2226.07927513 -2226.08724183 -2226.08724183 Force two-norm initial, final = 9.39604 0.00106019 Force max component initial, final = 6.29177 0.000738198 Final line search alpha, max atom move = 1 0.000738198 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7372 | 1.7372 | 1.7372 | 0.0 | 63.91 Neigh | 0.66646 | 0.66646 | 0.66646 | 0.0 | 24.52 Comm | 0.13275 | 0.13275 | 0.13275 | 0.0 | 4.88 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.03 Other | | 0.1807 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60155 ave 60155 max 60155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60155 Ave neighs/atom = 518.578 Neighbor list builds = 306 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42361 -2225.9955 -2225.9955 475.03327 88.93822 72.096316 1264.0653 -2225.9955 0 42400 -2225.996 -2225.996 -49.86561 -74.273869 -23.962749 -51.360212 -2225.996 0 42500 -2225.996 -2225.996 -1.8760529 14.775678 2.4151125 -22.818949 -2225.996 0 42600 -2225.996 -2225.996 0.14088849 -0.095402727 0.53872104 -0.020652846 -2225.996 0 42700 -2225.996 -2225.996 -0.039843088 -0.081302707 -0.10368409 0.065457529 -2225.996 0 42800 -2225.996 -2225.996 -5.4476122e-05 0.00033004242 -0.00042330264 -7.0168139e-05 -2225.996 0 42900 -2225.996 -2225.996 -8.6107128e-06 -6.2036422e-06 3.2932358e-05 -5.2560855e-05 -2225.996 0 43000 -2225.996 -2225.996 -1.8862541e-05 -2.2838499e-05 -2.1549896e-05 -1.2199227e-05 -2225.996 0 43032 -2225.996 -2225.996 -2.770854e-06 5.2562892e-06 -8.5705929e-06 -4.9982582e-06 -2225.996 0 Loop time of 2.39551 on 1 procs for 671 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 = -2225.99545729 -2225.99598384 -2225.99598384 Force two-norm initial, final = 1.26535 1.07492e-08 Force max component initial, final = 1.19784 8.12179e-09 Final line search alpha, max atom move = 1 8.12179e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9172 | 1.9172 | 1.9172 | 0.0 | 80.03 Neigh | 0.189 | 0.189 | 0.189 | 0.0 | 7.89 Comm | 0.075154 | 0.075154 | 0.075154 | 0.0 | 3.14 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.03 Other | | 0.2132 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 82 Dangerous builds = 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 : 43032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43032 -2225.7175 -2225.7175 1439.7344 -6367.813 6850.8266 3836.1898 -2225.7175 0 43100 -2225.7247 -2225.7247 -13.071617 3.9517374 -11.348721 -31.817869 -2225.7247 0 43200 -2225.7248 -2225.7248 -84.855342 -85.295725 -68.472191 -100.79811 -2225.7248 0 43300 -2225.7248 -2225.7248 -2.3191578 4.6317722 -5.2923927 -6.2968528 -2225.7248 0 43400 -2225.7248 -2225.7248 1.1953502 1.3541453 1.6777311 0.55417417 -2225.7248 0 43500 -2225.7248 -2225.7248 -0.09357318 -0.23802733 -0.40459128 0.36189907 -2225.7248 0 43600 -2225.7248 -2225.7248 0.14914303 0.0044971098 0.43048037 0.01245161 -2225.7248 0 43618 -2225.7248 -2225.7248 0.28757224 -0.20197643 0.76353093 0.30116223 -2225.7248 0 Loop time of 2.18669 on 1 procs for 586 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.71753885 -2225.72480063 -2225.72480063 Force two-norm initial, final = 9.66859 0.00086797 Force max component initial, final = 6.49205 0.000723417 Final line search alpha, max atom move = 1 0.000723417 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5151 | 1.5151 | 1.5151 | 0.0 | 69.29 Neigh | 0.37627 | 0.37627 | 0.37627 | 0.0 | 17.21 Comm | 0.10271 | 0.10271 | 0.10271 | 0.0 | 4.70 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.03 Other | | 0.1918 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60178 ave 60178 max 60178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60178 Ave neighs/atom = 518.776 Neighbor list builds = 166 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43618 -2225.0955 -2225.0955 3411.4241 -5500.3182 6925.6591 8808.9315 -2225.0955 0 43700 -2225.1202 -2225.1202 -125.99955 -183.191 54.162173 -248.96981 -2225.1202 0 43800 -2225.1206 -2225.1206 -11.188646 7.3009689 -31.978955 -8.887952 -2225.1206 0 43900 -2225.1206 -2225.1206 5.5764202 5.6619501 4.0756453 6.9916653 -2225.1206 0 44000 -2225.1206 -2225.1206 -0.37542323 -2.0713784 -0.25980188 1.2049106 -2225.1206 0 44100 -2225.1206 -2225.1206 -0.2851268 -0.22192735 -0.27306759 -0.36038545 -2225.1206 0 44200 -2225.1206 -2225.1206 -0.0037936207 -0.02784501 -0.021091756 0.037555903 -2225.1206 0 44300 -2225.1206 -2225.1206 -0.00016526004 0.0003132202 -0.00044476404 -0.00036423628 -2225.1206 0 44400 -2225.1206 -2225.1206 -5.7591247e-07 8.7990637e-08 -8.394473e-07 -9.7628075e-07 -2225.1206 0 44484 -2225.1206 -2225.1206 -3.9855801e-07 -4.7858088e-07 -5.0796471e-07 -2.0912843e-07 -2225.1206 0 Loop time of 3.00046 on 1 procs for 866 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.09548315 -2225.12061438 -2225.12061438 Force two-norm initial, final = 12.1355 6.92841e-10 Force max component initial, final = 8.34822 4.81389e-10 Final line search alpha, max atom move = 1 4.81389e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2705 | 2.2705 | 2.2705 | 0.0 | 75.67 Neigh | 0.36868 | 0.36868 | 0.36868 | 0.0 | 12.29 Comm | 0.10198 | 0.10198 | 0.10198 | 0.0 | 3.40 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.03 Other | | 0.2581 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60150 ave 60150 max 60150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60150 Ave neighs/atom = 518.534 Neighbor list builds = 178 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44484 -2224.3375 -2224.3375 4315.8007 -4615.1467 6390.9421 11171.607 -2224.3375 0 44500 -2224.3685 -2224.3685 463.89828 931.60396 2331.9652 -1871.8744 -2224.3685 0 44600 -2224.3745 -2224.3745 295.27722 635.23695 387.07045 -136.47574 -2224.3745 0 44700 -2224.3749 -2224.3749 -6.6786718 -8.170171 -6.8149023 -5.050942 -2224.3749 0 44800 -2224.3749 -2224.3749 -11.719408 -4.8493878 -19.044638 -11.264197 -2224.3749 0 44900 -2224.3749 -2224.3749 -0.11756083 -0.26409846 0.015711942 -0.10429597 -2224.3749 0 45000 -2224.3749 -2224.3749 0.35830335 0.36673032 0.092676559 0.61550318 -2224.3749 0 45100 -2224.3749 -2224.3749 -0.0046838584 0.018723313 0.001585027 -0.034359915 -2224.3749 0 45200 -2224.3749 -2224.3749 4.6251238e-05 0.00014445815 -5.3758201e-05 4.805377e-05 -2224.3749 0 45300 -2224.3749 -2224.3749 -1.2449148e-07 -1.117236e-07 -4.1544215e-08 -2.2020662e-07 -2224.3749 0 45312 -2224.3749 -2224.3749 -5.9184191e-07 -9.0289875e-07 4.6514937e-07 -1.3377763e-06 -2224.3749 0 Loop time of 3.04887 on 1 procs for 828 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 = -2224.33745289 -2224.37491566 -2224.37491566 Force two-norm initial, final = 13.3877 1.93983e-09 Force max component initial, final = 10.5892 1.26797e-09 Final line search alpha, max atom move = 1 1.26797e-09 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2174 | 2.2174 | 2.2174 | 0.0 | 72.73 Neigh | 0.38131 | 0.38131 | 0.38131 | 0.0 | 12.51 Comm | 0.089662 | 0.089662 | 0.089662 | 0.0 | 2.94 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.03 Other | | 0.3594 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 212 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45312 -2223.5967 -2223.5967 4198.0381 -3778.7275 5390.3165 10982.525 -2223.5967 0 45400 -2223.6329 -2223.6329 -47.907252 -142.55412 22.640833 -23.808466 -2223.6329 0 45500 -2223.6332 -2223.6332 -26.461338 -29.092201 -40.733621 -9.5581914 -2223.6332 0 45600 -2223.6332 -2223.6332 8.188294 11.363096 10.381855 2.8199316 -2223.6332 0 45700 -2223.6332 -2223.6332 -1.833352 1.2474004 -8.342306 1.5948494 -2223.6332 0 45800 -2223.6332 -2223.6332 -0.10858413 -1.0376039 -0.72487564 1.4367271 -2223.6332 0 45900 -2223.6332 -2223.6332 -0.073425592 -0.081037716 0.13305922 -0.27229828 -2223.6332 0 46000 -2223.6332 -2223.6332 0.11431031 0.15920635 0.1207053 0.063019287 -2223.6332 0 46100 -2223.6332 -2223.6332 -0.017799481 0.0035737395 -0.071843825 0.014871642 -2223.6332 0 46200 -2223.6332 -2223.6332 -0.00021229207 -0.00021970529 -0.00019429684 -0.00022287408 -2223.6332 0 46300 -2223.6332 -2223.6332 -3.4045008e-06 9.1786723e-06 4.9324122e-07 -1.9885416e-05 -2223.6332 0 46400 -2223.6332 -2223.6332 -1.0757424e-08 3.9424974e-08 -3.690552e-08 -3.4791726e-08 -2223.6332 0 46408 -2223.6332 -2223.6332 -7.0596167e-09 -3.5897898e-09 -1.8733686e-08 1.1446257e-09 -2223.6332 0 Loop time of 3.7182 on 1 procs for 1096 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 = -2223.59665106 -2223.63323277 -2223.63323277 Force two-norm initial, final = 12.5915 4.90897e-11 Force max component initial, final = 10.4123 1.77635e-11 Final line search alpha, max atom move = 1 1.77635e-11 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8904 | 2.8904 | 2.8904 | 0.0 | 77.74 Neigh | 0.38371 | 0.38371 | 0.38371 | 0.0 | 10.32 Comm | 0.15584 | 0.15584 | 0.15584 | 0.0 | 4.19 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.0013151 | 0.0013151 | 0.0013151 | 0.0 | 0.04 Other | | 0.2867 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59983 ave 59983 max 59983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59983 Ave neighs/atom = 517.095 Neighbor list builds = 187 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46408 -2222.9609 -2222.9609 3716.6113 -2835.8427 4273.7275 9711.9491 -2222.9609 0 46500 -2222.9883 -2222.9883 233.23525 497.44257 -144.24601 346.50918 -2222.9883 0 46600 -2222.9888 -2222.9888 10.830124 9.6128003 13.680323 9.1972474 -2222.9888 0 46700 -2222.9888 -2222.9888 1.3385744 -11.478842 18.145664 -2.6510993 -2222.9888 0 46800 -2222.9889 -2222.9889 -3.1651976 -3.9773315 2.6431872 -8.1614485 -2222.9889 0 46900 -2222.9889 -2222.9889 -0.15109751 0.43046516 -0.26278051 -0.62097717 -2222.9889 0 47000 -2222.9889 -2222.9889 0.49822037 -0.31665593 1.6437654 0.16755162 -2222.9889 0 47035 -2222.9889 -2222.9889 -0.12700048 -0.70030426 -0.11484785 0.43415068 -2222.9889 0 Loop time of 2.35557 on 1 procs for 627 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.96089402 -2222.98885076 -2222.98885076 Force two-norm initial, final = 10.8135 0.000923867 Force max component initial, final = 9.20978 0.00066429 Final line search alpha, max atom move = 1 0.00066429 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5599 | 1.5599 | 1.5599 | 0.0 | 66.22 Neigh | 0.52211 | 0.52211 | 0.52211 | 0.0 | 22.17 Comm | 0.078804 | 0.078804 | 0.078804 | 0.0 | 3.35 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.03 Other | | 0.1938 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59942 ave 59942 max 59942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59942 Ave neighs/atom = 516.741 Neighbor list builds = 227 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47035 -2222.4787 -2222.4787 2793.3905 -1982.7733 3033.3204 7329.6246 -2222.4787 0 47100 -2222.4948 -2222.4948 -487.45539 -709.95896 -661.894 -90.513223 -2222.4948 0 47200 -2222.4951 -2222.4951 13.488983 0.0767315 11.147463 29.242754 -2222.4951 0 47300 -2222.4951 -2222.4951 51.690411 65.879385 59.166605 30.025244 -2222.4951 0 47400 -2222.4951 -2222.4951 2.6791437 4.0829686 1.6467444 2.3077182 -2222.4951 0 47500 -2222.4951 -2222.4951 0.43732646 0.75328999 -0.27352786 0.83221725 -2222.4951 0 47508 -2222.4951 -2222.4951 0.50739881 0.83941159 0.068250693 0.61453414 -2222.4951 0 Loop time of 1.94897 on 1 procs for 473 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 = -2222.47871609 -2222.49506402 -2222.49506402 Force two-norm initial, final = 8.06652 0.00112191 Force max component initial, final = 6.95205 0.000796339 Final line search alpha, max atom move = 1 0.000796339 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1682 | 1.1682 | 1.1682 | 0.0 | 59.94 Neigh | 0.54451 | 0.54451 | 0.54451 | 0.0 | 27.94 Comm | 0.070296 | 0.070296 | 0.070296 | 0.0 | 3.61 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.03 Other | | 0.1652 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59887 ave 59887 max 59887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59887 Ave neighs/atom = 516.267 Neighbor list builds = 189 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47508 -2222.1754 -2222.1754 1753.4664 -1253.0432 1853.3116 4660.1308 -2222.1754 0 47600 -2222.1821 -2222.1821 -2.2546677 -0.9323237 12.567129 -18.398809 -2222.1821 0 47700 -2222.1821 -2222.1821 -2.4958354 -3.1874889 -0.98304903 -3.3169682 -2222.1821 0 47800 -2222.1822 -2222.1822 4.9535094 -10.8796 12.072908 13.667221 -2222.1822 0 47900 -2222.1822 -2222.1822 -2.4040487 -3.1902446 -3.8780672 -0.14383436 -2222.1822 0 48000 -2222.1822 -2222.1822 -0.39708912 -1.6243745 -1.8609986 2.2941057 -2222.1822 0 48100 -2222.1822 -2222.1822 -0.22493701 -1.4540932 1.2122627 -0.43298048 -2222.1822 0 48200 -2222.1822 -2222.1822 -0.025891925 -0.049652106 -0.010445713 -0.017577956 -2222.1822 0 48296 -2222.1822 -2222.1822 0.00019923552 -0.0010290557 0.00075565058 0.00087111168 -2222.1822 0 Loop time of 2.78548 on 1 procs for 788 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 = -2222.17538889 -2222.18215339 -2222.18215339 Force two-norm initial, final = 5.10384 2.42792e-06 Force max component initial, final = 4.42076 9.76326e-07 Final line search alpha, max atom move = 1 9.76326e-07 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0347 | 2.0347 | 2.0347 | 0.0 | 73.05 Neigh | 0.40473 | 0.40473 | 0.40473 | 0.0 | 14.53 Comm | 0.11493 | 0.11493 | 0.11493 | 0.0 | 4.13 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.01 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.04 Other | | 0.2299 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59867 ave 59867 max 59867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59867 Ave neighs/atom = 516.095 Neighbor list builds = 223 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48296 -2222.0625 -2222.0625 646.25883 -483.04188 668.61561 1753.2028 -2222.0625 0 48300 -2222.0628 -2222.0628 -1754.4294 -2909.6472 -2459.4622 105.82105 -2222.0628 0 48400 -2222.0637 -2222.0637 -16.134095 10.655749 -88.90375 29.845716 -2222.0637 0 48500 -2222.0637 -2222.0637 -5.9084983 -12.538478 -7.2912113 2.104194 -2222.0637 0 48600 -2222.0637 -2222.0637 -2.7147587 -10.84991 -0.18416501 2.8897989 -2222.0637 0 48700 -2222.0637 -2222.0637 0.17117119 0.46030017 -0.092326049 0.14553945 -2222.0637 0 48800 -2222.0637 -2222.0637 -0.022264436 0.099143381 0.037010507 -0.2029472 -2222.0637 0 48900 -2222.0637 -2222.0637 -0.0022629632 -0.0013356213 -0.0037542092 -0.0016990593 -2222.0637 0 48915 -2222.0637 -2222.0637 -0.0037566401 -0.0021024677 -0.0057631442 -0.0034043082 -2222.0637 0 Loop time of 2.16584 on 1 procs for 619 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 = -2222.06251967 -2222.06368818 -2222.06368818 Force two-norm initial, final = 1.92958 8.45354e-06 Force max component initial, final = 1.66331 5.46783e-06 Final line search alpha, max atom move = 1 5.46783e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5466 | 1.5466 | 1.5466 | 0.0 | 71.41 Neigh | 0.33009 | 0.33009 | 0.33009 | 0.0 | 15.24 Comm | 0.080379 | 0.080379 | 0.080379 | 0.0 | 3.71 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.03 Other | | 0.2078 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59847 ave 59847 max 59847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59847 Ave neighs/atom = 515.922 Neighbor list builds = 186 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48915 -2222.1429 -2222.1429 -463.60391 212.22104 -442.99062 -1160.0421 -2222.1429 0 49000 -2222.1435 -2222.1435 46.882661 -64.44654 78.607506 126.48702 -2222.1435 0 49100 -2222.1435 -2222.1435 -3.5166948 13.774066 -32.440753 8.1166022 -2222.1435 0 49200 -2222.1435 -2222.1435 -2.3754797 0.46855278 -2.9113204 -4.6836716 -2222.1435 0 49300 -2222.1435 -2222.1435 1.2261476 -2.0548596 4.1842464 1.5490562 -2222.1435 0 49400 -2222.1435 -2222.1435 0.024185921 0.027194343 0.015597017 0.029766404 -2222.1435 0 49500 -2222.1435 -2222.1435 0.00052024731 0.00019346692 0.0010247604 0.00034251458 -2222.1435 0 49600 -2222.1435 -2222.1435 -6.4574137e-07 -2.1053637e-06 6.6464586e-06 -6.4783189e-06 -2222.1435 0 49631 -2222.1435 -2222.1435 -2.7013807e-06 -3.2730263e-06 -3.6089757e-06 -1.2221402e-06 -2222.1435 0 Loop time of 1.83335 on 1 procs for 716 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 = -2222.1429401 -2222.14353332 -2222.14353332 Force two-norm initial, final = 1.26227 4.78528e-09 Force max component initial, final = 1.10061 3.42398e-09 Final line search alpha, max atom move = 1 3.42398e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3656 | 1.3656 | 1.3656 | 0.0 | 74.48 Neigh | 0.26942 | 0.26942 | 0.26942 | 0.0 | 14.70 Comm | 0.045762 | 0.045762 | 0.045762 | 0.0 | 2.50 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.04 Other | | 0.1516 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 151 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 : 49631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49631 -2222.4142 -2222.4142 -1465.4725 1021.9366 -1509.5838 -3908.7702 -2222.4142 0 49700 -2222.4191 -2222.4191 2.7932346 -25.33755 12.002938 21.714316 -2222.4191 0 49800 -2222.4191 -2222.4191 -2.6122026 -2.7495126 -3.3056492 -1.7814461 -2222.4191 0 49900 -2222.4191 -2222.4191 3.7660067 3.0569992 4.6291969 3.6118241 -2222.4191 0 50000 -2222.4191 -2222.4191 -0.22001205 -0.30516841 -0.15267471 -0.20219303 -2222.4191 0 50100 -2222.4191 -2222.4191 -0.1370003 -0.10544691 -0.18174365 -0.12381034 -2222.4191 0 50200 -2222.4191 -2222.4191 -0.0029599448 -0.002986147 -0.0032703484 -0.0026233389 -2222.4191 0 50300 -2222.4191 -2222.4191 -0.00045013647 0.00031548367 -0.00047713017 -0.0011887629 -2222.4191 0 50375 -2222.4191 -2222.4191 2.264964e-06 3.2858803e-06 1.0174521e-06 2.4915595e-06 -2222.4191 0 Loop time of 2.72482 on 1 procs for 744 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 = -2222.41417207 -2222.41912159 -2222.41912159 Force two-norm initial, final = 4.25734 3.31918e-08 Force max component initial, final = 3.7084 7.36468e-09 Final line search alpha, max atom move = 1 7.36468e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0809 | 2.0809 | 2.0809 | 0.0 | 76.37 Neigh | 0.25535 | 0.25535 | 0.25535 | 0.0 | 9.37 Comm | 0.14019 | 0.14019 | 0.14019 | 0.0 | 5.14 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.03 Other | | 0.2474 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 Neighbor list builds = 120 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50375 -2222.8665 -2222.8665 -2397.0958 1789.4793 -2565.0345 -6415.7321 -2222.8665 0 50400 -2222.8784 -2222.8784 56.481961 -22.936248 -301.13483 493.51696 -2222.8784 0 50500 -2222.8797 -2222.8797 102.2978 10.867648 316.4563 -20.430565 -2222.8797 0 50600 -2222.8799 -2222.8799 -2.8265615 -3.5967538 -8.6904701 3.8075396 -2222.8799 0 50700 -2222.8799 -2222.8799 -10.749101 -1.537503 -18.699284 -12.010515 -2222.8799 0 50800 -2222.8799 -2222.8799 0.04482012 0.054570604 0.02166779 0.058221967 -2222.8799 0 50900 -2222.8799 -2222.8799 -0.0003426843 -0.004013971 0.0023205007 0.00066541735 -2222.8799 0 51000 -2222.8799 -2222.8799 0.00092604609 0.0018978982 0.00093202733 -5.1787246e-05 -2222.8799 0 51100 -2222.8799 -2222.8799 -8.2016002e-07 1.2971889e-05 1.0808346e-05 -2.6240715e-05 -2222.8799 0 51188 -2222.8799 -2222.8799 -4.6115803e-07 -2.3696559e-07 -7.053798e-07 -4.411287e-07 -2222.8799 0 Loop time of 2.96948 on 1 procs for 813 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 = -2222.86652395 -2222.87985801 -2222.87985801 Force two-norm initial, final = 7.03838 8.5244e-10 Force max component initial, final = 6.08632 6.69087e-10 Final line search alpha, max atom move = 1 6.69087e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2058 | 2.2058 | 2.2058 | 0.0 | 74.28 Neigh | 0.43977 | 0.43977 | 0.43977 | 0.0 | 14.81 Comm | 0.1072 | 0.1072 | 0.1072 | 0.0 | 3.61 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.03 Other | | 0.2155 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59783 ave 59783 max 59783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59783 Ave neighs/atom = 515.371 Neighbor list builds = 184 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51188 -2223.4767 -2223.4767 -3207.6724 2490.6366 -3601.3492 -8512.3046 -2223.4767 0 51200 -2223.4962 -2223.4962 413.98028 480.25829 -33.334259 795.01679 -2223.4962 0 51300 -2223.5003 -2223.5003 -11.32091 -81.123197 70.644242 -23.483775 -2223.5003 0 51400 -2223.5006 -2223.5006 -0.35891694 38.76502 -6.9727183 -32.869052 -2223.5006 0 51500 -2223.5006 -2223.5006 -2.5648481 -1.6543394 -1.037727 -5.002478 -2223.5006 0 51600 -2223.5006 -2223.5006 -0.069333381 0.025393168 -0.39882837 0.16543506 -2223.5006 0 51700 -2223.5006 -2223.5006 -0.0046183772 0.015534914 -0.022937952 -0.0064520935 -2223.5006 0 51800 -2223.5006 -2223.5006 -0.020861044 -0.015345802 0.0018959183 -0.049133249 -2223.5006 0 51862 -2223.5006 -2223.5006 -0.011148426 -0.00068728181 -0.0099620235 -0.022795972 -2223.5006 0 Loop time of 2.93182 on 1 procs for 674 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.47671857 -2223.50055715 -2223.50055715 Force two-norm initial, final = 9.43256 2.54127e-05 Force max component initial, final = 8.07411 2.16233e-05 Final line search alpha, max atom move = 1 2.16233e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.159 | 2.159 | 2.159 | 0.0 | 73.64 Neigh | 0.43378 | 0.43378 | 0.43378 | 0.0 | 14.80 Comm | 0.099973 | 0.099973 | 0.099973 | 0.0 | 3.41 Output | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.03 Other | | 0.2377 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59799 ave 59799 max 59799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59799 Ave neighs/atom = 515.509 Neighbor list builds = 174 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51862 -2224.2004 -2224.2004 -3802.9117 3241.1364 -4584.4688 -10065.403 -2224.2004 0 51900 -2224.2314 -2224.2314 223.50627 489.36872 142.9454 38.204688 -2224.2314 0 52000 -2224.2336 -2224.2336 13.654545 10.107016 24.227636 6.6289817 -2224.2336 0 52100 -2224.2336 -2224.2336 -2.1895391 -12.073847 -4.6049921 10.110222 -2224.2336 0 52200 -2224.2336 -2224.2336 0.3278301 -12.42032 -6.9983047 20.402115 -2224.2336 0 52300 -2224.2336 -2224.2336 1.0799957 -1.2742508 -0.77750557 5.2917436 -2224.2336 0 52400 -2224.2336 -2224.2336 -0.48072015 -0.42596473 -0.49454086 -0.52165486 -2224.2336 0 52500 -2224.2336 -2224.2336 -0.093241964 -0.30585205 0.10114746 -0.0750213 -2224.2336 0 52590 -2224.2336 -2224.2336 0.024760826 0.032580396 0.020849172 0.020852911 -2224.2336 0 Loop time of 1.9179 on 1 procs for 728 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 = -2224.20042515 -2224.23360895 -2224.23360895 Force two-norm initial, final = 11.3324 6.21927e-05 Force max component initial, final = 9.54546 3.08868e-05 Final line search alpha, max atom move = 1 3.08868e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.351 | 1.351 | 1.351 | 0.0 | 70.44 Neigh | 0.30937 | 0.30937 | 0.30937 | 0.0 | 16.13 Comm | 0.0869 | 0.0869 | 0.0869 | 0.0 | 4.53 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.05 Other | | 0.1696 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59795 ave 59795 max 59795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59795 Ave neighs/atom = 515.474 Neighbor list builds = 192 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52590 -2224.9591 -2224.9591 -3843.2757 4127.291 -5490.8631 -10166.255 -2224.9591 0 52600 -2224.9847 -2224.9847 -3711.2912 2056.997 -8235.0864 -4955.7842 -2224.9847 0 52700 -2224.9946 -2224.9946 32.740277 113.40099 2.4928708 -17.673024 -2224.9946 0 52800 -2224.9946 -2224.9946 36.158257 107.33296 -57.816858 58.958668 -2224.9946 0 52900 -2224.9946 -2224.9946 -2.0684099 -3.6671421 -4.0368946 1.4988069 -2224.9946 0 53000 -2224.9946 -2224.9946 -1.6722586 -1.2114175 -4.5015755 0.69621733 -2224.9946 0 53100 -2224.9946 -2224.9946 3.0146288 4.6309968 3.2047196 1.2081699 -2224.9946 0 53200 -2224.9946 -2224.9946 -0.35878568 -1.0694207 0.58280657 -0.58974289 -2224.9946 0 53300 -2224.9946 -2224.9946 -0.10452394 -0.053777764 -0.30532645 0.045532404 -2224.9946 0 53400 -2224.9946 -2224.9946 0.00020521636 0.12938536 -0.0032526766 -0.12551703 -2224.9946 0 53500 -2224.9946 -2224.9946 0.11898417 0.12378557 0.02419171 0.20897524 -2224.9946 0 53532 -2224.9946 -2224.9946 -0.061344142 0.13101357 -0.044587828 -0.27045817 -2224.9946 0 Loop time of 2.50379 on 1 procs for 942 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 = -2224.95905491 -2224.99462394 -2224.99462394 Force two-norm initial, final = 12.0378 0.000313928 Force max component initial, final = 9.63898 0.000256445 Final line search alpha, max atom move = 1 0.000256445 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9365 | 1.9365 | 1.9365 | 0.0 | 77.34 Neigh | 0.25488 | 0.25488 | 0.25488 | 0.0 | 10.18 Comm | 0.087855 | 0.087855 | 0.087855 | 0.0 | 3.51 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.04 Other | | 0.2232 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 182 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53532 -2225.6243 -2225.6243 -3362.6573 4979.8245 -6222.1618 -8845.6348 -2225.6243 0 53600 -2225.6511 -2225.6511 -11.267511 71.026329 -391.59648 286.76761 -2225.6511 0 53700 -2225.6516 -2225.6516 -130.58428 -153.01945 -165.23207 -73.501317 -2225.6516 0 53800 -2225.6516 -2225.6516 34.017454 70.067839 15.599789 16.384734 -2225.6516 0 53900 -2225.6516 -2225.6516 -0.16565849 0.75515239 -1.0164948 -0.23563307 -2225.6516 0 53910 -2225.6516 -2225.6516 -0.11410937 -0.10393015 -0.11262659 -0.12577137 -2225.6516 0 Loop time of 1.79655 on 1 procs for 378 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 = -2225.62425546 -2225.65160155 -2225.65160155 Force two-norm initial, final = 11.6032 0.000284939 Force max component initial, final = 8.385 0.000119228 Final line search alpha, max atom move = 1 0.000119228 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99948 | 0.99948 | 0.99948 | 0.0 | 55.63 Neigh | 0.57422 | 0.57422 | 0.57422 | 0.0 | 31.96 Comm | 0.053902 | 0.053902 | 0.053902 | 0.0 | 3.00 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.03 Other | | 0.1684 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 172 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 : 53910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53910 -2226.0108 -2226.0108 -1862.8599 5964.9939 -6586.4902 -4967.0835 -2226.0108 0 54000 -2226.0212 -2226.0212 -103.55049 -265.34306 -175.2535 129.94508 -2226.0212 0 54100 -2226.0213 -2226.0213 -25.995846 -37.449882 -19.785121 -20.752535 -2226.0213 0 54200 -2226.0213 -2226.0213 16.530259 10.384526 26.705445 12.500806 -2226.0213 0 54300 -2226.0213 -2226.0213 -7.3146969 -7.2746248 -7.556039 -7.1134268 -2226.0213 0 54337 -2226.0213 -2226.0213 0.72781624 0.63291696 0.90624048 0.64429128 -2226.0213 0 Loop time of 1.84324 on 1 procs for 427 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 = -2226.01077423 -2226.02131621 -2226.02131621 Force two-norm initial, final = 9.77921 0.00165855 Force max component initial, final = 6.24233 0.000859006 Final line search alpha, max atom move = 1 0.000859006 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1041 | 1.1041 | 1.1041 | 0.0 | 59.90 Neigh | 0.57376 | 0.57376 | 0.57376 | 0.0 | 31.13 Comm | 0.06427 | 0.06427 | 0.06427 | 0.0 | 3.49 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.03 Other | | 0.1006 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59814 ave 59814 max 59814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59814 Ave neighs/atom = 515.638 Neighbor list builds = 230 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54337 -2225.9068 -2225.9068 595.00182 6665.8881 -6455.0065 1574.1239 -2225.9068 0 54400 -2225.9107 -2225.9107 -29.390352 48.548348 -71.023926 -65.695477 -2225.9107 0 54500 -2225.9108 -2225.9108 37.527044 94.449893 -27.034434 45.165674 -2225.9108 0 54600 -2225.9109 -2225.9109 2.5322992 6.6860517 -10.252023 11.162869 -2225.9109 0 54700 -2225.9109 -2225.9109 -0.67220478 -1.1190727 -0.35573096 -0.54181068 -2225.9109 0 54800 -2225.9109 -2225.9109 -0.015026513 -0.006297282 0.033137884 -0.071920139 -2225.9109 0 54900 -2225.9109 -2225.9109 -0.0043922548 -0.0049046537 -0.0028566 -0.0054155108 -2225.9109 0 54975 -2225.9109 -2225.9109 0.0033188403 0.00050012297 0.0097637216 -0.0003073236 -2225.9109 0 Loop time of 1.82733 on 1 procs for 638 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 = -2225.90684399 -2225.91087398 -2225.91087398 Force two-norm initial, final = 8.95893 9.32656e-06 Force max component initial, final = 6.31694 9.25541e-06 Final line search alpha, max atom move = 1 9.25541e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2744 | 1.2744 | 1.2744 | 0.0 | 69.74 Neigh | 0.29995 | 0.29995 | 0.29995 | 0.0 | 16.41 Comm | 0.085776 | 0.085776 | 0.085776 | 0.0 | 4.69 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.04 Other | | 0.1663 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 169 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54975 -2225.1653 -2225.1653 3848.0865 6899.4889 -5727.1757 10371.946 -2225.1653 0 55000 -2225.1985 -2225.1985 601.71942 873.65012 317.33412 614.17401 -2225.1985 0 55100 -2225.2015 -2225.2015 33.297011 -3.2828983 78.256859 24.917071 -2225.2015 0 55200 -2225.2016 -2225.2016 -31.900424 -69.219322 28.449089 -54.931038 -2225.2016 0 55300 -2225.2016 -2225.2016 1.3339992 -0.48554108 7.7396261 -3.2520874 -2225.2016 0 55400 -2225.2016 -2225.2016 -3.8230862 -7.3887589 2.4159224 -6.4964222 -2225.2016 0 55500 -2225.2016 -2225.2016 0.79070734 1.2251636 0.55724195 0.58971642 -2225.2016 0 55600 -2225.2016 -2225.2016 -0.022521174 -0.31646162 -0.051493959 0.30039206 -2225.2016 0 55700 -2225.2016 -2225.2016 -0.0063703507 -0.10430237 -0.00048352988 0.085674849 -2225.2016 0 55800 -2225.2016 -2225.2016 -0.00023731277 -0.00046023036 -7.8464787e-05 -0.00017324316 -2225.2016 0 55888 -2225.2016 -2225.2016 1.9197427e-05 2.0770506e-05 2.3160614e-05 1.3661163e-05 -2225.2016 0 Loop time of 3.22658 on 1 procs for 913 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 = -2225.1653027 -2225.20162605 -2225.20162605 Force two-norm initial, final = 13.4087 3.24852e-08 Force max component initial, final = 9.82929 2.19587e-08 Final line search alpha, max atom move = 1 2.19587e-08 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3027 | 2.3027 | 2.3027 | 0.0 | 71.37 Neigh | 0.54582 | 0.54582 | 0.54582 | 0.0 | 16.92 Comm | 0.099618 | 0.099618 | 0.099618 | 0.0 | 3.09 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.03 Other | | 0.2771 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 218 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55888 -2223.8097 -2223.8097 7233.7016 6439.3361 -4527.5661 19789.335 -2223.8097 0 55900 -2223.9019 -2223.9019 -684.00019 -754.46803 -788.53552 -508.99704 -2223.9019 0 56000 -2223.9233 -2223.9233 51.22976 54.270952 60.815912 38.602416 -2223.9233 0 56100 -2223.9241 -2223.9241 -74.406341 -147.93546 6.1299279 -81.41349 -2223.9241 0 56200 -2223.9241 -2223.9241 -269.97265 -144.60148 -233.71567 -431.60081 -2223.9241 0 56300 -2223.9242 -2223.9242 -28.3876 -34.277982 -7.7173113 -43.167506 -2223.9242 0 56400 -2223.9242 -2223.9242 -1.7555113 -2.1011538 -4.0197028 0.85432257 -2223.9242 0 56500 -2223.9242 -2223.9242 -0.5795158 0.60504532 -1.2137095 -1.1298832 -2223.9242 0 56600 -2223.9242 -2223.9242 -0.19546612 -0.32504577 -0.10019272 -0.16115986 -2223.9242 0 56700 -2223.9242 -2223.9242 -0.036670701 -0.033085741 -0.042159569 -0.034766794 -2223.9242 0 56800 -2223.9242 -2223.9242 -0.0064160356 -0.0063922997 -0.0083400269 -0.0045157803 -2223.9242 0 56900 -2223.9242 -2223.9242 -0.0052356077 -0.0038767357 -0.02117395 0.0093438629 -2223.9242 0 57000 -2223.9242 -2223.9242 0.00018802538 0.00034613178 0.0015631294 -0.001345185 -2223.9242 0 57100 -2223.9242 -2223.9242 -1.6552709e-07 1.4618757e-07 -4.3266318e-07 -2.1010567e-07 -2223.9242 0 57149 -2223.9242 -2223.9242 4.0085221e-09 -4.080672e-08 -2.0822482e-08 7.3654768e-08 -2223.9242 0 Loop time of 4.85776 on 1 procs for 1261 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 = -2223.80972591 -2223.92416587 -2223.92416587 Force two-norm initial, final = 21.0885 1.26342e-10 Force max component initial, final = 18.7576 6.98071e-11 Final line search alpha, max atom move = 1 6.98071e-11 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5347 | 3.5347 | 3.5347 | 0.0 | 72.76 Neigh | 0.68763 | 0.68763 | 0.68763 | 0.0 | 14.16 Comm | 0.19974 | 0.19974 | 0.19974 | 0.0 | 4.11 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.01 Modify | 0.0015688 | 0.0015688 | 0.0015688 | 0.0 | 0.03 Other | | 0.4338 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 313 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57149 -2222.0414 -2222.0414 9739.6852 5163.3304 -3250.3472 27306.073 -2222.0414 0 57200 -2222.2373 -2222.2373 -249.57692 944.08245 -685.26568 -1007.5475 -2222.2373 0 57300 -2222.2444 -2222.2444 -141.35886 -160.27881 -452.11421 188.31643 -2222.2444 0 57400 -2222.2446 -2222.2446 -59.525587 -48.848359 -32.081881 -97.646521 -2222.2446 0 57500 -2222.2446 -2222.2446 -7.9644341 -3.5796667 -12.766173 -7.5474623 -2222.2446 0 57600 -2222.2447 -2222.2447 6.9108763 7.0421183 -20.252526 33.943036 -2222.2447 0 57700 -2222.2447 -2222.2447 -15.413263 -7.1327455 -28.223904 -10.883139 -2222.2447 0 57795 -2222.2447 -2222.2447 0.0050561505 -0.023858157 0.028754124 0.010272485 -2222.2447 0 Loop time of 2.89501 on 1 procs for 646 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.04137391 -2222.24465823 -2222.24465823 Force two-norm initial, final = 27.8002 7.25612e-05 Force max component initial, final = 25.892 2.72814e-05 Final line search alpha, max atom move = 1 2.72814e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9546 | 1.9546 | 1.9546 | 0.0 | 67.52 Neigh | 0.61283 | 0.61283 | 0.61283 | 0.0 | 21.17 Comm | 0.088921 | 0.088921 | 0.088921 | 0.0 | 3.07 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.03 Other | | 0.2376 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 314 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57795 -2220.1137 -2220.1137 11181.193 3644.3995 -2081.7103 31980.891 -2220.1137 0 57800 -2220.2855 -2220.2855 -17249.871 -12580.965 -17035.95 -22132.7 -2220.2855 0 57900 -2220.373 -2220.373 1851.1892 -169.92654 1105.6543 4617.8399 -2220.373 0 58000 -2220.3767 -2220.3767 -16.215041 -5.882798 -54.606887 11.844562 -2220.3767 0 58100 -2220.3768 -2220.3768 32.951898 10.655599 27.413087 60.787008 -2220.3768 0 58200 -2220.3768 -2220.3768 -13.593828 -13.037519 -23.077134 -4.6668315 -2220.3768 0 58300 -2220.3768 -2220.3768 -1.5113961 0.12213572 -0.68371054 -3.9726135 -2220.3768 0 58400 -2220.3768 -2220.3768 0.1002245 -0.61776248 0.63170972 0.28672625 -2220.3768 0 58500 -2220.3768 -2220.3768 0.20289393 0.23883217 0.11525159 0.25459803 -2220.3768 0 58600 -2220.3768 -2220.3768 0.13181606 0.13134488 0.11510306 0.14900023 -2220.3768 0 58700 -2220.3768 -2220.3768 -0.022065499 -0.048540212 -0.026844068 0.0091877825 -2220.3768 0 58800 -2220.3768 -2220.3768 0.002188728 0.0038344212 0.00095287966 0.0017788832 -2220.3768 0 58900 -2220.3768 -2220.3768 4.3681779e-06 -9.4286724e-07 1.8409408e-05 -4.3620067e-06 -2220.3768 0 58961 -2220.3768 -2220.3768 5.2108884e-07 3.4378509e-07 7.7933907e-07 4.4014237e-07 -2220.3768 0 Loop time of 4.51539 on 1 procs for 1166 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.11365184 -2220.37678677 -2220.37678677 Force two-norm initial, final = 32.0492 1.09506e-09 Force max component initial, final = 30.3401 7.3981e-10 Final line search alpha, max atom move = 1 7.3981e-10 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2815 | 3.2815 | 3.2815 | 0.0 | 72.67 Neigh | 0.60746 | 0.60746 | 0.60746 | 0.0 | 13.45 Comm | 0.20398 | 0.20398 | 0.20398 | 0.0 | 4.52 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.01 Modify | 0.0015402 | 0.0015402 | 0.0015402 | 0.0 | 0.03 Other | | 0.4206 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 266 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58961 -2218.2229 -2218.2229 11313.599 1967.1091 -1250.3509 33224.038 -2218.2229 0 59000 -2218.4834 -2218.4834 -123.18986 -231.78879 -1739.555 1601.7742 -2218.4834 0 59100 -2218.499 -2218.499 -271.38247 -330.37888 -76.110964 -407.65758 -2218.499 0 59200 -2218.4994 -2218.4994 -9.2085647 -11.129038 -11.501439 -4.995217 -2218.4994 0 59300 -2218.4994 -2218.4994 -9.0698837 -12.851853 4.1882221 -18.54602 -2218.4994 0 59400 -2218.4994 -2218.4994 3.6477483 1.7547233 5.9045378 3.2839839 -2218.4994 0 59500 -2218.4994 -2218.4994 -0.25805267 0.58177338 -1.1551035 -0.20082784 -2218.4994 0 59600 -2218.4994 -2218.4994 0.026084117 0.082269513 0.0097320904 -0.013749253 -2218.4994 0 59700 -2218.4994 -2218.4994 0.0072298983 -0.00061124692 0.013715973 0.0085849685 -2218.4994 0 59794 -2218.4994 -2218.4994 1.3463891e-05 1.1110533e-05 -6.0872014e-06 3.536834e-05 -2218.4994 0 Loop time of 3.35228 on 1 procs for 833 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.22286094 -2218.49940554 -2218.49940554 Force two-norm initial, final = 33.0933 3.72146e-08 Force max component initial, final = 31.5384 3.35711e-08 Final line search alpha, max atom move = 1 3.35711e-08 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.334 | 2.334 | 2.334 | 0.0 | 69.62 Neigh | 0.60609 | 0.60609 | 0.60609 | 0.0 | 18.08 Comm | 0.093821 | 0.093821 | 0.093821 | 0.0 | 2.80 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.01 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.03 Other | | 0.317 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 262 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59794 -2216.4724 -2216.4724 10849.809 787.79771 -651.47882 32413.107 -2216.4724 0 59800 -2216.647 -2216.647 -781.95003 509.86444 136.40059 -2992.1151 -2216.647 0 59900 -2216.7278 -2216.7278 -316.38402 -217.46753 -327.26805 -404.4165 -2216.7278 0 60000 -2216.7293 -2216.7293 -75.483266 -49.209271 -155.35196 -21.888567 -2216.7293 0 60100 -2216.7293 -2216.7293 4.8463975 217.71005 -46.090899 -157.07996 -2216.7293 0 60200 -2216.7294 -2216.7294 -0.10367139 -0.73675316 -0.68815747 1.1138965 -2216.7294 0 60300 -2216.7294 -2216.7294 3.1752782 2.2016159 2.5824354 4.7417833 -2216.7294 0 60400 -2216.7294 -2216.7294 0.077302384 0.099967523 -0.29867609 0.43061571 -2216.7294 0 60500 -2216.7294 -2216.7294 1.2065115 0.93023197 1.1889495 1.5003531 -2216.7294 0 60600 -2216.7294 -2216.7294 0.18786649 0.1738591 0.086512003 0.30322835 -2216.7294 0 60645 -2216.7294 -2216.7294 0.0043808566 -0.19525853 -0.062295889 0.27069699 -2216.7294 0 Loop time of 3.39176 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 = -2216.47236859 -2216.72935695 -2216.72935695 Force two-norm initial, final = 32.1929 0.000330375 Force max component initial, final = 30.7881 0.000257112 Final line search alpha, max atom move = 1 0.000257112 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2324 | 2.2324 | 2.2324 | 0.0 | 65.82 Neigh | 0.71744 | 0.71744 | 0.71744 | 0.0 | 21.15 Comm | 0.13242 | 0.13242 | 0.13242 | 0.0 | 3.90 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.03 Other | | 0.3081 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59761 ave 59761 max 59761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59761 Ave neighs/atom = 515.181 Neighbor list builds = 252 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60645 -2214.9096 -2214.9096 9847.7403 -139.90798 -314.28987 29997.419 -2214.9096 0 60700 -2215.1174 -2215.1174 -1247.3968 -708.33233 -2334.1846 -699.67344 -2215.1174 0 60800 -2215.1283 -2215.1283 -9.0137202 -12.771654 6.8724453 -21.141952 -2215.1283 0 60900 -2215.1285 -2215.1285 -29.844947 -10.848258 -112.50064 33.814056 -2215.1285 0 61000 -2215.1286 -2215.1286 2.5850675 -4.9945832 -17.061128 29.810913 -2215.1286 0 61100 -2215.1286 -2215.1286 -0.89869923 -1.039465 -0.70566926 -0.95096343 -2215.1286 0 61200 -2215.1286 -2215.1286 -3.3191164 -1.0692155 -5.7639072 -3.1242263 -2215.1286 0 61300 -2215.1286 -2215.1286 0.42929197 0.95932009 0.11386739 0.21468843 -2215.1286 0 61307 -2215.1286 -2215.1286 -0.04210585 -0.039636493 0.14952234 -0.2362034 -2215.1286 0 Loop time of 2.80316 on 1 procs for 662 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.90956874 -2215.12856563 -2215.12856563 Force two-norm initial, final = 29.7626 0.000399745 Force max component initial, final = 28.5116 0.000224496 Final line search alpha, max atom move = 1 0.000224496 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7707 | 1.7707 | 1.7707 | 0.0 | 63.17 Neigh | 0.66594 | 0.66594 | 0.66594 | 0.0 | 23.76 Comm | 0.097566 | 0.097566 | 0.097566 | 0.0 | 3.48 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.03 Other | | 0.2679 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59769 ave 59769 max 59769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59769 Ave neighs/atom = 515.25 Neighbor list builds = 257 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 : 61307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61307 -2213.549 -2213.549 8715.9082 -635.52381 -109.12526 26892.374 -2213.549 0 61400 -2213.723 -2213.723 128.28928 844.8049 318.76495 -778.702 -2213.723 0 61500 -2213.7244 -2213.7244 97.151791 136.09566 56.35036 99.009358 -2213.7244 0 61600 -2213.7244 -2213.7244 -32.352325 -53.920398 -32.581765 -10.554811 -2213.7244 0 61700 -2213.7244 -2213.7244 -4.281165 -1.7286509 -2.8327061 -8.2821381 -2213.7244 0 61800 -2213.7244 -2213.7244 1.5158857 3.3744237 -1.2274371 2.4006705 -2213.7244 0 61900 -2213.7244 -2213.7244 0.07875865 0.022564022 0.073172888 0.14053904 -2213.7244 0 62000 -2213.7244 -2213.7244 0.0066446135 0.011298109 -0.0018992882 0.01053502 -2213.7244 0 62058 -2213.7244 -2213.7244 -0.001563807 -0.0016077148 -0.0015700659 -0.0015136403 -2213.7244 0 Loop time of 3.09948 on 1 procs for 751 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.54899058 -2213.72440765 -2213.72440765 Force two-norm initial, final = 26.6667 2.59503e-06 Force max component initial, final = 25.5758 1.52997e-06 Final line search alpha, max atom move = 1 1.52997e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1608 | 2.1608 | 2.1608 | 0.0 | 69.72 Neigh | 0.52029 | 0.52029 | 0.52029 | 0.0 | 16.79 Comm | 0.14735 | 0.14735 | 0.14735 | 0.0 | 4.75 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.03 Other | | 0.2698 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 Neighbor list builds = 259 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62058 -2212.3876 -2212.3876 7481.9737 -1002.8013 -14.921143 23463.643 -2212.3876 0 62100 -2212.5145 -2212.5145 -176.89304 -725.70558 -695.24591 890.27238 -2212.5145 0 62200 -2212.5213 -2212.5213 -32.793875 -66.442977 -112.90838 80.969735 -2212.5213 0 62300 -2212.5213 -2212.5213 7.2971535 10.790001 11.199786 -0.098326416 -2212.5213 0 62400 -2212.5214 -2212.5214 -7.161341 -8.5271256 -6.4751802 -6.4817173 -2212.5214 0 62500 -2212.5214 -2212.5214 -0.28737359 0.03219024 -0.058879359 -0.83543164 -2212.5214 0 62600 -2212.5214 -2212.5214 -0.17864953 -0.12225583 -0.54287016 0.1291774 -2212.5214 0 62700 -2212.5214 -2212.5214 0.15342102 0.17945853 0.25685623 0.023948289 -2212.5214 0 62800 -2212.5214 -2212.5214 0.0033657211 -0.041538839 0.024412964 0.027223039 -2212.5214 0 62876 -2212.5214 -2212.5214 0.00056457468 -0.00019173403 0.0010396646 0.00084579341 -2212.5214 0 Loop time of 3.09771 on 1 procs for 818 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.38759633 -2212.52135342 -2212.52135342 Force two-norm initial, final = 23.2622 1.37527e-06 Force max component initial, final = 22.3273 9.89751e-07 Final line search alpha, max atom move = 1 9.89751e-07 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2431 | 2.2431 | 2.2431 | 0.0 | 72.41 Neigh | 0.42556 | 0.42556 | 0.42556 | 0.0 | 13.74 Comm | 0.10915 | 0.10915 | 0.10915 | 0.0 | 3.52 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.04 Other | | 0.3185 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 182 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62876 -2211.4171 -2211.4171 6217.2646 -1172.4427 64.053563 19760.183 -2211.4171 0 62900 -2211.5031 -2211.5031 1065.7553 3202.3815 80.769694 -85.88541 -2211.5031 0 63000 -2211.5131 -2211.5131 -268.27402 -104.21719 -507.10802 -193.49684 -2211.5131 0 63100 -2211.5135 -2211.5135 -84.448129 115.55467 -186.93161 -181.96745 -2211.5135 0 63200 -2211.5135 -2211.5135 -2.5382824 14.556362 4.0860843 -26.257294 -2211.5135 0 63300 -2211.5135 -2211.5135 -0.1766766 -5.5755055 4.2016849 0.84379087 -2211.5135 0 63400 -2211.5135 -2211.5135 0.28711601 0.45481618 0.53978978 -0.13325795 -2211.5135 0 63500 -2211.5135 -2211.5135 0.21290466 0.39632941 0.35183271 -0.10944813 -2211.5135 0 63600 -2211.5135 -2211.5135 0.00036878543 -0.0016427142 0.0023616211 0.00038744942 -2211.5135 0 63700 -2211.5135 -2211.5135 7.4375716e-05 7.0164032e-05 0.00012621435 2.6748762e-05 -2211.5135 0 63785 -2211.5135 -2211.5135 -2.5442128e-07 -3.6405604e-08 -9.9193134e-07 2.6507312e-07 -2211.5135 0 Loop time of 3.67239 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 = -2211.41712812 -2211.51350699 -2211.51350699 Force two-norm initial, final = 19.6042 1.13706e-09 Force max component initial, final = 18.8125 9.44721e-10 Final line search alpha, max atom move = 1 9.44721e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5846 | 2.5846 | 2.5846 | 0.0 | 70.38 Neigh | 0.61566 | 0.61566 | 0.61566 | 0.0 | 16.76 Comm | 0.19244 | 0.19244 | 0.19244 | 0.0 | 5.24 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.03 Other | | 0.2782 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 260 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63785 -2210.6257 -2210.6257 5016.3353 -1197.1599 44.281869 16201.884 -2210.6257 0 63800 -2210.6814 -2210.6814 -28.675795 3809.7924 -3778.0792 -117.74062 -2210.6814 0 63900 -2210.6913 -2210.6913 -35.192933 -91.461845 17.980597 -32.097551 -2210.6913 0 64000 -2210.6913 -2210.6913 -15.290926 -88.097088 -21.730522 63.954831 -2210.6913 0 64100 -2210.6913 -2210.6913 7.7734381 -3.7940251 8.9734235 18.140916 -2210.6913 0 64200 -2210.6913 -2210.6913 -2.3999831 -4.4060783 -0.69601469 -2.0978564 -2210.6913 0 64300 -2210.6913 -2210.6913 0.010308163 -0.1234328 0.18251713 -0.028159835 -2210.6913 0 64400 -2210.6913 -2210.6913 0.019318487 0.082120754 -0.032078097 0.007912803 -2210.6913 0 64500 -2210.6913 -2210.6913 0.006094693 0.092957203 -0.076087871 0.0014147471 -2210.6913 0 64600 -2210.6913 -2210.6913 5.3956463e-05 7.6138806e-05 8.519655e-05 5.3403347e-07 -2210.6913 0 64685 -2210.6913 -2210.6913 -1.1183111e-05 4.9058323e-05 -7.6202299e-05 -6.4053563e-06 -2210.6913 0 Loop time of 3.32701 on 1 procs for 900 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.62570018 -2210.69132375 -2210.69132375 Force two-norm initial, final = 16.0839 8.67028e-08 Force max component initial, final = 15.4315 7.26021e-08 Final line search alpha, max atom move = 1 7.26021e-08 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3544 | 2.3544 | 2.3544 | 0.0 | 70.77 Neigh | 0.50399 | 0.50399 | 0.50399 | 0.0 | 15.15 Comm | 0.10893 | 0.10893 | 0.10893 | 0.0 | 3.27 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.03 Other | | 0.3583 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59652 ave 59652 max 59652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59652 Ave neighs/atom = 514.241 Neighbor list builds = 208 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64685 -2210.0031 -2210.0031 3926.252 -1053.4577 59.396327 12772.817 -2210.0031 0 64700 -2210.0379 -2210.0379 -389.37915 3811.5399 -3458.0073 -1521.6701 -2210.0379 0 64800 -2210.0444 -2210.0444 -230.49159 -348.59052 -239.86293 -103.02132 -2210.0444 0 64900 -2210.0445 -2210.0445 39.835877 -29.219104 134.952 13.774739 -2210.0445 0 65000 -2210.0445 -2210.0445 18.984654 21.158562 13.890061 21.905339 -2210.0445 0 65100 -2210.0445 -2210.0445 -0.54166916 -2.8458151 0.29511072 0.9256969 -2210.0445 0 65200 -2210.0445 -2210.0445 -0.55227831 -0.26744391 -0.76624887 -0.62314214 -2210.0445 0 65262 -2210.0445 -2210.0445 -0.27446745 -0.38784118 -0.067921199 -0.36763998 -2210.0445 0 Loop time of 2.27177 on 1 procs for 577 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.00308473 -2210.0444848 -2210.0444848 Force two-norm initial, final = 12.6851 0.000532042 Force max component initial, final = 12.1698 0.000369648 Final line search alpha, max atom move = 1 0.000369648 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6572 | 1.6572 | 1.6572 | 0.0 | 72.95 Neigh | 0.37145 | 0.37145 | 0.37145 | 0.0 | 16.35 Comm | 0.10067 | 0.10067 | 0.10067 | 0.0 | 4.43 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.03 Other | | 0.1415 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59631 ave 59631 max 59631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59631 Ave neighs/atom = 514.06 Neighbor list builds = 158 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65262 -2209.5408 -2209.5408 2868.5515 -840.38794 34.482457 9411.56 -2209.5408 0 65300 -2209.5625 -2209.5625 -83.120036 -109.73407 -104.86654 -34.759491 -2209.5625 0 65400 -2209.5638 -2209.5638 20.057481 -77.726811 91.508071 46.391184 -2209.5638 0 65500 -2209.5639 -2209.5639 -35.724699 16.368378 -5.8592782 -117.6832 -2209.5639 0 65600 -2209.5639 -2209.5639 -1.613129 7.6239758 -4.7237058 -7.7396571 -2209.5639 0 65700 -2209.5639 -2209.5639 -2.2589921 -1.1834986 -4.009704 -1.5837737 -2209.5639 0 65800 -2209.5639 -2209.5639 0.10233754 0.18410037 0.090970976 0.031941271 -2209.5639 0 65900 -2209.5639 -2209.5639 0.07292508 -0.0078135411 0.13038483 0.096203952 -2209.5639 0 65909 -2209.5639 -2209.5639 0.0018617592 0.049906694 0.05493539 -0.099256806 -2209.5639 0 Loop time of 2.7472 on 1 procs for 647 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.54075509 -2209.56388327 -2209.56388327 Force two-norm initial, final = 9.35568 0.000166816 Force max component initial, final = 8.96984 9.45988e-05 Final line search alpha, max atom move = 1 9.45988e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8041 | 1.8041 | 1.8041 | 0.0 | 65.67 Neigh | 0.65653 | 0.65653 | 0.65653 | 0.0 | 23.90 Comm | 0.11307 | 0.11307 | 0.11307 | 0.0 | 4.12 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.03 Other | | 0.1724 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 252 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65909 -2209.232 -2209.232 1959.9505 -511.16925 73.73047 6317.2903 -2209.232 0 66000 -2209.2424 -2209.2424 51.269986 -50.431696 129.73177 74.509879 -2209.2424 0 66100 -2209.2425 -2209.2425 9.9029594 -9.7929486 12.72715 26.774676 -2209.2425 0 66200 -2209.2425 -2209.2425 -1.4781429 2.964149 1.2899207 -8.6884985 -2209.2425 0 66300 -2209.2425 -2209.2425 -0.22381665 -0.51860666 -0.041074601 -0.11176869 -2209.2425 0 66400 -2209.2425 -2209.2425 -0.10887701 0.040324011 -0.23417571 -0.13277934 -2209.2425 0 66500 -2209.2425 -2209.2425 -0.0027182892 -0.0038304732 -0.0026498438 -0.0016745504 -2209.2425 0 66600 -2209.2425 -2209.2425 -0.0063448195 -0.012473173 -0.0015232325 -0.0050380533 -2209.2425 0 66691 -2209.2425 -2209.2425 2.0914722e-07 1.7045587e-06 -1.2091178e-06 1.3200077e-07 -2209.2425 0 Loop time of 2.94492 on 1 procs for 782 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.23195322 -2209.2425408 -2209.2425408 Force two-norm initial, final = 6.27453 3.44128e-09 Force max component initial, final = 6.02211 1.62517e-09 Final line search alpha, max atom move = 1 1.62517e-09 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2201 | 2.2201 | 2.2201 | 0.0 | 75.39 Neigh | 0.3472 | 0.3472 | 0.3472 | 0.0 | 11.79 Comm | 0.11722 | 0.11722 | 0.11722 | 0.0 | 3.98 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.03 Other | | 0.2591 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59641 ave 59641 max 59641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59641 Ave neighs/atom = 514.147 Neighbor list builds = 161 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66691 -2209.0723 -2209.0723 953.85718 -279.29349 -45.90552 3186.7705 -2209.0723 0 66700 -2209.0746 -2209.0746 -355.90266 -294.0307 -2011.8839 1238.2066 -2209.0746 0 66800 -2209.0752 -2209.0752 -114.8292 -244.27701 -302.70327 202.49268 -2209.0752 0 66900 -2209.0752 -2209.0752 -0.11856597 -1.9091133 10.95254 -9.3991243 -2209.0752 0 67000 -2209.0752 -2209.0752 -1.2959875 -5.4646415 -2.7706035 4.3472823 -2209.0752 0 67100 -2209.0752 -2209.0752 -0.10536103 -0.44954451 0.11262713 0.020834299 -2209.0752 0 67200 -2209.0752 -2209.0752 0.26591161 0.59110646 0.098984922 0.10764346 -2209.0752 0 67300 -2209.0752 -2209.0752 -0.012660734 -0.039787707 0.016297774 -0.01449227 -2209.0752 0 67390 -2209.0752 -2209.0752 -0.00085949049 0.00023933817 0.0002098057 -0.0030276153 -2209.0752 0 Loop time of 2.68192 on 1 procs for 699 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.07230815 -2209.07524982 -2209.07524982 Force two-norm initial, final = 3.17692 3.83904e-06 Force max component initial, final = 3.03832 2.88658e-06 Final line search alpha, max atom move = 1 2.88658e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.888 | 1.888 | 1.888 | 0.0 | 70.40 Neigh | 0.3667 | 0.3667 | 0.3667 | 0.0 | 13.67 Comm | 0.14425 | 0.14425 | 0.14425 | 0.0 | 5.38 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.013161 | 0.013161 | 0.013161 | 0.0 | 0.49 Other | | 0.2695 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 Neighbor list builds = 156 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67390 -2209.0588 -2209.0588 115.70303 45.972944 -28.674642 329.81078 -2209.0588 0 67400 -2209.0589 -2209.0589 -115.47321 -14.182804 81.06453 -413.30136 -2209.0589 0 67500 -2209.059 -2209.059 -16.853791 -9.30191 -26.820422 -14.439041 -2209.059 0 67600 -2209.059 -2209.059 -16.948414 -4.4311747 -34.449172 -11.964894 -2209.059 0 67700 -2209.059 -2209.059 -0.3641876 0.015267767 -1.0504731 -0.057357503 -2209.059 0 67800 -2209.059 -2209.059 -0.0070372005 0.045014052 0.024344321 -0.090469975 -2209.059 0 67900 -2209.059 -2209.059 -0.00011812614 -0.00021243284 -0.00013384337 -8.1022016e-06 -2209.059 0 68000 -2209.059 -2209.059 -2.6990456e-05 -2.7829965e-05 -3.1763741e-05 -2.137766e-05 -2209.059 0 68017 -2209.059 -2209.059 2.2076937e-05 -2.2984541e-06 2.6645189e-05 4.1884076e-05 -2209.059 0 Loop time of 2.34168 on 1 procs for 627 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.05879109 -2209.05900164 -2209.05900164 Force two-norm initial, final = 0.394249 4.74807e-08 Force max component initial, final = 0.314471 3.9936e-08 Final line search alpha, max atom move = 1 3.9936e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7469 | 1.7469 | 1.7469 | 0.0 | 74.60 Neigh | 0.277 | 0.277 | 0.277 | 0.0 | 11.83 Comm | 0.085411 | 0.085411 | 0.085411 | 0.0 | 3.65 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.04 Other | | 0.2313 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59656 ave 59656 max 59656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59656 Ave neighs/atom = 514.276 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 : 68017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68017 -2209.1913 -2209.1913 -792.16759 215.22891 -51.438814 -2540.2929 -2209.1913 0 68100 -2209.1932 -2209.1932 22.994375 -73.022554 -46.008462 188.01414 -2209.1932 0 68200 -2209.1932 -2209.1932 -1.0015745 1.7902779 -0.34302977 -4.4519715 -2209.1932 0 68300 -2209.1932 -2209.1932 -2.0921368 -10.366114 -1.5765917 5.6662957 -2209.1932 0 68400 -2209.1932 -2209.1932 0.87898785 0.40074451 0.41300249 1.8232166 -2209.1932 0 68500 -2209.1932 -2209.1932 -0.60365915 -0.8894594 -0.77813114 -0.14338692 -2209.1932 0 68600 -2209.1932 -2209.1932 -0.34351689 0.020538162 -0.31910102 -0.73198781 -2209.1932 0 68670 -2209.1932 -2209.1932 -0.041825217 -0.056733044 -0.19105742 0.12231481 -2209.1932 0 Loop time of 2.46712 on 1 procs for 653 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 = -2209.19128655 -2209.19324812 -2209.19324812 Force two-norm initial, final = 2.53151 0.000250979 Force max component initial, final = 2.42216 0.000182162 Final line search alpha, max atom move = 1 0.000182162 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.808 | 1.808 | 1.808 | 0.0 | 73.28 Neigh | 0.30616 | 0.30616 | 0.30616 | 0.0 | 12.41 Comm | 0.087405 | 0.087405 | 0.087405 | 0.0 | 3.54 Output | 0.014124 | 0.014124 | 0.014124 | 0.0 | 0.57 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.03 Other | | 0.2506 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 Neighbor list builds = 136 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68670 -2209.472 -2209.472 -1676.0063 428.30385 -102.8663 -5353.4564 -2209.472 0 68700 -2209.4794 -2209.4794 -417.92715 -563.97025 248.23359 -938.04479 -2209.4794 0 68800 -2209.4802 -2209.4802 16.521381 42.750573 1.6030158 5.2105539 -2209.4802 0 68900 -2209.4802 -2209.4802 -17.923175 -22.025599 -0.87598718 -30.867939 -2209.4802 0 69000 -2209.4803 -2209.4803 -11.563118 -19.194632 -10.434379 -5.0603429 -2209.4803 0 69100 -2209.4803 -2209.4803 0.23366344 1.252803 -0.77668166 0.22486896 -2209.4803 0 69193 -2209.4803 -2209.4803 0.69782118 1.1651315 -0.010611642 0.93894368 -2209.4803 0 Loop time of 3.48718 on 1 procs for 523 steps with 116 atoms 33.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.47202192 -2209.4802505 -2209.4802505 Force two-norm initial, final = 5.31769 0.00152214 Force max component initial, final = 5.10418 0.00111072 Final line search alpha, max atom move = 1 0.00111072 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8454 | 1.8454 | 1.8454 | 0.0 | 52.92 Neigh | 0.53491 | 0.53491 | 0.53491 | 0.0 | 15.34 Comm | 0.24229 | 0.24229 | 0.24229 | 0.0 | 6.95 Output | 0.017105 | 0.017105 | 0.017105 | 0.0 | 0.49 Modify | 0.046793 | 0.046793 | 0.046793 | 0.0 | 1.34 Other | | 0.8007 | | | 22.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59664 ave 59664 max 59664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59664 Ave neighs/atom = 514.345 Neighbor list builds = 186 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69193 -2209.9065 -2209.9065 -2508.0219 641.02899 -63.962677 -8101.132 -2209.9065 0 69200 -2209.9192 -2209.9192 38.252016 156.38496 -449.63957 408.01066 -2209.9192 0 69300 -2209.9254 -2209.9254 42.018401 177.4632 -74.846847 23.43885 -2209.9254 0 69400 -2209.9255 -2209.9255 0.60855121 9.6918341 -8.4833098 0.61712926 -2209.9255 0 69500 -2209.9255 -2209.9255 7.87125 9.9597605 6.0211042 7.6328853 -2209.9255 0 69600 -2209.9255 -2209.9255 -2.5834965 -1.665859 -3.7018403 -2.3827902 -2209.9255 0 69700 -2209.9255 -2209.9255 0.42639924 -0.52135634 -0.5299046 2.3304587 -2209.9255 0 69800 -2209.9255 -2209.9255 -0.11928084 -0.28322664 -0.030513962 -0.044101924 -2209.9255 0 69879 -2209.9255 -2209.9255 -0.041025217 0.11146066 -0.31936058 0.084824265 -2209.9255 0 Loop time of 2.49288 on 1 procs for 686 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 = -2209.90648485 -2209.92547609 -2209.92547609 Force two-norm initial, final = 8.04274 0.000365223 Force max component initial, final = 7.72287 0.000304393 Final line search alpha, max atom move = 1 0.000304393 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.698 | 1.698 | 1.698 | 0.0 | 68.12 Neigh | 0.43372 | 0.43372 | 0.43372 | 0.0 | 17.40 Comm | 0.098119 | 0.098119 | 0.098119 | 0.0 | 3.94 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0017831 | 0.0017831 | 0.0017831 | 0.0 | 0.07 Other | | 0.261 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59660 ave 59660 max 59660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59660 Ave neighs/atom = 514.31 Neighbor list builds = 181 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69879 -2210.5006 -2210.5006 -3350.8607 826.47426 -62.380292 -10816.676 -2210.5006 0 69900 -2210.5317 -2210.5317 -1149.6696 -775.48953 -508.51089 -2165.0085 -2210.5317 0 70000 -2210.5348 -2210.5348 -16.047358 11.181356 29.059721 -88.383152 -2210.5348 0 70100 -2210.535 -2210.535 -12.039282 -13.759252 -8.7307537 -13.62784 -2210.535 0 70200 -2210.535 -2210.535 2.0765206 1.0700754 0.86519733 4.2942891 -2210.535 0 70300 -2210.535 -2210.535 2.8669739 2.17041 4.3348487 2.0956632 -2210.535 0 70400 -2210.535 -2210.535 -3.2952763 -3.3717235 -5.1458513 -1.368254 -2210.535 0 70500 -2210.535 -2210.535 0.090163584 0.071436561 0.20687332 -0.0078191327 -2210.535 0 70600 -2210.535 -2210.535 -0.011748038 0.011261634 -0.046206995 -0.00029875349 -2210.535 0 70700 -2210.535 -2210.535 -1.994646e-07 2.8601612e-06 3.6779775e-06 -7.1365325e-06 -2210.535 0 70800 -2210.535 -2210.535 1.8175312e-08 1.6660339e-08 -3.6178972e-08 7.404457e-08 -2210.535 0 70839 -2210.535 -2210.535 5.1721276e-08 1.3121687e-08 1.1247525e-07 2.9566889e-08 -2210.535 0 Loop time of 2.3138 on 1 procs for 960 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 = -2210.50056314 -2210.53497041 -2210.53497041 Force two-norm initial, final = 10.7365 1.64351e-10 Force max component initial, final = 10.3095 1.07175e-10 Final line search alpha, max atom move = 1 1.07175e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7873 | 1.7873 | 1.7873 | 0.0 | 77.25 Neigh | 0.23401 | 0.23401 | 0.23401 | 0.0 | 10.11 Comm | 0.067585 | 0.067585 | 0.067585 | 0.0 | 2.92 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.01 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.05 Other | | 0.2234 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59635 ave 59635 max 59635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59635 Ave neighs/atom = 514.095 Neighbor list builds = 192 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 : 70839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70839 -2211.2626 -2211.2626 -4199.0492 948.4182 -10.287241 -13535.278 -2211.2626 0 70900 -2211.3151 -2211.3151 -608.56856 -1565.1151 -362.31498 101.72443 -2211.3151 0 71000 -2211.3173 -2211.3173 -41.83242 -157.84806 -29.323997 61.674799 -2211.3173 0 71100 -2211.3173 -2211.3173 10.957784 22.687328 3.4316329 6.7543928 -2211.3173 0 71200 -2211.3173 -2211.3173 0.61131415 -1.8322007 0.6272106 3.0389325 -2211.3173 0 71300 -2211.3173 -2211.3173 0.90205003 -2.1642314 3.3713322 1.4990493 -2211.3173 0 71400 -2211.3173 -2211.3173 -0.26888347 -0.11109742 -0.49009337 -0.20545964 -2211.3173 0 71464 -2211.3173 -2211.3173 -0.47268305 -0.27002451 -0.69857685 -0.44944778 -2211.3173 0 Loop time of 1.63438 on 1 procs for 625 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 = -2211.26257871 -2211.31728589 -2211.31728589 Force two-norm initial, final = 13.4282 0.0010784 Force max component initial, final = 12.8971 0.000665435 Final line search alpha, max atom move = 1 0.000665435 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0637 | 1.0637 | 1.0637 | 0.0 | 65.08 Neigh | 0.33187 | 0.33187 | 0.33187 | 0.0 | 20.31 Comm | 0.09867 | 0.09867 | 0.09867 | 0.0 | 6.04 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.05 Other | | 0.1391 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 204 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71464 -2212.203 -2212.203 -5085.5076 980.08642 -53.971733 -16182.638 -2212.203 0 71500 -2212.2767 -2212.2767 323.38638 310.49817 145.33072 514.33024 -2212.2767 0 71600 -2212.2829 -2212.2829 5.0130248 -26.76592 47.788798 -5.9838032 -2212.2829 0 71700 -2212.2829 -2212.2829 32.582173 38.813564 -7.3506579 66.283613 -2212.2829 0 71800 -2212.2829 -2212.2829 0.82772627 0.75574369 0.93981678 0.78761836 -2212.2829 0 71880 -2212.2829 -2212.2829 0.73593008 1.2523692 1.0948349 -0.13941391 -2212.2829 0 Loop time of 1.11127 on 1 procs for 416 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 = -2212.20301794 -2212.28294705 -2212.28294705 Force two-norm initial, final = 16.0498 0.00172188 Force max component initial, final = 15.4144 0.00119237 Final line search alpha, max atom move = 1 0.00119237 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73142 | 0.73142 | 0.73142 | 0.0 | 65.82 Neigh | 0.21539 | 0.21539 | 0.21539 | 0.0 | 19.38 Comm | 0.051835 | 0.051835 | 0.051835 | 0.0 | 4.66 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.04 Other | | 0.1121 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59715 ave 59715 max 59715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59715 Ave neighs/atom = 514.784 Neighbor list builds = 178 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71880 -2213.3316 -2213.3316 -5972.5765 857.78031 -2.0513359 -18773.458 -2213.3316 0 71900 -2213.4247 -2213.4247 598.53357 1629.9369 -1236.1647 1401.8285 -2213.4247 0 72000 -2213.4412 -2213.4412 -44.691263 -131.01593 368.26915 -371.32701 -2213.4412 0 72100 -2213.4415 -2213.4415 -26.282663 -30.459038 -26.367156 -22.021796 -2213.4415 0 72200 -2213.4416 -2213.4416 3.2188247 -13.120047 14.358691 8.41783 -2213.4416 0 72300 -2213.4416 -2213.4416 0.98920636 0.2714252 1.0889169 1.607277 -2213.4416 0 72400 -2213.4416 -2213.4416 -0.34445109 -0.89564097 -0.2463244 0.10861211 -2213.4416 0 72500 -2213.4416 -2213.4416 -0.073392627 0.14086952 -0.14894829 -0.21209912 -2213.4416 0 72537 -2213.4416 -2213.4416 0.24679263 0.37837317 -0.034743626 0.39674833 -2213.4416 0 Loop time of 2.67516 on 1 procs for 657 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.33158735 -2213.44156178 -2213.44156178 Force two-norm initial, final = 18.6109 0.00069366 Force max component initial, final = 17.8748 0.000377758 Final line search alpha, max atom move = 1 0.000377758 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.959 | 1.959 | 1.959 | 0.0 | 73.23 Neigh | 0.44381 | 0.44381 | 0.44381 | 0.0 | 16.59 Comm | 0.071128 | 0.071128 | 0.071128 | 0.0 | 2.66 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.03 Other | | 0.2001 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 Neighbor list builds = 202 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72537 -2214.656 -2214.656 -6876.6483 592.89362 55.00548 -21277.844 -2214.656 0 72600 -2214.7963 -2214.7963 754.17826 1109.8944 -8.7259659 1161.3663 -2214.7963 0 72700 -2214.8 -2214.8 -9.8684283 -46.877355 -79.983371 97.255441 -2214.8 0 72800 -2214.8 -2214.8 -8.5445217 -41.791659 8.9302858 7.2278078 -2214.8 0 72900 -2214.8 -2214.8 -6.1395013 11.55097 -11.639699 -18.329775 -2214.8 0 73000 -2214.8 -2214.8 0.61339846 0.98626847 1.0130813 -0.15915436 -2214.8 0 73100 -2214.8 -2214.8 -0.0029068849 0.009629395 -0.066249565 0.047899516 -2214.8 0 73200 -2214.8 -2214.8 -0.0017073698 0.00050966552 -0.0058819894 0.00025021432 -2214.8 0 73300 -2214.8 -2214.8 -0.00010088995 -0.00011086608 -0.00011076623 -8.1037538e-05 -2214.8 0 73400 -2214.8 -2214.8 7.645749e-08 8.7747927e-08 -1.1347279e-08 1.5297182e-07 -2214.8 0 73409 -2214.8 -2214.8 6.3778141e-08 5.9172648e-08 4.9586367e-08 8.2575407e-08 -2214.8 0 Loop time of 3.50906 on 1 procs for 872 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 = -2214.65602671 -2214.80004701 -2214.80004701 Force two-norm initial, final = 21.0852 1.18731e-10 Force max component initial, final = 20.2496 7.8586e-11 Final line search alpha, max atom move = 1 7.8586e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5088 | 2.5088 | 2.5088 | 0.0 | 71.49 Neigh | 0.59328 | 0.59328 | 0.59328 | 0.0 | 16.91 Comm | 0.075105 | 0.075105 | 0.075105 | 0.0 | 2.14 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.03 Other | | 0.3305 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 246 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73409 -2216.1762 -2216.1762 -7727.8234 151.70214 176.30508 -23511.478 -2216.1762 0 73500 -2216.3533 -2216.3533 155.95684 -31.693276 194.25992 305.30388 -2216.3533 0 73600 -2216.3556 -2216.3556 12.267053 25.914618 9.5889839 1.297558 -2216.3556 0 73700 -2216.3557 -2216.3557 -9.2057963 -11.505466 -13.516022 -2.595901 -2216.3557 0 73800 -2216.3557 -2216.3557 -14.845386 7.6317895 -12.980405 -39.187544 -2216.3557 0 73900 -2216.3557 -2216.3557 -1.8794871 -4.4666539 -1.2721967 0.1003893 -2216.3557 0 74000 -2216.3557 -2216.3557 -0.37025143 -0.70502799 -0.50700147 0.10127517 -2216.3557 0 74100 -2216.3557 -2216.3557 -0.0038955562 0.021333427 -0.06360403 0.030583934 -2216.3557 0 74200 -2216.3557 -2216.3557 0.00097888504 -0.0029835658 0.0011438916 0.0047763293 -2216.3557 0 74300 -2216.3557 -2216.3557 0.0017832267 0.0020639327 0.0032380759 4.7671663e-05 -2216.3557 0 74400 -2216.3557 -2216.3557 -0.00029674104 1.1561369e-05 -0.00036692178 -0.00053486272 -2216.3557 0 74500 -2216.3557 -2216.3557 -5.8996404e-05 -4.6440282e-05 -5.3096722e-05 -7.7452207e-05 -2216.3557 0 74600 -2216.3557 -2216.3557 1.6988568e-07 5.8100002e-07 -1.4388853e-07 7.2545546e-08 -2216.3557 0 74639 -2216.3557 -2216.3557 -9.1931584e-08 -1.5050475e-07 -1.3484734e-07 9.5573308e-09 -2216.3557 0 Loop time of 4.92939 on 1 procs for 1230 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.17615205 -2216.35573209 -2216.35573209 Force two-norm initial, final = 23.2998 2.39263e-10 Force max component initial, final = 22.3632 1.43056e-10 Final line search alpha, max atom move = 1 1.43056e-10 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6854 | 3.6854 | 3.6854 | 0.0 | 74.76 Neigh | 0.64807 | 0.64807 | 0.64807 | 0.0 | 13.15 Comm | 0.1363 | 0.1363 | 0.1363 | 0.0 | 2.77 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.01 Modify | 0.0016367 | 0.0016367 | 0.0016367 | 0.0 | 0.03 Other | | 0.4576 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7910 ave 7910 max 7910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 274 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74639 -2217.8772 -2217.8772 -8410.5194 -480.98499 370.21772 -25120.791 -2217.8772 0 74700 -2218.0821 -2218.0821 -955.74905 -1479.5 -6.8601164 -1380.8871 -2218.0821 0 74800 -2218.0883 -2218.0883 70.773508 127.8964 62.51631 21.907811 -2218.0883 0 74900 -2218.0884 -2218.0884 21.315739 -28.333415 35.602502 56.678128 -2218.0884 0 75000 -2218.0884 -2218.0884 3.2363084 0.11406584 8.5499978 1.0448617 -2218.0884 0 75100 -2218.0884 -2218.0884 -0.28814154 -2.7937108 -0.15842459 2.0877108 -2218.0884 0 75200 -2218.0884 -2218.0884 -1.7424798 -3.8183434 -3.7870059 2.3779099 -2218.0884 0 75300 -2218.0884 -2218.0884 0.33969573 0.21216699 0.13058097 0.67633921 -2218.0884 0 75400 -2218.0884 -2218.0884 0.016793623 -0.10434946 -0.030995936 0.18572627 -2218.0884 0 75500 -2218.0884 -2218.0884 0.0066304066 0.0065966567 0.0025226608 0.010771902 -2218.0884 0 75600 -2218.0884 -2218.0884 0.00015045586 0.00026884313 3.5974694e-05 0.00014654977 -2218.0884 0 75700 -2218.0884 -2218.0884 -2.8173759e-08 -4.2417231e-07 3.8364526e-07 -4.3994228e-08 -2218.0884 0 75717 -2218.0884 -2218.0884 4.9694753e-08 8.3713596e-08 -2.9369149e-10 6.5664355e-08 -2218.0884 0 Loop time of 4.27116 on 1 procs for 1078 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.87719746 -2218.08838632 -2218.08838632 Force two-norm initial, final = 24.9228 1.47662e-10 Force max component initial, final = 23.8797 7.95189e-11 Final line search alpha, max atom move = 1 7.95189e-11 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2881 | 3.2881 | 3.2881 | 0.0 | 76.98 Neigh | 0.48793 | 0.48793 | 0.48793 | 0.0 | 11.42 Comm | 0.08468 | 0.08468 | 0.08468 | 0.0 | 1.98 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.01 Modify | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 0.03 Other | | 0.4087 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7919 ave 7919 max 7919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 222 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75717 -2219.7129 -2219.7129 -8825.0751 -1328.2118 806.18444 -25953.198 -2219.7129 0 75800 -2219.942 -2219.942 -103.35173 -64.979657 -254.09066 9.0151146 -2219.942 0 75900 -2219.9441 -2219.9441 -22.121999 -53.822654 7.0609371 -19.604278 -2219.9441 0 76000 -2219.9442 -2219.9442 1.3146609 -13.577619 -1.8340554 19.355657 -2219.9442 0 76100 -2219.9442 -2219.9442 -1.4881429 -2.0509522 -0.35764663 -2.05583 -2219.9442 0 76200 -2219.9442 -2219.9442 -0.84879921 -0.10017555 -2.2001504 -0.24607167 -2219.9442 0 76300 -2219.9442 -2219.9442 -0.018748046 0.10956144 -0.074254102 -0.091551477 -2219.9442 0 76400 -2219.9442 -2219.9442 0.0062843831 0.040587568 -0.01577251 -0.0059619082 -2219.9442 0 76500 -2219.9442 -2219.9442 1.1519342e-05 1.6837664e-05 3.1464342e-07 1.7405718e-05 -2219.9442 0 76600 -2219.9442 -2219.9442 -4.8691471e-07 -5.5076845e-08 -1.0075418e-06 -3.9812547e-07 -2219.9442 0 76646 -2219.9442 -2219.9442 -5.1508518e-08 -8.2717515e-08 -6.9252779e-08 -2.5552608e-09 -2219.9442 0 Loop time of 3.77753 on 1 procs for 929 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.71293976 -2219.94419592 -2219.94419592 Force two-norm initial, final = 25.8048 1.27255e-10 Force max component initial, final = 24.6555 7.85219e-11 Final line search alpha, max atom move = 1 7.85219e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7374 | 2.7374 | 2.7374 | 0.0 | 72.47 Neigh | 0.57457 | 0.57457 | 0.57457 | 0.0 | 15.21 Comm | 0.12737 | 0.12737 | 0.12737 | 0.0 | 3.37 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.03 Other | | 0.3367 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7918 ave 7918 max 7918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59918 ave 59918 max 59918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59918 Ave neighs/atom = 516.534 Neighbor list builds = 214 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76646 -2221.592 -2221.592 -8813.8021 -2433.6148 1444.7097 -25452.501 -2221.592 0 76700 -2221.8065 -2221.8065 -99.177664 -860.70424 679.54386 -116.37262 -2221.8065 0 76800 -2221.8192 -2221.8192 -259.34319 -870.67134 -281.98192 374.6237 -2221.8192 0 76900 -2221.8193 -2221.8193 -22.106415 0.75078898 1.1842172 -68.254251 -2221.8193 0 77000 -2221.8194 -2221.8194 2.4354179 38.907654 -10.093303 -21.508098 -2221.8194 0 77100 -2221.8194 -2221.8194 5.8917482 6.0559147 8.1442875 3.4750423 -2221.8194 0 77200 -2221.8194 -2221.8194 0.1182004 0.12972975 0.25468168 -0.029810212 -2221.8194 0 77266 -2221.8194 -2221.8194 0.12916019 0.26319818 0.21706621 -0.09278382 -2221.8194 0 Loop time of 2.81217 on 1 procs for 620 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.59196668 -2221.81935761 -2221.81935761 Force two-norm initial, final = 25.4317 0.000387054 Force max component initial, final = 24.1644 0.000249699 Final line search alpha, max atom move = 1 0.000249699 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.775 | 1.775 | 1.775 | 0.0 | 63.12 Neigh | 0.64664 | 0.64664 | 0.64664 | 0.0 | 22.99 Comm | 0.13611 | 0.13611 | 0.13611 | 0.0 | 4.84 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.03 Other | | 0.2534 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 266 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77266 -2223.3603 -2223.3603 -8256.1357 -3797.2084 2276.8612 -23248.06 -2223.3603 0 77300 -2223.5389 -2223.5389 -149.69168 2990.469 -2256.5216 -1183.0224 -2223.5389 0 77400 -2223.5492 -2223.5492 -39.74403 -83.966045 -24.813923 -10.452121 -2223.5492 0 77500 -2223.5493 -2223.5493 -17.152857 -14.353179 -30.772395 -6.3329964 -2223.5493 0 77600 -2223.5493 -2223.5493 -4.2140219 -44.681447 3.777239 28.262142 -2223.5493 0 77700 -2223.5493 -2223.5493 -2.867545 7.1062718 -3.3511197 -12.357787 -2223.5493 0 77800 -2223.5493 -2223.5493 -1.0558557 -0.7220943 -1.5204942 -0.92497861 -2223.5493 0 77900 -2223.5493 -2223.5493 -0.8716697 -1.1798091 -0.72374744 -0.71145256 -2223.5493 0 78000 -2223.5493 -2223.5493 -0.013662832 0.07805398 0.026951675 -0.14599415 -2223.5493 0 78100 -2223.5493 -2223.5493 -0.0002677627 -0.0026239431 5.7805013e-05 0.00176285 -2223.5493 0 78200 -2223.5493 -2223.5493 -7.5408434e-06 -6.8002302e-06 -1.2902328e-05 -2.9199726e-06 -2223.5493 0 78300 -2223.5493 -2223.5493 1.1395707e-07 4.8522498e-07 2.1942368e-07 -3.6277745e-07 -2223.5493 0 78310 -2223.5493 -2223.5493 7.6883717e-07 6.9315114e-07 3.668315e-06 -2.0549547e-06 -2223.5493 0 Loop time of 4.31391 on 1 procs for 1044 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.36028927 -2223.54933588 -2223.54933588 Force two-norm initial, final = 23.4844 4.05902e-09 Force max component initial, final = 22.058 3.47844e-09 Final line search alpha, max atom move = 1 3.47844e-09 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1433 | 3.1433 | 3.1433 | 0.0 | 72.87 Neigh | 0.61027 | 0.61027 | 0.61027 | 0.0 | 14.15 Comm | 0.15456 | 0.15456 | 0.15456 | 0.0 | 3.58 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.01 Modify | 0.0013607 | 0.0013607 | 0.0013607 | 0.0 | 0.03 Other | | 0.4041 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7916 ave 7916 max 7916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60015 ave 60015 max 60015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60015 Ave neighs/atom = 517.371 Neighbor list builds = 241 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78310 -2224.8053 -2224.8053 -6778.9362 -5342.9101 3485.5093 -18479.408 -2224.8053 0 78400 -2224.9237 -2224.9237 31.001883 168.36153 178.42989 -253.78578 -2224.9237 0 78500 -2224.9248 -2224.9248 17.22435 37.397638 97.282787 -83.007376 -2224.9248 0 78600 -2224.9249 -2224.9249 -0.58394281 -12.600531 -5.5356385 16.384341 -2224.9249 0 78700 -2224.9249 -2224.9249 -2.4467786 -3.9408105 3.7592459 -7.158771 -2224.9249 0 78800 -2224.9249 -2224.9249 1.0524839 -1.8379366 0.88338346 4.112005 -2224.9249 0 78900 -2224.9249 -2224.9249 -0.34778281 -1.0418398 -0.54258227 0.54107364 -2224.9249 0 79000 -2224.9249 -2224.9249 0.019533608 0.0084288151 0.049352716 0.00081929346 -2224.9249 0 79100 -2224.9249 -2224.9249 -0.00054049493 -0.00046374586 -0.00051210037 -0.00064563856 -2224.9249 0 79200 -2224.9249 -2224.9249 -6.9926056e-07 -1.7197748e-07 -3.5636981e-06 1.6378939e-06 -2224.9249 0 79236 -2224.9249 -2224.9249 -6.8420648e-07 -1.1255827e-06 -5.365683e-07 -3.9046841e-07 -2224.9249 0 Loop time of 3.91259 on 1 procs for 926 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.80529453 -2224.92488663 -2224.92488663 Force two-norm initial, final = 19.3509 1.2748e-09 Force max component initial, final = 17.5241 1.06701e-09 Final line search alpha, max atom move = 1 1.06701e-09 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6729 | 2.6729 | 2.6729 | 0.0 | 68.32 Neigh | 0.70033 | 0.70033 | 0.70033 | 0.0 | 17.90 Comm | 0.16236 | 0.16236 | 0.16236 | 0.0 | 4.15 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.03 Other | | 0.3755 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60110 ave 60110 max 60110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60110 Ave neighs/atom = 518.19 Neighbor list builds = 270 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79236 -2225.7154 -2225.7154 -4248.9135 -6354.1017 4915.2348 -11307.874 -2225.7154 0 79300 -2225.7602 -2225.7602 -1841.1618 -1841.0425 -1856.0356 -1826.4075 -2225.7602 0 79400 -2225.7617 -2225.7617 8.5724063 129.00789 145.71826 -249.00893 -2225.7617 0 79500 -2225.7618 -2225.7618 3.9547866 4.5389879 2.8926436 4.4327283 -2225.7618 0 79600 -2225.7618 -2225.7618 -1.7659591 -1.2260779 -0.95497165 -3.1168279 -2225.7618 0 79700 -2225.7618 -2225.7618 -1.5449377 0.35081255 -3.4686326 -1.5169931 -2225.7618 0 79800 -2225.7618 -2225.7618 2.4404104 2.9134255 -0.21333521 4.6211411 -2225.7618 0 79900 -2225.7618 -2225.7618 0.28063711 0.48371753 0.22156552 0.13662829 -2225.7618 0 80000 -2225.7618 -2225.7618 -0.0020864712 0.0016357476 -0.0030100631 -0.0048850981 -2225.7618 0 80100 -2225.7618 -2225.7618 -1.362952e-06 -2.075398e-06 -8.4021362e-07 -1.1732443e-06 -2225.7618 0 80131 -2225.7618 -2225.7618 -8.5854385e-06 -3.4005287e-05 -2.4687347e-05 3.2936319e-05 -2225.7618 0 Loop time of 3.87952 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 = -2225.71536419 -2225.76176822 -2225.76176822 Force two-norm initial, final = 13.6057 5.07891e-08 Force max component initial, final = 10.7189 3.22319e-08 Final line search alpha, max atom move = 1 3.22319e-08 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6732 | 2.6732 | 2.6732 | 0.0 | 68.91 Neigh | 0.72757 | 0.72757 | 0.72757 | 0.0 | 18.75 Comm | 0.14671 | 0.14671 | 0.14671 | 0.0 | 3.78 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.03 Other | | 0.3306 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 265 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80131 -2225.9884 -2225.9884 -1174.8516 -6564.3093 6178.9815 -3139.227 -2225.9884 0 80200 -2225.9948 -2225.9948 -138.81802 42.514126 -315.38582 -143.58236 -2225.9948 0 80300 -2225.9949 -2225.9949 8.9491183 50.518846 17.40391 -41.075401 -2225.9949 0 80400 -2225.995 -2225.995 4.3975031 -2.8140624 26.83716 -10.830588 -2225.995 0 80500 -2225.995 -2225.995 -0.54524792 -0.3562333 -0.60093703 -0.67857342 -2225.995 0 80575 -2225.995 -2225.995 0.11436225 -0.62877488 -0.415316 1.3871776 -2225.995 0 Loop time of 2.0567 on 1 procs for 444 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.98836266 -2225.99496216 -2225.99496216 Force two-norm initial, final = 9.12473 0.00153147 Force max component initial, final = 6.22093 0.00131465 Final line search alpha, max atom move = 1 0.00131465 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3168 | 1.3168 | 1.3168 | 0.0 | 64.03 Neigh | 0.50553 | 0.50553 | 0.50553 | 0.0 | 24.58 Comm | 0.042903 | 0.042903 | 0.042903 | 0.0 | 2.09 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.03 Other | | 0.1907 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 196 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80575 -2225.721 -2225.721 1416.2657 263.87148 203.68584 3781.2397 -2225.721 0 80600 -2225.7252 -2225.7252 131.69692 -37.962954 150.7866 282.26713 -2225.7252 0 80700 -2225.7257 -2225.7257 1.4006716 9.6999452 0.0007057071 -5.4986361 -2225.7257 0 80800 -2225.7257 -2225.7257 -11.953559 -18.610706 -9.4171048 -7.8328666 -2225.7257 0 80900 -2225.7257 -2225.7257 0.86856525 7.6100728 -7.0427093 2.0383323 -2225.7257 0 81000 -2225.7257 -2225.7257 -0.073658379 -0.25513521 -0.048513508 0.082673578 -2225.7257 0 81100 -2225.7257 -2225.7257 -0.029917826 -0.12772523 0.0034454349 0.034526314 -2225.7257 0 81188 -2225.7257 -2225.7257 -0.010571161 0.0045752156 -0.0093352317 -0.026953466 -2225.7257 0 Loop time of 2.56055 on 1 procs for 613 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.72103908 -2225.72567235 -2225.72567235 Force two-norm initial, final = 3.78415 3.14993e-05 Force max component initial, final = 3.58322 2.55412e-05 Final line search alpha, max atom move = 1 2.55412e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8647 | 1.8647 | 1.8647 | 0.0 | 72.82 Neigh | 0.31895 | 0.31895 | 0.31895 | 0.0 | 12.46 Comm | 0.1194 | 0.1194 | 0.1194 | 0.0 | 4.66 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.03 Other | | 0.2565 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 164 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81188 -2225.3722 -2225.3722 1848.234 -6071.7889 6672.9407 4943.5503 -2225.3722 0 81200 -2225.3805 -2225.3805 1133.1204 -399.52539 1946.6573 1852.2292 -2225.3805 0 81300 -2225.3822 -2225.3822 -15.802233 -20.560735 1.6974127 -28.543376 -2225.3822 0 81400 -2225.3823 -2225.3823 10.191027 10.716095 19.199773 0.65721353 -2225.3823 0 81500 -2225.3823 -2225.3823 3.4305075 -0.42368194 0.43031321 10.284891 -2225.3823 0 81600 -2225.3823 -2225.3823 -4.1510747 -2.9747709 -6.4379944 -3.0404587 -2225.3823 0 81700 -2225.3823 -2225.3823 0.0047725495 0.012712623 -0.00086229532 0.0024673206 -2225.3823 0 81800 -2225.3823 -2225.3823 -8.7051919e-05 -0.00057946449 -0.00028181231 0.00060012105 -2225.3823 0 81890 -2225.3823 -2225.3823 -6.2544723e-06 -3.9568759e-06 -9.4936166e-06 -5.3129245e-06 -2225.3823 0 Loop time of 2.98119 on 1 procs for 702 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.37216916 -2225.3822639 -2225.3822639 Force two-norm initial, final = 9.88159 1.43003e-08 Force max component initial, final = 6.32394 8.99587e-09 Final line search alpha, max atom move = 1 8.99587e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0665 | 2.0665 | 2.0665 | 0.0 | 69.32 Neigh | 0.48807 | 0.48807 | 0.48807 | 0.0 | 16.37 Comm | 0.084465 | 0.084465 | 0.084465 | 0.0 | 2.83 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.03 Other | | 0.341 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 Neighbor list builds = 210 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81890 -2224.704 -2224.704 3672.0418 -5330.2281 6696.1806 9650.1729 -2224.704 0 81900 -2224.7248 -2224.7248 -2033.1353 -2820.2348 -371.71343 -2907.4576 -2224.7248 0 82000 -2224.7329 -2224.7329 10.687939 112.40456 -31.546666 -48.794073 -2224.7329 0 82100 -2224.7332 -2224.7332 -8.1534082 -18.861575 -9.1382161 3.5395668 -2224.7332 0 82200 -2224.7332 -2224.7332 -5.4082365 -8.2795669 -4.0351725 -3.9099701 -2224.7332 0 82300 -2224.7332 -2224.7332 10.609209 23.073401 -10.041917 18.796144 -2224.7332 0 82400 -2224.7332 -2224.7332 6.0499221 -0.27730807 4.6649791 13.762095 -2224.7332 0 82500 -2224.7332 -2224.7332 -1.5897216 -1.8763792 -1.1033348 -1.7894509 -2224.7332 0 82600 -2224.7332 -2224.7332 0.15358128 -0.049027653 0.44670343 0.063068054 -2224.7332 0 82700 -2224.7332 -2224.7332 -0.0098532116 -0.003726446 -0.0061464578 -0.019686731 -2224.7332 0 82800 -2224.7332 -2224.7332 -0.00078532381 0.0020321307 7.5636085e-05 -0.0044637382 -2224.7332 0 82823 -2224.7332 -2224.7332 -0.00059346449 -0.00054624221 -0.00057518092 -0.00065897033 -2224.7332 0 Loop time of 3.68497 on 1 procs for 933 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.70401824 -2224.73318534 -2224.73318534 Force two-norm initial, final = 12.5726 1.28863e-06 Force max component initial, final = 9.14637 6.24536e-07 Final line search alpha, max atom move = 1 6.24536e-07 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8264 | 2.8264 | 2.8264 | 0.0 | 76.70 Neigh | 0.44156 | 0.44156 | 0.44156 | 0.0 | 11.98 Comm | 0.08582 | 0.08582 | 0.08582 | 0.0 | 2.33 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.01 Modify | 0.001229 | 0.001229 | 0.001229 | 0.0 | 0.03 Other | | 0.3297 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60114 ave 60114 max 60114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60114 Ave neighs/atom = 518.224 Neighbor list builds = 161 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82823 -2223.9242 -2223.9242 4383.836 -4438.3542 6048.3761 11541.486 -2223.9242 0 82900 -2223.9636 -2223.9636 76.522005 464.09539 437.28415 -671.81353 -2223.9636 0 83000 -2223.9642 -2223.9642 -2.1073399 -5.3034522 29.095106 -30.113673 -2223.9642 0 83100 -2223.9642 -2223.9642 -6.4828325 -12.172746 -0.71911023 -6.5566409 -2223.9642 0 83200 -2223.9642 -2223.9642 1.8729137 0.68591717 1.3190591 3.6137649 -2223.9642 0 83259 -2223.9642 -2223.9642 -1.1741204 -1.7411237 -1.0717365 -0.709501 -2223.9642 0 Loop time of 2.0176 on 1 procs for 436 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.92422626 -2223.96422036 -2223.96422036 Force two-norm initial, final = 13.5076 0.0021041 Force max component initial, final = 10.941 0.00165122 Final line search alpha, max atom move = 1 0.00165122 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.266 | 1.266 | 1.266 | 0.0 | 62.75 Neigh | 0.50756 | 0.50756 | 0.50756 | 0.0 | 25.16 Comm | 0.087947 | 0.087947 | 0.087947 | 0.0 | 4.36 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.03 Other | | 0.1554 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 208 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83259 -2223.1757 -2223.1757 4241.2235 -3617.6353 5055.1861 11286.12 -2223.1757 0 83300 -2223.2111 -2223.2111 178.64961 334.03589 -27.571654 229.48458 -2223.2111 0 83400 -2223.2135 -2223.2135 26.546228 18.943476 39.569841 21.125366 -2223.2135 0 83500 -2223.2136 -2223.2136 1.8719474 1.7660628 -1.2048615 5.0546408 -2223.2136 0 83600 -2223.2136 -2223.2136 0.29462062 4.0408347 -1.2967217 -1.8602511 -2223.2136 0 83700 -2223.2136 -2223.2136 -0.40809753 0.34994488 -1.2998544 -0.27438306 -2223.2136 0 83800 -2223.2136 -2223.2136 -0.13436578 -0.31157453 -0.15706615 0.06554334 -2223.2136 0 83900 -2223.2136 -2223.2136 0.042188688 -0.053016557 0.15734896 0.022233658 -2223.2136 0 83950 -2223.2136 -2223.2136 0.0071936012 -0.025419899 0.10743449 -0.060433783 -2223.2136 0 Loop time of 2.89339 on 1 procs for 691 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.17574339 -2223.21359853 -2223.21359853 Force two-norm initial, final = 12.6844 0.000124256 Force max component initial, final = 10.7014 0.000101884 Final line search alpha, max atom move = 1 0.000101884 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0433 | 2.0433 | 2.0433 | 0.0 | 70.62 Neigh | 0.49283 | 0.49283 | 0.49283 | 0.0 | 17.03 Comm | 0.10291 | 0.10291 | 0.10291 | 0.0 | 3.56 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.03 Other | | 0.2533 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59999 ave 59999 max 59999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59999 Ave neighs/atom = 517.233 Neighbor list builds = 177 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83950 -2222.5397 -2222.5397 3695.4646 -2702.9922 3994.2979 9795.0881 -2222.5397 0 84000 -2222.5665 -2222.5665 50.246426 -323.95703 185.29313 289.40318 -2222.5665 0 84100 -2222.5679 -2222.5679 -19.714352 -26.18393 -5.3378578 -27.621267 -2222.5679 0 84200 -2222.5679 -2222.5679 -4.1387415 -14.153817 -1.9456258 3.683218 -2222.5679 0 84300 -2222.5679 -2222.5679 -30.233828 -0.13609779 -78.283988 -12.281399 -2222.5679 0 84400 -2222.5679 -2222.5679 -0.38720256 0.050258326 -0.23909846 -0.97276756 -2222.5679 0 84500 -2222.5679 -2222.5679 0.37479313 0.15191983 0.78438086 0.18807869 -2222.5679 0 84600 -2222.5679 -2222.5679 0.0039118352 0.0098147581 0.011855985 -0.0099352373 -2222.5679 0 84700 -2222.5679 -2222.5679 -5.5357798e-06 3.3514899e-05 -0.00055132586 0.00050120362 -2222.5679 0 84711 -2222.5679 -2222.5679 -6.3667737e-05 -1.8328761e-05 -8.491503e-05 -8.775942e-05 -2222.5679 0 Loop time of 3.21308 on 1 procs for 761 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.53967179 -2222.5679175 -2222.5679175 Force two-norm initial, final = 10.7619 4.10614e-07 Force max component initial, final = 9.28977 8.67093e-08 Final line search alpha, max atom move = 1 8.67093e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3252 | 2.3252 | 2.3252 | 0.0 | 72.37 Neigh | 0.48712 | 0.48712 | 0.48712 | 0.0 | 15.16 Comm | 0.1122 | 0.1122 | 0.1122 | 0.0 | 3.49 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.03 Other | | 0.2873 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59934 ave 59934 max 59934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59934 Ave neighs/atom = 516.672 Neighbor list builds = 202 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84711 -2222.0606 -2222.0606 2796.4923 -1900.2691 2896.5321 7393.2138 -2222.0606 0 84800 -2222.0767 -2222.0767 14.788953 37.169786 -75.750636 82.947709 -2222.0767 0 84900 -2222.077 -2222.077 -44.719534 -23.394719 -37.280628 -73.483256 -2222.077 0 85000 -2222.077 -2222.077 11.372328 9.2247014 13.19334 11.698942 -2222.077 0 85100 -2222.077 -2222.077 -0.63410413 -1.8560796 -2.6276714 2.5814386 -2222.077 0 85168 -2222.077 -2222.077 0.16853215 0.27847987 0.11224968 0.11486691 -2222.077 0 Loop time of 2.07609 on 1 procs for 457 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.06059334 -2222.07698 -2222.07698 Force two-norm initial, final = 8.05722 0.000359349 Force max component initial, final = 7.01323 0.000264223 Final line search alpha, max atom move = 1 0.000264223 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.377 | 1.377 | 1.377 | 0.0 | 66.33 Neigh | 0.44611 | 0.44611 | 0.44611 | 0.0 | 21.49 Comm | 0.067424 | 0.067424 | 0.067424 | 0.0 | 3.25 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.03 Other | | 0.1848 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59883 ave 59883 max 59883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59883 Ave neighs/atom = 516.233 Neighbor list builds = 194 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85168 -2221.762 -2221.762 1727.6582 -1180.6102 1739.6827 4623.9022 -2221.762 0 85200 -2221.7679 -2221.7679 40.880674 -81.999207 58.830655 145.81057 -2221.7679 0 85300 -2221.7686 -2221.7686 20.049119 15.370807 3.2787968 41.497752 -2221.7686 0 85400 -2221.7686 -2221.7686 4.2253652 5.7012713 3.6409272 3.3338971 -2221.7686 0 85500 -2221.7686 -2221.7686 -1.0806537 0.21277239 -0.65509407 -2.7996393 -2221.7686 0 85600 -2221.7686 -2221.7686 0.07272635 -0.52330711 0.51939119 0.22209497 -2221.7686 0 85700 -2221.7686 -2221.7686 0.0056365083 0.013255899 -0.033138552 0.036792178 -2221.7686 0 85800 -2221.7686 -2221.7686 0.0071246392 0.0056540354 0.0062273491 0.009492533 -2221.7686 0 85900 -2221.7686 -2221.7686 -1.6191303e-05 0.00065802927 -0.00085342966 0.00014682648 -2221.7686 0 86000 -2221.7686 -2221.7686 -2.9894404e-07 -2.1622679e-07 -1.6490406e-07 -5.1570128e-07 -2221.7686 0 86020 -2221.7686 -2221.7686 2.300174e-08 3.2814997e-08 3.138887e-08 4.8013528e-09 -2221.7686 0 Loop time of 3.38251 on 1 procs for 852 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.76195004 -2221.76859218 -2221.76859218 Force two-norm initial, final = 5.01951 8.00846e-11 Force max component initial, final = 4.38694 3.11373e-11 Final line search alpha, max atom move = 1 3.11373e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4941 | 2.4941 | 2.4941 | 0.0 | 73.74 Neigh | 0.43232 | 0.43232 | 0.43232 | 0.0 | 12.78 Comm | 0.12912 | 0.12912 | 0.12912 | 0.0 | 3.82 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.03 Other | | 0.3255 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59859 ave 59859 max 59859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59859 Ave neighs/atom = 516.026 Neighbor list builds = 146 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86020 -2221.6536 -2221.6536 648.72123 -443.36756 648.02534 1741.5059 -2221.6536 0 86100 -2221.6547 -2221.6547 -22.201304 5.8808546 -6.3290563 -66.15571 -2221.6547 0 86200 -2221.6548 -2221.6548 23.477043 20.280526 10.758655 39.391946 -2221.6548 0 86300 -2221.6548 -2221.6548 -0.48726331 -0.83248196 -0.90584958 0.27654161 -2221.6548 0 86326 -2221.6548 -2221.6548 -0.29583639 -0.071708472 0.34371302 -1.1595137 -2221.6548 0 Loop time of 1.36716 on 1 procs for 306 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.65363486 -2221.65476407 -2221.65476407 Force two-norm initial, final = 1.90107 0.00126783 Force max component initial, final = 1.65242 0.00110019 Final line search alpha, max atom move = 1 0.00110019 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91285 | 0.91285 | 0.91285 | 0.0 | 66.77 Neigh | 0.23163 | 0.23163 | 0.23163 | 0.0 | 16.94 Comm | 0.052308 | 0.052308 | 0.052308 | 0.0 | 3.83 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.03 Other | | 0.1699 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59839 ave 59839 max 59839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59839 Ave neighs/atom = 515.853 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86326 -2221.7383 -2221.7383 -487.31816 219.14705 -445.47107 -1235.6305 -2221.7383 0 86400 -2221.7389 -2221.7389 1.0880261 15.891093 -6.0619603 -6.5650541 -2221.7389 0 86500 -2221.7389 -2221.7389 -3.6053811 -1.1840834 -9.7467669 0.11470715 -2221.7389 0 86600 -2221.7389 -2221.7389 2.8026002 1.3040341 8.0404962 -0.93672972 -2221.7389 0 86700 -2221.7389 -2221.7389 -0.59036398 -0.17925451 -1.0460521 -0.54578532 -2221.7389 0 86800 -2221.7389 -2221.7389 -0.018040712 0.10099858 -0.10558765 -0.049533065 -2221.7389 0 86900 -2221.7389 -2221.7389 -0.00031209778 -0.00044443296 -0.0012034251 0.00071156466 -2221.7389 0 87000 -2221.7389 -2221.7389 -1.8400634e-05 -1.3226199e-05 -1.802366e-05 -2.3952042e-05 -2221.7389 0 87096 -2221.7389 -2221.7389 -6.4927425e-07 1.0365123e-07 -5.1119907e-07 -1.5402749e-06 -2221.7389 0 Loop time of 3.02297 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 = -2221.73826019 -2221.73890668 -2221.73890668 Force two-norm initial, final = 1.33265 1.58327e-09 Force max component initial, final = 1.17247 1.46154e-09 Final line search alpha, max atom move = 1 1.46154e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2517 | 2.2517 | 2.2517 | 0.0 | 74.49 Neigh | 0.30365 | 0.30365 | 0.30365 | 0.0 | 10.04 Comm | 0.16649 | 0.16649 | 0.16649 | 0.0 | 5.51 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.03 Other | | 0.3 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59819 ave 59819 max 59819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59819 Ave neighs/atom = 515.681 Neighbor list builds = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87096 -2222.0131 -2222.0131 -1457.1944 1035.0753 -1442.5884 -3964.0702 -2222.0131 0 87100 -2222.0156 -2222.0156 -557.43932 1437.8249 1735.1316 -4845.2744 -2222.0156 0 87200 -2222.0182 -2222.0182 59.369359 55.300829 47.178191 75.629058 -2222.0182 0 87300 -2222.0182 -2222.0182 21.116427 38.423883 -0.38814955 25.313547 -2222.0182 0 87400 -2222.0182 -2222.0182 -1.6180999 -1.5627943 -3.8329413 0.54143583 -2222.0182 0 87500 -2222.0182 -2222.0182 -0.39106228 -0.048974419 2.930349 -4.0545614 -2222.0182 0 87600 -2222.0182 -2222.0182 -0.013420738 0.035363622 -0.010829754 -0.064796081 -2222.0182 0 87700 -2222.0182 -2222.0182 0.00013059683 0.00047378524 -0.00050918564 0.0004271909 -2222.0182 0 87800 -2222.0182 -2222.0182 0.00023839028 0.00077546967 7.9302325e-05 -0.00013960114 -2222.0182 0 87900 -2222.0182 -2222.0182 -2.826408e-07 -5.2107689e-07 -7.1840062e-08 -2.5500544e-07 -2222.0182 0 87990 -2222.0182 -2222.0182 -9.8682535e-08 -3.3374422e-07 6.4551026e-08 -2.6854408e-08 -2222.0182 0 Loop time of 3.59067 on 1 procs for 894 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.01306997 -2222.01820761 -2222.01820761 Force two-norm initial, final = 4.29188 3.31687e-10 Force max component initial, final = 3.76133 3.16638e-10 Final line search alpha, max atom move = 1 3.16638e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6931 | 2.6931 | 2.6931 | 0.0 | 75.00 Neigh | 0.37078 | 0.37078 | 0.37078 | 0.0 | 10.33 Comm | 0.20067 | 0.20067 | 0.20067 | 0.0 | 5.59 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.03 Other | | 0.3247 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 Neighbor list builds = 162 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87990 -2222.4697 -2222.4697 -2418.6251 1743.0926 -2459.5346 -6539.4334 -2222.4697 0 88000 -2222.48 -2222.48 -4116.4411 -1272.8545 -6506.4718 -4569.9969 -2222.48 0 88100 -2222.4834 -2222.4834 -18.024343 -20.937489 -8.3329444 -24.802596 -2222.4834 0 88200 -2222.4834 -2222.4834 6.2088927 20.51178 -3.5311759 1.6460738 -2222.4834 0 88300 -2222.4834 -2222.4834 0.98286015 -1.7891826 2.9851753 1.7525877 -2222.4834 0 88400 -2222.4834 -2222.4834 -6.6009362 -3.8474343 -7.1461197 -8.8092547 -2222.4834 0 88500 -2222.4834 -2222.4834 0.07376152 0.26165373 -0.017251092 -0.023118076 -2222.4834 0 88600 -2222.4834 -2222.4834 0.078699235 0.22815642 -0.0012114156 0.0091526957 -2222.4834 0 88636 -2222.4834 -2222.4834 0.022566361 0.028953519 0.0087609969 0.029984566 -2222.4834 0 Loop time of 2.78437 on 1 procs for 646 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.4696567 -2222.48340498 -2222.48340498 Force two-norm initial, final = 7.10513 6.90301e-05 Force max component initial, final = 6.20443 2.84492e-05 Final line search alpha, max atom move = 1 2.84492e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9531 | 1.9531 | 1.9531 | 0.0 | 70.15 Neigh | 0.4344 | 0.4344 | 0.4344 | 0.0 | 15.60 Comm | 0.13477 | 0.13477 | 0.13477 | 0.0 | 4.84 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.03 Other | | 0.261 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59771 ave 59771 max 59771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59771 Ave neighs/atom = 515.267 Neighbor list builds = 172 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88636 -2223.0854 -2223.0854 -3236.0397 2414.1688 -3444.9843 -8677.3037 -2223.0854 0 88700 -2223.1095 -2223.1095 -437.6439 -247.86689 -1163.6531 98.588273 -2223.1095 0 88800 -2223.11 -2223.11 2.7633596 1.5624661 1.3395236 5.388089 -2223.11 0 88900 -2223.11 -2223.11 -25.726873 3.3265629 -63.456544 -17.050637 -2223.11 0 89000 -2223.11 -2223.11 -1.5172366 -1.5922831 -1.5974784 -1.3619483 -2223.11 0 89100 -2223.11 -2223.11 2.0762507 3.6685747 0.34614411 2.2140333 -2223.11 0 89200 -2223.11 -2223.11 0.15165885 -0.20719929 0.21912941 0.44304643 -2223.11 0 89300 -2223.11 -2223.11 0.0043759039 0.0049906084 0.0044814007 0.0036557025 -2223.11 0 89400 -2223.11 -2223.11 -2.3992497e-07 -9.1301841e-08 -5.7839877e-07 -5.0074308e-08 -2223.11 0 89485 -2223.11 -2223.11 -4.1540304e-08 -2.7083519e-07 7.0536998e-08 7.5677281e-08 -2223.11 0 Loop time of 3.4483 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 = -2223.08544067 -2223.11003635 -2223.11003635 Force two-norm initial, final = 9.50917 2.76513e-10 Force max component initial, final = 8.23159 2.56854e-10 Final line search alpha, max atom move = 1 2.56854e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5197 | 2.5197 | 2.5197 | 0.0 | 73.07 Neigh | 0.458 | 0.458 | 0.458 | 0.0 | 13.28 Comm | 0.10799 | 0.10799 | 0.10799 | 0.0 | 3.13 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 0.04 Other | | 0.3612 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59791 ave 59791 max 59791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59791 Ave neighs/atom = 515.44 Neighbor list builds = 170 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89485 -2223.819 -2223.819 -3851.2172 3126.6194 -4381.0208 -10299.25 -2223.819 0 89500 -2223.8483 -2223.8483 -1503.6146 -549.91068 -2691.1835 -1269.7496 -2223.8483 0 89600 -2223.8535 -2223.8535 -200.54033 -309.85821 -242.6363 -49.126475 -2223.8535 0 89700 -2223.8535 -2223.8535 -21.704798 -8.4827194 -11.174633 -45.457041 -2223.8535 0 89800 -2223.8535 -2223.8535 -0.25057976 -1.8058628 -4.6195028 5.6736263 -2223.8535 0 89900 -2223.8535 -2223.8535 -0.57724717 -0.34873256 -0.33422249 -1.0487865 -2223.8535 0 89937 -2223.8535 -2223.8535 0.046237636 0.39233164 0.11868964 -0.37230837 -2223.8535 0 Loop time of 2.10266 on 1 procs for 452 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.8190195 -2223.85353485 -2223.85353485 Force two-norm initial, final = 11.4368 0.000528787 Force max component initial, final = 9.76835 0.000371979 Final line search alpha, max atom move = 1 0.000371979 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3839 | 1.3839 | 1.3839 | 0.0 | 65.82 Neigh | 0.4583 | 0.4583 | 0.4583 | 0.0 | 21.80 Comm | 0.074764 | 0.074764 | 0.074764 | 0.0 | 3.56 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.03 Other | | 0.1849 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 183 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89937 -2224.5959 -2224.5959 -3930.4777 3967.1096 -5248.3034 -10510.239 -2224.5959 0 90000 -2224.6321 -2224.6321 533.76412 304.84322 -9.1138151 1305.563 -2224.6321 0 90100 -2224.6336 -2224.6336 -1.037449 -19.660234 0.20447147 16.343416 -2224.6336 0 90200 -2224.6336 -2224.6336 19.662456 4.6722864 14.176138 40.138944 -2224.6336 0 90300 -2224.6336 -2224.6336 -0.62392313 2.5396651 14.926914 -19.338349 -2224.6336 0 90400 -2224.6336 -2224.6336 2.7039816 4.559837 4.3135091 -0.76140133 -2224.6336 0 90500 -2224.6336 -2224.6336 -0.059448301 -0.73229907 0.094010344 0.45994383 -2224.6336 0 90600 -2224.6336 -2224.6336 -0.20114783 -0.053854176 -0.51165547 -0.037933854 -2224.6336 0 90700 -2224.6336 -2224.6336 -0.0049179247 -0.032621554 -0.0080350622 0.025902842 -2224.6336 0 90800 -2224.6336 -2224.6336 -0.00018275976 -0.00055642099 0.00077125006 -0.00076310836 -2224.6336 0 90820 -2224.6336 -2224.6336 -6.6568043e-05 -7.9359421e-05 -5.1862285e-05 -6.8482421e-05 -2224.6336 0 Loop time of 3.73536 on 1 procs for 883 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.5959312 -2224.63364201 -2224.63364201 Force two-norm initial, final = 12.1825 1.56094e-07 Force max component initial, final = 9.96621 7.52216e-08 Final line search alpha, max atom move = 1 7.52216e-08 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6458 | 2.6458 | 2.6458 | 0.0 | 70.83 Neigh | 0.54111 | 0.54111 | 0.54111 | 0.0 | 14.49 Comm | 0.11365 | 0.11365 | 0.11365 | 0.0 | 3.04 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.01 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.03 Other | | 0.4333 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 237 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 : 90820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90820 -2225.2925 -2225.2925 -3502.608 4790.9337 -5950.9618 -9347.796 -2225.2925 0 90900 -2225.3221 -2225.3221 -805.92798 -573.96796 -869.79111 -974.02487 -2225.3221 0 91000 -2225.3227 -2225.3227 6.046708 2.2170611 -0.49688148 16.419944 -2225.3227 0 91100 -2225.3227 -2225.3227 -2.480048 -9.2002553 -0.063296779 1.8234081 -2225.3227 0 91200 -2225.3227 -2225.3227 1.5635565 -9.4125342 5.7650899 8.3381138 -2225.3227 0 91300 -2225.3227 -2225.3227 -0.061137926 0.018516764 -0.2091638 0.0072332541 -2225.3227 0 91360 -2225.3227 -2225.3227 -0.0037485951 -0.0036217836 -1.6925107e-05 -0.0076070767 -2225.3227 0 Loop time of 2.5488 on 1 procs for 540 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.29253513 -2225.32272634 -2225.32272634 Force two-norm initial, final = 11.7914 1.72146e-05 Force max component initial, final = 8.8619 7.21207e-06 Final line search alpha, max atom move = 1 7.21207e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6477 | 1.6477 | 1.6477 | 0.0 | 64.64 Neigh | 0.49495 | 0.49495 | 0.49495 | 0.0 | 19.42 Comm | 0.1285 | 0.1285 | 0.1285 | 0.0 | 5.04 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.03 Other | | 0.2768 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 217 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91360 -2225.7287 -2225.7287 -2108.4638 5683.1859 -6324.4527 -5684.1246 -2225.7287 0 91400 -2225.7408 -2225.7408 366.69808 356.1486 72.534269 671.41136 -2225.7408 0 91500 -2225.7415 -2225.7415 -6.6923922 -87.236073 79.911643 -12.752747 -2225.7415 0 91600 -2225.7416 -2225.7416 -33.856864 11.650985 -45.135474 -68.086102 -2225.7416 0 91700 -2225.7416 -2225.7416 1.473775 1.411672 1.5386709 1.470982 -2225.7416 0 91800 -2225.7416 -2225.7416 0.1499206 -1.1630918 0.81196408 0.80088948 -2225.7416 0 91900 -2225.7416 -2225.7416 0.19707063 -0.060784147 0.051203057 0.60079299 -2225.7416 0 92000 -2225.7416 -2225.7416 0.98141505 0.64374794 0.73591099 1.5645862 -2225.7416 0 92100 -2225.7416 -2225.7416 -0.010786749 -0.044007804 0.010525132 0.0011224252 -2225.7416 0 92200 -2225.7416 -2225.7416 -0.011270598 -0.022891352 -0.010241472 -0.00067897152 -2225.7416 0 92300 -2225.7416 -2225.7416 -0.0089279513 -0.027269743 -0.011389041 0.01187493 -2225.7416 0 92400 -2225.7416 -2225.7416 -0.0017511948 0.0060855396 0.0097949008 -0.021134025 -2225.7416 0 92500 -2225.7416 -2225.7416 4.8855661e-06 1.6933864e-05 6.4792487e-06 -8.756415e-06 -2225.7416 0 92584 -2225.7416 -2225.7416 1.2829659e-07 8.0365137e-08 2.0394688e-07 1.0057774e-07 -2225.7416 0 Loop time of 4.91352 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 = -2225.72869917 -2225.74159525 -2225.74159525 Force two-norm initial, final = 9.85966 2.63481e-10 Force max component initial, final = 5.99453 1.93329e-10 Final line search alpha, max atom move = 1 1.93329e-10 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8091 | 3.8091 | 3.8091 | 0.0 | 77.52 Neigh | 0.46387 | 0.46387 | 0.46387 | 0.0 | 9.44 Comm | 0.18453 | 0.18453 | 0.18453 | 0.0 | 3.76 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.01 Modify | 0.0015988 | 0.0015988 | 0.0015988 | 0.0 | 0.03 Other | | 0.4541 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59814 ave 59814 max 59814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59814 Ave neighs/atom = 515.638 Neighbor list builds = 211 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92584 -2225.6926 -2225.6926 265.78825 6375.2048 -6217.1056 639.26556 -2225.6926 0 92600 -2225.6955 -2225.6955 -99.531231 262.10922 206.83383 -767.53675 -2225.6955 0 92700 -2225.6958 -2225.6958 25.536201 66.086308 93.437166 -82.91487 -2225.6958 0 92800 -2225.6958 -2225.6958 -9.298211 -3.1182829 -11.708881 -13.067469 -2225.6958 0 92900 -2225.6958 -2225.6958 1.0264766 -0.86419961 1.2341274 2.7095018 -2225.6958 0 93000 -2225.6958 -2225.6958 1.1288409 0.84566761 0.26667035 2.2741847 -2225.6958 0 93100 -2225.6958 -2225.6958 0.30646142 0.43920036 0.38176901 0.098414902 -2225.6958 0 93200 -2225.6958 -2225.6958 0.31309619 0.017082374 0.49605849 0.4261477 -2225.6958 0 93300 -2225.6958 -2225.6958 -0.98928038 -1.0800914 -0.87037247 -1.0173773 -2225.6958 0 93400 -2225.6958 -2225.6958 -0.0098483208 -0.015202322 -0.0063359674 -0.0080066731 -2225.6958 0 93450 -2225.6958 -2225.6958 -0.0003042316 0.0006300428 -0.00022518852 -0.0013175491 -2225.6958 0 Loop time of 3.57893 on 1 procs for 866 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.69264602 -2225.69583317 -2225.69583317 Force two-norm initial, final = 8.4899 2.42634e-06 Force max component initial, final = 6.04194 1.24867e-06 Final line search alpha, max atom move = 1 1.24867e-06 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5555 | 2.5555 | 2.5555 | 0.0 | 71.41 Neigh | 0.52142 | 0.52142 | 0.52142 | 0.0 | 14.57 Comm | 0.098809 | 0.098809 | 0.098809 | 0.0 | 2.76 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.03 Other | | 0.4018 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59814 ave 59814 max 59814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59814 Ave neighs/atom = 515.638 Neighbor list builds = 178 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93450 -2225.0279 -2225.0279 3469.2051 6633.8148 -5528.8212 9302.6218 -2225.0279 0 93500 -2225.0564 -2225.0564 -92.846677 -179.85286 39.912035 -138.59921 -2225.0564 0 93600 -2225.0577 -2225.0577 19.749872 -27.157741 45.768268 40.639088 -2225.0577 0 93700 -2225.0577 -2225.0577 -16.662923 -28.028127 5.0105595 -26.971202 -2225.0577 0 93800 -2225.0578 -2225.0578 -1.192626 -1.0656435 -1.3090667 -1.2031678 -2225.0578 0 93900 -2225.0578 -2225.0578 0.75435576 0.74189182 0.78752353 0.73365192 -2225.0578 0 94000 -2225.0578 -2225.0578 0.029695734 -0.17274639 -0.17940721 0.4412408 -2225.0578 0 94007 -2225.0578 -2225.0578 -0.070554457 -0.15890731 -0.11394324 0.061187186 -2225.0578 0 Loop time of 2.50348 on 1 procs for 557 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.0279292 -2225.05775483 -2225.05775483 Force two-norm initial, final = 12.3946 0.000254609 Force max component initial, final = 8.81644 0.000150601 Final line search alpha, max atom move = 1 0.000150601 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.65 | 1.65 | 1.65 | 0.0 | 65.91 Neigh | 0.52659 | 0.52659 | 0.52659 | 0.0 | 21.03 Comm | 0.080113 | 0.080113 | 0.080113 | 0.0 | 3.20 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.03 Other | | 0.2458 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 216 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94007 -2223.7418 -2223.7418 6833.052 6163.9675 -4405.7942 18740.983 -2223.7418 0 94100 -2223.8441 -2223.8441 -198.01754 -232.92524 -225.52089 -135.60649 -2223.8441 0 94200 -2223.8449 -2223.8449 -74.520507 -119.87074 -52.820077 -50.870701 -2223.8449 0 94300 -2223.845 -2223.845 1.0077787 0.52174 2.648212 -0.14661603 -2223.845 0 94400 -2223.845 -2223.845 -5.6032542 -9.0361378 -10.459587 2.6859625 -2223.845 0 94500 -2223.845 -2223.845 0.8546898 0.57658845 1.0503911 0.93708989 -2223.845 0 94600 -2223.845 -2223.845 -0.074223222 -0.11884579 0.044811943 -0.14863582 -2223.845 0 94700 -2223.845 -2223.845 0.0047672965 -0.014664812 0.0093593936 0.019607308 -2223.845 0 94794 -2223.845 -2223.845 -1.9783956e-06 7.1511893e-06 7.2650235e-07 -1.3812878e-05 -2223.845 0 Loop time of 3.39581 on 1 procs for 787 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 = -2223.74183869 -2223.84497866 -2223.84497866 Force two-norm initial, final = 20.0127 5.74425e-08 Force max component initial, final = 17.7647 1.84894e-08 Final line search alpha, max atom move = 1 1.84894e-08 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3121 | 2.3121 | 2.3121 | 0.0 | 68.09 Neigh | 0.60023 | 0.60023 | 0.60023 | 0.0 | 17.68 Comm | 0.14477 | 0.14477 | 0.14477 | 0.0 | 4.26 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.03 Other | | 0.3374 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 225 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94794 -2222.0234 -2222.0234 9475.3624 5021.9837 -3133.5702 26537.674 -2222.0234 0 94800 -2222.1548 -2222.1548 -609.7622 2454.5165 -1922.4973 -2361.3058 -2222.1548 0 94900 -2222.2141 -2222.2141 -65.548986 -92.216826 2.6368219 -107.06695 -2222.2141 0 95000 -2222.2155 -2222.2155 122.54211 82.803651 158.48293 126.33975 -2222.2155 0 95100 -2222.2156 -2222.2156 1.7261901 5.5460792 -1.9293658 1.561857 -2222.2156 0 95200 -2222.2156 -2222.2156 -0.52061693 0.33067999 0.29360874 -2.1861395 -2222.2156 0 95300 -2222.2156 -2222.2156 0.88275178 0.47567297 1.1306557 1.0419266 -2222.2156 0 95400 -2222.2156 -2222.2156 0.4289055 0.7815483 0.46894041 0.036227808 -2222.2156 0 95500 -2222.2156 -2222.2156 -0.15621273 0.027424099 -0.13675133 -0.35931095 -2222.2156 0 95600 -2222.2156 -2222.2156 -0.52894717 -0.65659335 -0.081128955 -0.84911921 -2222.2156 0 95658 -2222.2156 -2222.2156 0.011599175 -0.0218922 0.023869545 0.032820181 -2222.2156 0 Loop time of 3.54478 on 1 procs for 864 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.02336426 -2222.21560107 -2222.21560107 Force two-norm initial, final = 27.0076 4.81902e-05 Force max component initial, final = 25.164 3.11175e-05 Final line search alpha, max atom move = 1 3.11175e-05 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5388 | 2.5388 | 2.5388 | 0.0 | 71.62 Neigh | 0.47507 | 0.47507 | 0.47507 | 0.0 | 13.40 Comm | 0.092525 | 0.092525 | 0.092525 | 0.0 | 2.61 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.03 Other | | 0.437 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 182 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95658 -2220.1282 -2220.1282 10916.517 3476.9603 -1986.5184 31259.108 -2220.1282 0 95700 -2220.3652 -2220.3652 500.78879 576.96537 -169.27469 1094.6757 -2220.3652 0 95800 -2220.3817 -2220.3817 -27.119319 -38.101933 -31.918285 -11.337739 -2220.3817 0 95900 -2220.3818 -2220.3818 56.449008 79.161605 19.367938 70.81748 -2220.3818 0 96000 -2220.3818 -2220.3818 -0.022063902 -3.0441161 0.7974884 2.1804359 -2220.3818 0 96100 -2220.3818 -2220.3818 0.17286295 0.25779046 0.29359291 -0.032794524 -2220.3818 0 96200 -2220.3818 -2220.3818 0.44001827 0.10464386 0.65746506 0.5579459 -2220.3818 0 96300 -2220.3818 -2220.3818 -0.0984265 -0.068486928 0.063246391 -0.29003896 -2220.3818 0 96400 -2220.3818 -2220.3818 -0.092453197 0.033057957 -0.13494 -0.17547755 -2220.3818 0 96500 -2220.3818 -2220.3818 0.0078580458 -0.0097032585 0.0062094032 0.027067993 -2220.3818 0 96600 -2220.3818 -2220.3818 4.5144105e-05 7.1784658e-05 -5.5041508e-05 0.00011868917 -2220.3818 0 96700 -2220.3818 -2220.3818 1.5617022e-06 4.9389724e-06 1.2809731e-06 -1.5348389e-06 -2220.3818 0 96746 -2220.3818 -2220.3818 8.0769173e-08 -2.1413506e-07 -1.6673678e-07 6.2317936e-07 -2220.3818 0 Loop time of 4.44319 on 1 procs for 1088 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.12824776 -2220.38182399 -2220.38182399 Force two-norm initial, final = 31.3206 6.75671e-10 Force max component initial, final = 29.6557 5.9115e-10 Final line search alpha, max atom move = 1 5.9115e-10 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3124 | 3.3124 | 3.3124 | 0.0 | 74.55 Neigh | 0.62607 | 0.62607 | 0.62607 | 0.0 | 14.09 Comm | 0.15015 | 0.15015 | 0.15015 | 0.0 | 3.38 Output | 0.0017347 | 0.0017347 | 0.0017347 | 0.0 | 0.04 Modify | 0.0013649 | 0.0013649 | 0.0013649 | 0.0 | 0.03 Other | | 0.3514 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59732 ave 59732 max 59732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59732 Ave neighs/atom = 514.931 Neighbor list builds = 242 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96746 -2218.2556 -2218.2556 11231.309 1927.2466 -1160.7828 32927.464 -2218.2556 0 96800 -2218.5181 -2218.5181 -154.60991 -326.44071 -285.41231 148.02329 -2218.5181 0 96900 -2218.5242 -2218.5242 148.09005 194.25896 140.40431 109.60687 -2218.5242 0 97000 -2218.526 -2218.526 -4.6125999 -5.3583044 -5.6850177 -2.7944775 -2218.526 0 97100 -2218.526 -2218.526 -15.142897 -8.7529291 -29.020175 -7.6555864 -2218.526 0 97200 -2218.526 -2218.526 0.52640832 -0.87024254 1.5065341 0.94293343 -2218.526 0 97300 -2218.526 -2218.526 0.30942073 0.56118296 0.31325766 0.053821571 -2218.526 0 97400 -2218.526 -2218.526 0.12590318 0.04387335 0.38644934 -0.052613154 -2218.526 0 97486 -2218.526 -2218.526 -0.0028821188 0.010598252 0.012409041 -0.031653649 -2218.526 0 Loop time of 3.31569 on 1 procs for 740 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.25564119 -2218.52601721 -2218.52601721 Force two-norm initial, final = 32.7837 4.39449e-05 Force max component initial, final = 31.2568 3.00451e-05 Final line search alpha, max atom move = 1 3.00451e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2305 | 2.2305 | 2.2305 | 0.0 | 67.27 Neigh | 0.68601 | 0.68601 | 0.68601 | 0.0 | 20.69 Comm | 0.12861 | 0.12861 | 0.12861 | 0.0 | 3.88 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.03 Other | | 0.2694 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 267 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97486 -2216.5158 -2216.5158 10783.474 734.40267 -605.00884 32221.029 -2216.5158 0 97500 -2216.7305 -2216.7305 1609.1474 3006.9817 -7127.5953 8948.0558 -2216.7305 0 97600 -2216.7688 -2216.7688 77.741223 103.64486 -23.228701 152.80751 -2216.7688 0 97700 -2216.7691 -2216.7691 37.356814 243.15366 -29.756274 -101.32694 -2216.7691 0 97800 -2216.7692 -2216.7692 1.1367175 2.1346295 1.2949079 -0.019384864 -2216.7692 0 97900 -2216.7692 -2216.7692 -2.3515348 -1.8116371 -2.6353058 -2.6076614 -2216.7692 0 98000 -2216.7692 -2216.7692 0.12219556 0.11994677 0.088124744 0.15851515 -2216.7692 0 98100 -2216.7692 -2216.7692 -5.171628e-05 6.0994194e-05 0.00016398949 -0.00038013253 -2216.7692 0 98141 -2216.7692 -2216.7692 -3.633251e-05 -0.00024500151 0.0003313314 -0.00019532742 -2216.7692 0 Loop time of 3.01474 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 = -2216.5157653 -2216.76916865 -2216.76916865 Force two-norm initial, final = 31.9933 4.37933e-07 Force max component initial, final = 30.6054 3.14897e-07 Final line search alpha, max atom move = 1 3.14897e-07 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9659 | 1.9659 | 1.9659 | 0.0 | 65.21 Neigh | 0.68803 | 0.68803 | 0.68803 | 0.0 | 22.82 Comm | 0.16704 | 0.16704 | 0.16704 | 0.0 | 5.54 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.03 Other | | 0.1927 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59769 ave 59769 max 59769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59769 Ave neighs/atom = 515.25 Neighbor list builds = 269 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98141 -2214.9602 -2214.9602 9765.0617 -212.15277 -277.45662 29784.795 -2214.9602 0 98200 -2215.1714 -2215.1714 58.253929 -53.004568 -88.623852 316.39021 -2215.1714 0 98300 -2215.1763 -2215.1763 55.793088 73.744679 37.819987 55.814598 -2215.1763 0 98400 -2215.1766 -2215.1766 -8.4093974 -34.677934 12.56756 -3.1178184 -2215.1766 0 98500 -2215.1766 -2215.1766 0.40085334 -0.76442349 -3.3632341 5.3302176 -2215.1766 0 98600 -2215.1766 -2215.1766 -0.86872064 -2.3400052 -0.11344341 -0.15271327 -2215.1766 0 98700 -2215.1766 -2215.1766 -0.78532975 -2.2523169 -0.097856521 -0.0058157903 -2215.1766 0 98800 -2215.1766 -2215.1766 -0.73087068 -0.98163655 -0.23596101 -0.9750145 -2215.1766 0 98900 -2215.1766 -2215.1766 0.80915759 0.73325852 -0.43014845 2.1243627 -2215.1766 0 98944 -2215.1766 -2215.1766 0.098074276 -0.019440838 0.24173262 0.071931049 -2215.1766 0 Loop time of 3.28274 on 1 procs for 803 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.96015292 -2215.17656407 -2215.17656407 Force two-norm initial, final = 29.553 0.00035593 Force max component initial, final = 28.3091 0.000229879 Final line search alpha, max atom move = 1 0.000229879 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3878 | 2.3878 | 2.3878 | 0.0 | 72.74 Neigh | 0.48526 | 0.48526 | 0.48526 | 0.0 | 14.78 Comm | 0.10839 | 0.10839 | 0.10839 | 0.0 | 3.30 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.03 Other | | 0.3 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 195 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98944 -2213.6039 -2213.6039 8653.7138 -696.0122 -79.985064 26737.139 -2213.6039 0 99000 -2213.7709 -2213.7709 -301.88806 -175.65907 -229.89711 -500.108 -2213.7709 0 99100 -2213.7775 -2213.7775 93.550127 24.37638 252.74856 3.5254421 -2213.7775 0 99200 -2213.7776 -2213.7776 28.509938 22.999677 48.600514 13.929623 -2213.7776 0 99300 -2213.7776 -2213.7776 -3.8662292 -2.8555922 -5.3458001 -3.3972954 -2213.7776 0 99400 -2213.7776 -2213.7776 -3.7826282 -4.1775503 -5.7955319 -1.3748024 -2213.7776 0 99500 -2213.7776 -2213.7776 1.9954027 1.9269736 2.0211834 2.0380512 -2213.7776 0 99600 -2213.7776 -2213.7776 0.18251282 0.3971306 0.13571331 0.014694556 -2213.7776 0 99700 -2213.7776 -2213.7776 -0.028704518 -0.13366203 0.070477199 -0.022928728 -2213.7776 0 99740 -2213.7776 -2213.7776 -0.031839022 0.018292563 -0.052606832 -0.061202796 -2213.7776 0 Loop time of 3.3435 on 1 procs for 796 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.60389444 -2213.77757895 -2213.77757895 Force two-norm initial, final = 26.5153 0.000120691 Force max component initial, final = 25.4277 5.82044e-05 Final line search alpha, max atom move = 1 5.82044e-05 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3978 | 2.3978 | 2.3978 | 0.0 | 71.72 Neigh | 0.51861 | 0.51861 | 0.51861 | 0.0 | 15.51 Comm | 0.11234 | 0.11234 | 0.11234 | 0.0 | 3.36 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.03 Other | | 0.3135 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 197 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99740 -2212.4455 -2212.4455 7441.3288 -1028.8441 -1.4361822 23354.267 -2212.4455 0 99800 -2212.5721 -2212.5721 -649.42527 -394.50687 -389.91784 -1163.8511 -2212.5721 0 99900 -2212.5781 -2212.5781 -21.766159 -33.420913 -34.266458 2.3888931 -2212.5781 0 100000 -2212.5781 -2212.5781 7.1168104 1.7165621 13.84924 5.7846294 -2212.5781 0 100100 -2212.5781 -2212.5781 -17.114126 -25.321396 -27.687476 1.6664928 -2212.5781 0 100200 -2212.5781 -2212.5781 0.29723871 0.41770269 -0.10000388 0.57401732 -2212.5781 0 100300 -2212.5781 -2212.5781 0.072766877 -0.18957513 0.2395115 0.16836426 -2212.5781 0 100400 -2212.5781 -2212.5781 0.18649759 0.30254311 0.088529609 0.16842006 -2212.5781 0 100500 -2212.5781 -2212.5781 0.0021691531 -0.008608192 0.01450732 0.00060833161 -2212.5781 0 100600 -2212.5781 -2212.5781 0.00039662932 0.0025887849 -0.0011192726 -0.00027962435 -2212.5781 0 100700 -2212.5781 -2212.5781 4.2573167e-07 1.77045e-06 3.2131329e-06 -3.7063879e-06 -2212.5781 0 100754 -2212.5781 -2212.5781 -2.9953667e-07 -2.6319582e-07 -3.1873922e-07 -3.1667498e-07 -2212.5781 0 Loop time of 4.20765 on 1 procs for 1014 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.44545694 -2212.57813621 -2212.57813621 Force two-norm initial, final = 23.1554 5.88773e-10 Force max component initial, final = 22.2227 3.0343e-10 Final line search alpha, max atom move = 1 3.0343e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9949 | 2.9949 | 2.9949 | 0.0 | 71.18 Neigh | 0.59277 | 0.59277 | 0.59277 | 0.0 | 14.09 Comm | 0.15119 | 0.15119 | 0.15119 | 0.0 | 3.59 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.01 Modify | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.03 Other | | 0.4672 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 240 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100754 -2211.4777 -2211.4777 6163.875 -1201.6185 26.581902 19666.661 -2211.4777 0 100800 -2211.5692 -2211.5692 15.822905 170.33689 289.27234 -412.14051 -2211.5692 0 100900 -2211.5729 -2211.5729 37.676639 -15.021941 56.186961 71.864898 -2211.5729 0 101000 -2211.5732 -2211.5732 -11.28068 4.4083949 -33.171626 -5.0788092 -2211.5732 0 101100 -2211.5732 -2211.5732 -8.4262719 -25.512358 -13.704763 13.938305 -2211.5732 0 101200 -2211.5732 -2211.5732 2.5809692 1.7696011 -3.0153207 8.9886271 -2211.5732 0 101300 -2211.5732 -2211.5732 -3.5840158 -0.69542806 -6.3145442 -3.7420752 -2211.5732 0 101400 -2211.5732 -2211.5732 -0.21639451 -0.27066926 -0.15471553 -0.22379874 -2211.5732 0 101500 -2211.5732 -2211.5732 -0.001845368 0.0014318013 0.0025432167 -0.0095111221 -2211.5732 0 101600 -2211.5732 -2211.5732 -2.5310737e-06 3.0565951e-06 -7.6626163e-06 -2.9872001e-06 -2211.5732 0 101651 -2211.5732 -2211.5732 -1.5084421e-06 -2.1142013e-06 -9.5891569e-07 -1.4522092e-06 -2211.5732 0 Loop time of 3.89326 on 1 procs for 897 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.477704 -2211.57320351 -2211.57320351 Force two-norm initial, final = 19.5136 2.7311e-09 Force max component initial, final = 18.7231 2.01371e-09 Final line search alpha, max atom move = 1 2.01371e-09 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8547 | 2.8547 | 2.8547 | 0.0 | 73.32 Neigh | 0.6432 | 0.6432 | 0.6432 | 0.0 | 16.52 Comm | 0.090197 | 0.090197 | 0.090197 | 0.0 | 2.32 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.03 Other | | 0.3037 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59697 ave 59697 max 59697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59697 Ave neighs/atom = 514.629 Neighbor list builds = 284 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101651 -2210.6883 -2210.6883 5005.3899 -1189.7042 76.571424 16129.302 -2210.6883 0 101700 -2210.7501 -2210.7501 178.89976 262.29338 -1576.0992 1850.5051 -2210.7501 0 101800 -2210.7533 -2210.7533 -18.180188 -39.92666 -3.1899398 -11.423965 -2210.7533 0 101900 -2210.7534 -2210.7534 10.8893 17.484252 -20.199129 35.382775 -2210.7534 0 102000 -2210.7534 -2210.7534 5.7096979 -7.5394495 4.195933 20.47261 -2210.7534 0 102100 -2210.7534 -2210.7534 -0.62513933 0.46932999 2.20321 -4.547958 -2210.7534 0 102200 -2210.7534 -2210.7534 0.065877009 0.35757836 -0.2862836 0.12633626 -2210.7534 0 102300 -2210.7534 -2210.7534 -0.10279046 -0.0028969262 -0.31637094 0.010896493 -2210.7534 0 102400 -2210.7534 -2210.7534 0.080219578 0.11251749 0.010830378 0.11731086 -2210.7534 0 102500 -2210.7534 -2210.7534 -0.0067036579 0.0043889792 -0.022763744 -0.0017362084 -2210.7534 0 102600 -2210.7534 -2210.7534 -2.1065537e-05 4.9892121e-05 -0.00011117443 -1.9143043e-06 -2210.7534 0 102700 -2210.7534 -2210.7534 -5.6803907e-06 -1.904532e-05 3.5493337e-06 -1.5451857e-06 -2210.7534 0 102751 -2210.7534 -2210.7534 -4.2886983e-07 9.5246372e-08 -7.9529568e-07 -5.8656018e-07 -2210.7534 0 Loop time of 4.5382 on 1 procs for 1100 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.68829752 -2210.75342066 -2210.75342066 Force two-norm initial, final = 16.0121 1.50749e-09 Force max component initial, final = 15.3619 7.577e-10 Final line search alpha, max atom move = 1 7.577e-10 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3616 | 3.3616 | 3.3616 | 0.0 | 74.07 Neigh | 0.59441 | 0.59441 | 0.59441 | 0.0 | 13.10 Comm | 0.14652 | 0.14652 | 0.14652 | 0.0 | 3.23 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.01 Modify | 0.0015345 | 0.0015345 | 0.0015345 | 0.0 | 0.03 Other | | 0.4337 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 228 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102751 -2210.068 -2210.068 3897.6592 -1079.5291 108.28987 12664.217 -2210.068 0 102800 -2210.1065 -2210.1065 -173.62998 271.97036 303.33411 -1096.1944 -2210.1065 0 102900 -2210.1088 -2210.1088 180.8271 356.21339 -415.30575 601.57365 -2210.1088 0 103000 -2210.1089 -2210.1089 -13.064776 6.4266425 -14.168151 -31.452819 -2210.1089 0 103100 -2210.1089 -2210.1089 -1.203383 -1.9516513 -0.97755105 -0.68094659 -2210.1089 0 103200 -2210.1089 -2210.1089 0.34872165 0.1199231 -0.34864922 1.2748911 -2210.1089 0 103218 -2210.1089 -2210.1089 0.07991951 -0.9941037 0.33004659 0.90381563 -2210.1089 0 Loop time of 2.16455 on 1 procs for 467 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.06798151 -2210.10892851 -2210.10892851 Force two-norm initial, final = 12.5833 0.00150174 Force max component initial, final = 12.066 0.000947445 Final line search alpha, max atom move = 1 0.000947445 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3927 | 1.3927 | 1.3927 | 0.0 | 64.34 Neigh | 0.5006 | 0.5006 | 0.5006 | 0.0 | 23.13 Comm | 0.096244 | 0.096244 | 0.096244 | 0.0 | 4.45 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.03 Other | | 0.1742 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 198 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103218 -2209.608 -2209.608 2888.055 -785.58995 69.033168 9380.7219 -2209.608 0 103300 -2209.6303 -2209.6303 101.6182 147.16913 140.93178 16.753681 -2209.6303 0 103400 -2209.6309 -2209.6309 7.5224574 8.6725056 4.5360056 9.3588609 -2209.6309 0 103500 -2209.6309 -2209.6309 -1.3498604 -1.9462464 3.9618523 -6.065187 -2209.6309 0 103600 -2209.6309 -2209.6309 3.4932231 3.3214018 7.1273616 0.030906029 -2209.6309 0 103700 -2209.6309 -2209.6309 -0.710761 -1.5089108 -1.1213761 0.4980039 -2209.6309 0 103800 -2209.6309 -2209.6309 0.29019066 0.29502124 0.34419917 0.23135158 -2209.6309 0 103840 -2209.6309 -2209.6309 0.17063465 0.2402435 0.41043154 -0.1387711 -2209.6309 0 Loop time of 2.6854 on 1 procs for 622 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 = -2209.60799263 -2209.63088643 -2209.63088643 Force two-norm initial, final = 9.31924 0.000511978 Force max component initial, final = 8.94019 0.000391233 Final line search alpha, max atom move = 1 0.000391233 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9718 | 1.9718 | 1.9718 | 0.0 | 73.43 Neigh | 0.38595 | 0.38595 | 0.38595 | 0.0 | 14.37 Comm | 0.11588 | 0.11588 | 0.11588 | 0.0 | 4.32 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.03 Other | | 0.2108 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 202 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 : 103840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103840 -2209.3018 -2209.3018 1837.411 -625.41683 -20.238412 6157.8882 -2209.3018 0 103900 -2209.3116 -2209.3116 103.49617 419.65711 -207.65051 98.481905 -2209.3116 0 104000 -2209.3121 -2209.3121 -52.727164 -5.4301877 -69.796409 -82.954896 -2209.3121 0 104100 -2209.3121 -2209.3121 10.624365 1.6229338 24.864127 5.3860344 -2209.3121 0 104200 -2209.3121 -2209.3121 -0.8025299 -0.74056403 -0.24686101 -1.4201647 -2209.3121 0 104300 -2209.3121 -2209.3121 1.0579447 1.6471207 4.7473976 -3.220684 -2209.3121 0 104400 -2209.3121 -2209.3121 0.11641629 0.43542196 -0.14366289 0.057489811 -2209.3121 0 104500 -2209.3121 -2209.3121 0.019460423 0.003077946 -0.023490821 0.078794144 -2209.3121 0 104576 -2209.3121 -2209.3121 0.00024103084 0.0050532854 -0.0019019768 -0.0024282161 -2209.3121 0 Loop time of 2.99999 on 1 procs for 736 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.3018332 -2209.31207507 -2209.31207507 Force two-norm initial, final = 6.13191 6.43812e-06 Force max component initial, final = 5.86998 4.81777e-06 Final line search alpha, max atom move = 1 4.81777e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2377 | 2.2377 | 2.2377 | 0.0 | 74.59 Neigh | 0.32147 | 0.32147 | 0.32147 | 0.0 | 10.72 Comm | 0.11305 | 0.11305 | 0.11305 | 0.0 | 3.77 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.03 Other | | 0.3266 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 139 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104576 -2209.1453 -2209.1453 971.74677 -225.52895 -25.045726 3165.815 -2209.1453 0 104600 -2209.1479 -2209.1479 -285.41383 -138.94619 -318.15886 -399.13646 -2209.1479 0 104700 -2209.1482 -2209.1482 15.748568 23.518189 8.1342773 15.593237 -2209.1482 0 104800 -2209.1482 -2209.1482 -10.885315 -11.432676 -12.277394 -8.9458748 -2209.1482 0 104900 -2209.1482 -2209.1482 0.33816569 1.0174547 0.086170188 -0.089127793 -2209.1482 0 105000 -2209.1482 -2209.1482 0.0093719319 -0.041766424 0.069715408 0.00016681134 -2209.1482 0 105100 -2209.1482 -2209.1482 0.0074486613 0.030389015 0.0099589275 -0.018001958 -2209.1482 0 105200 -2209.1482 -2209.1482 2.2895464e-05 2.1547119e-05 3.0323386e-05 1.6815887e-05 -2209.1482 0 105208 -2209.1482 -2209.1482 6.7133319e-06 1.8256244e-05 -1.3377698e-05 1.526145e-05 -2209.1482 0 Loop time of 2.09517 on 1 procs for 632 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 = -2209.14529943 -2209.14816864 -2209.14816864 Force two-norm initial, final = 3.14966 4.10776e-08 Force max component initial, final = 3.01823 1.74066e-08 Final line search alpha, max atom move = 1 1.74066e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3989 | 1.3989 | 1.3989 | 0.0 | 66.77 Neigh | 0.42748 | 0.42748 | 0.42748 | 0.0 | 20.40 Comm | 0.048689 | 0.048689 | 0.048689 | 0.0 | 2.32 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.04 Other | | 0.219 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59660 ave 59660 max 59660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59660 Ave neighs/atom = 514.31 Neighbor list builds = 132 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105208 -2209.1355 -2209.1355 94.725477 37.267145 -15.641395 262.55068 -2209.1355 0 105300 -2209.1356 -2209.1356 34.922864 22.894057 42.14467 39.729866 -2209.1356 0 105400 -2209.1357 -2209.1357 -32.820957 -32.10701 -19.432432 -46.923428 -2209.1357 0 105500 -2209.1357 -2209.1357 3.5419349 3.0073778 4.5117216 3.1067054 -2209.1357 0 105600 -2209.1357 -2209.1357 -1.1891137 -0.015900288 -1.3570624 -2.1943783 -2209.1357 0 105700 -2209.1357 -2209.1357 0.27905816 0.27678029 0.4428462 0.117548 -2209.1357 0 105800 -2209.1357 -2209.1357 -0.35634662 -1.056787 0.47061039 -0.48286328 -2209.1357 0 105862 -2209.1357 -2209.1357 0.52956342 0.33514626 0.94366682 0.30987717 -2209.1357 0 Loop time of 2.1746 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 = -2209.13546318 -2209.13565873 -2209.13565873 Force two-norm initial, final = 0.339796 0.00107031 Force max component initial, final = 0.25033 0.000899751 Final line search alpha, max atom move = 1 0.000899751 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6099 | 1.6099 | 1.6099 | 0.0 | 74.03 Neigh | 0.2545 | 0.2545 | 0.2545 | 0.0 | 11.70 Comm | 0.081164 | 0.081164 | 0.081164 | 0.0 | 3.73 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.04 Other | | 0.2281 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59660 ave 59660 max 59660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59660 Ave neighs/atom = 514.31 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105862 -2209.2718 -2209.2718 -794.28618 233.17105 -18.433225 -2597.5964 -2209.2718 0 105900 -2209.2737 -2209.2737 -134.61608 -67.306124 -213.54914 -122.99297 -2209.2737 0 106000 -2209.2738 -2209.2738 -16.758673 -8.6804986 -99.130691 57.53517 -2209.2738 0 106100 -2209.2738 -2209.2738 -3.2174297 -2.1380665 -3.8602034 -3.6540191 -2209.2738 0 106200 -2209.2738 -2209.2738 0.018357389 0.99215028 4.4287272 -5.3658053 -2209.2738 0 106300 -2209.2738 -2209.2738 0.033402915 -2.1862662 3.0928152 -0.80634026 -2209.2738 0 106400 -2209.2738 -2209.2738 0.0013548288 -0.011956759 0.007454163 0.0085670825 -2209.2738 0 106409 -2209.2738 -2209.2738 -0.023690495 -0.015376526 -0.068588416 0.012893455 -2209.2738 0 Loop time of 2.22044 on 1 procs for 547 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 = -2209.27176313 -2209.27381781 -2209.27381781 Force two-norm initial, final = 2.58931 6.83906e-05 Force max component initial, final = 2.47671 6.53926e-05 Final line search alpha, max atom move = 1 6.53926e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5385 | 1.5385 | 1.5385 | 0.0 | 69.29 Neigh | 0.46326 | 0.46326 | 0.46326 | 0.0 | 20.86 Comm | 0.045322 | 0.045322 | 0.045322 | 0.0 | 2.04 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.03 Other | | 0.1725 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59672 ave 59672 max 59672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59672 Ave neighs/atom = 514.414 Neighbor list builds = 194 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106409 -2209.5568 -2209.5568 -1623.2231 505.96485 -15.939089 -5359.695 -2209.5568 0 106500 -2209.5649 -2209.5649 -30.282766 -209.47123 -60.656229 179.27916 -2209.5649 0 106600 -2209.5652 -2209.5652 8.7209171 33.424577 3.1322176 -10.394043 -2209.5652 0 106700 -2209.5652 -2209.5652 -3.2622367 -8.6853746 1.8525252 -2.9538607 -2209.5652 0 106800 -2209.5652 -2209.5652 -0.47527053 -1.3904545 -0.36918527 0.33382818 -2209.5652 0 106900 -2209.5652 -2209.5652 0.1170978 0.054597923 -0.075627605 0.37232309 -2209.5652 0 107000 -2209.5652 -2209.5652 -0.00015428417 -0.014574339 -0.14002561 0.15413709 -2209.5652 0 107100 -2209.5652 -2209.5652 -0.0070765959 -0.02378042 -0.0076013877 0.01015202 -2209.5652 0 107200 -2209.5652 -2209.5652 0.00055527906 0.0013548555 0.00061303381 -0.0003020521 -2209.5652 0 107300 -2209.5652 -2209.5652 2.0726045e-06 3.2362176e-05 -2.7460152e-06 -2.3398347e-05 -2209.5652 0 107344 -2209.5652 -2209.5652 1.3508565e-07 2.5864816e-07 1.9926976e-07 -5.2660969e-08 -2209.5652 0 Loop time of 3.1092 on 1 procs for 935 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 = -2209.55681086 -2209.56517279 -2209.56517279 Force two-norm initial, final = 5.33269 5.38582e-10 Force max component initial, final = 5.10994 2.4656e-10 Final line search alpha, max atom move = 1 2.4656e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2638 | 2.2638 | 2.2638 | 0.0 | 72.81 Neigh | 0.45741 | 0.45741 | 0.45741 | 0.0 | 14.71 Comm | 0.11313 | 0.11313 | 0.11313 | 0.0 | 3.64 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.04 Other | | 0.2735 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59652 ave 59652 max 59652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59652 Ave neighs/atom = 514.241 Neighbor list builds = 192 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107344 -2209.9958 -2209.9958 -2569.4768 620.29278 -114.32943 -8214.3936 -2209.9958 0 107400 -2210.0146 -2210.0146 535.28453 1659.8035 371.36323 -425.31317 -2210.0146 0 107500 -2210.0152 -2210.0152 -30.558529 -35.137318 -30.634308 -25.903962 -2210.0152 0 107600 -2210.0152 -2210.0152 -0.19176154 34.404154 -35.077763 0.098324328 -2210.0152 0 107700 -2210.0152 -2210.0152 1.3417531 0.6369376 -0.43292486 3.8212467 -2210.0152 0 107800 -2210.0152 -2210.0152 0.3027009 1.0208117 0.26538823 -0.37809722 -2210.0152 0 107900 -2210.0152 -2210.0152 0.040629897 -0.28167635 0.30056275 0.10300329 -2210.0152 0 108000 -2210.0152 -2210.0152 0.080144679 -0.16327789 0.21324712 0.19046481 -2210.0152 0 108100 -2210.0152 -2210.0152 0.12445376 0.33331132 0.19672151 -0.15667154 -2210.0152 0 108200 -2210.0152 -2210.0152 -0.032445255 -0.032810003 -0.053341674 -0.011184087 -2210.0152 0 108212 -2210.0152 -2210.0152 0.0024716702 -0.006351626 0.019483513 -0.0057168766 -2210.0152 0 Loop time of 2.97948 on 1 procs for 868 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 = -2209.99576054 -2210.01517438 -2210.01517438 Force two-norm initial, final = 8.15098 2.32405e-05 Force max component initial, final = 7.83057 1.85697e-05 Final line search alpha, max atom move = 1 1.85697e-05 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2487 | 2.2487 | 2.2487 | 0.0 | 75.47 Neigh | 0.34288 | 0.34288 | 0.34288 | 0.0 | 11.51 Comm | 0.11181 | 0.11181 | 0.11181 | 0.0 | 3.75 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.04 Other | | 0.2748 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59656 ave 59656 max 59656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59656 Ave neighs/atom = 514.276 Neighbor list builds = 162 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108212 -2210.5949 -2210.5949 -3374.7307 847.5624 -96.253206 -10875.501 -2210.5949 0 108300 -2210.6292 -2210.6292 -235.56136 -207.58628 -322.91031 -176.1875 -2210.6292 0 108400 -2210.6297 -2210.6297 -9.2387905 -8.0768889 -5.4895081 -14.149975 -2210.6297 0 108500 -2210.6297 -2210.6297 3.3698058 2.6229186 -0.73501371 8.2215126 -2210.6297 0 108600 -2210.6297 -2210.6297 -3.0904934 -0.10708403 -2.5390854 -6.6253107 -2210.6297 0 108700 -2210.6297 -2210.6297 1.0742081 0.88793317 0.94254209 1.3921489 -2210.6297 0 108756 -2210.6297 -2210.6297 -0.0055788003 -0.053651882 -0.066664758 0.10358024 -2210.6297 0 Loop time of 1.74487 on 1 procs for 544 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 = -2210.59487338 -2210.62973497 -2210.62973497 Force two-norm initial, final = 10.7973 0.000238743 Force max component initial, final = 10.3652 9.8719e-05 Final line search alpha, max atom move = 1 9.8719e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1793 | 1.1793 | 1.1793 | 0.0 | 67.59 Neigh | 0.38697 | 0.38697 | 0.38697 | 0.0 | 22.18 Comm | 0.054458 | 0.054458 | 0.054458 | 0.0 | 3.12 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.04 Other | | 0.1234 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59647 ave 59647 max 59647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59647 Ave neighs/atom = 514.198 Neighbor list builds = 210 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108756 -2211.3627 -2211.3627 -4242.9457 941.23739 -64.147616 -13605.927 -2211.3627 0 108800 -2211.4147 -2211.4147 -14.043696 -487.33233 34.780144 410.4211 -2211.4147 0 108900 -2211.4179 -2211.4179 61.512768 19.198956 138.97431 26.365037 -2211.4179 0 109000 -2211.418 -2211.418 10.483488 12.139351 -14.366864 33.677979 -2211.418 0 109100 -2211.418 -2211.418 3.3710132 -0.19062688 13.275845 -2.9721781 -2211.418 0 109200 -2211.418 -2211.418 -5.0307124 -5.0554277 -5.5166499 -4.5200596 -2211.418 0 109300 -2211.418 -2211.418 -0.17070102 -0.96801408 1.2240881 -0.76817708 -2211.418 0 109400 -2211.418 -2211.418 -0.015120293 -0.011511739 -0.012893978 -0.020955161 -2211.418 0 109441 -2211.418 -2211.418 0.006378759 0.0098244196 0.00726775 0.0020441074 -2211.418 0 Loop time of 2.74797 on 1 procs for 685 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 = -2211.3626554 -2211.41799015 -2211.41799015 Force two-norm initial, final = 13.4981 1.18279e-05 Force max component initial, final = 12.9639 9.35728e-06 Final line search alpha, max atom move = 1 9.35728e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7877 | 1.7877 | 1.7877 | 0.0 | 65.06 Neigh | 0.63629 | 0.63629 | 0.63629 | 0.0 | 23.15 Comm | 0.12445 | 0.12445 | 0.12445 | 0.0 | 4.53 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.03 Other | | 0.1985 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59671 ave 59671 max 59671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59671 Ave neighs/atom = 514.405 Neighbor list builds = 268 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109441 -2212.3089 -2212.3089 -5098.9471 973.07283 -19.986647 -16249.927 -2212.3089 0 109500 -2212.387 -2212.387 -396.60723 -37.996257 -483.22368 -668.60176 -2212.387 0 109600 -2212.3894 -2212.3894 -312.85932 -303.53084 -289.24029 -345.80682 -2212.3894 0 109700 -2212.3895 -2212.3895 7.2016822 47.286988 14.798877 -40.480818 -2212.3895 0 109800 -2212.3895 -2212.3895 -0.75538528 -21.00088 20.133764 -1.3990402 -2212.3895 0 109900 -2212.3895 -2212.3895 -1.479897 -2.2063656 1.7490191 -3.9823444 -2212.3895 0 109978 -2212.3895 -2212.3895 0.37882399 0.080114182 0.55526102 0.50109677 -2212.3895 0 Loop time of 2.02963 on 1 procs for 537 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.30885917 -2212.3894745 -2212.3894745 Force two-norm initial, final = 16.1158 0.000807517 Force max component initial, final = 15.4778 0.000528681 Final line search alpha, max atom move = 1 0.000528681 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2801 | 1.2801 | 1.2801 | 0.0 | 63.07 Neigh | 0.51992 | 0.51992 | 0.51992 | 0.0 | 25.62 Comm | 0.049442 | 0.049442 | 0.049442 | 0.0 | 2.44 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.03 Other | | 0.1794 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59707 ave 59707 max 59707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59707 Ave neighs/atom = 514.716 Neighbor list builds = 248 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109978 -2213.443 -2213.443 -5983.5485 872.96719 -5.8815268 -18817.731 -2213.443 0 110000 -2213.5403 -2213.5403 -683.47231 -614.85175 -2641.2087 1205.6436 -2213.5403 0 110100 -2213.5534 -2213.5534 -110.48279 483.19287 -159.10953 -655.53172 -2213.5534 0 110200 -2213.5536 -2213.5536 -7.5863882 -50.769716 8.788646 19.221905 -2213.5536 0 110300 -2213.5536 -2213.5536 -2.4931973 -2.1757552 -2.1895962 -3.1142405 -2213.5536 0 110400 -2213.5536 -2213.5536 2.1842628 1.3618428 1.0042877 4.1866579 -2213.5536 0 110500 -2213.5536 -2213.5536 0.94650072 -9.9562643 8.1954528 4.6003137 -2213.5536 0 110572 -2213.5536 -2213.5536 -0.0051397996 0.0024761372 0.0013049681 -0.019200504 -2213.5536 0 Loop time of 1.9305 on 1 procs for 594 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 = -2213.44296662 -2213.5536423 -2213.5536423 Force two-norm initial, final = 18.6561 6.88998e-05 Force max component initial, final = 17.9161 1.82807e-05 Final line search alpha, max atom move = 1 1.82807e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3401 | 1.3401 | 1.3401 | 0.0 | 69.42 Neigh | 0.38945 | 0.38945 | 0.38945 | 0.0 | 20.17 Comm | 0.065233 | 0.065233 | 0.065233 | 0.0 | 3.38 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.04 Other | | 0.1348 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 Neighbor list builds = 234 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110572 -2214.772 -2214.772 -6870.8024 626.79679 47.397524 -21286.602 -2214.772 0 110600 -2214.9008 -2214.9008 -377.59159 -492.69996 44.427466 -684.50228 -2214.9008 0 110700 -2214.916 -2214.916 233.97019 777.33155 386.5679 -461.98889 -2214.916 0 110800 -2214.9164 -2214.9164 -5.875458 -47.082648 40.254187 -10.797913 -2214.9164 0 110900 -2214.9164 -2214.9164 4.0734856 3.7922059 14.716856 -6.2886047 -2214.9164 0 111000 -2214.9164 -2214.9164 -8.9884236 -5.0751395 -6.060488 -15.829643 -2214.9164 0 111100 -2214.9164 -2214.9164 -3.7182435 -1.0778603 -6.213278 -3.8635923 -2214.9164 0 111200 -2214.9164 -2214.9164 -0.26970941 0.8900638 -0.17603227 -1.5231597 -2214.9164 0 111300 -2214.9164 -2214.9164 0.013981291 -0.034608505 0.1350659 -0.058513519 -2214.9164 0 111377 -2214.9164 -2214.9164 -0.00020560836 0.00067256283 -0.002483381 0.0011939931 -2214.9164 0 Loop time of 2.27681 on 1 procs for 805 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 = -2214.77203901 -2214.9164306 -2214.9164306 Force two-norm initial, final = 21.0963 2.72993e-06 Force max component initial, final = 20.257 2.36213e-06 Final line search alpha, max atom move = 1 2.36213e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6506 | 1.6506 | 1.6506 | 0.0 | 72.49 Neigh | 0.37758 | 0.37758 | 0.37758 | 0.0 | 16.58 Comm | 0.095124 | 0.095124 | 0.095124 | 0.0 | 4.18 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.04 Other | | 0.1525 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 252 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111377 -2216.2943 -2216.2943 -7707.3568 184.05158 167.36338 -23473.485 -2216.2943 0 111400 -2216.4515 -2216.4515 1114.4975 -385.62836 2668.3023 1060.8187 -2216.4515 0 111500 -2216.4726 -2216.4726 10.689239 11.236788 171.2854 -150.45447 -2216.4726 0 111600 -2216.4735 -2216.4735 -22.088601 41.08986 -44.108217 -63.247445 -2216.4735 0 111700 -2216.4735 -2216.4735 -3.0103806 -38.458069 31.086004 -1.6590761 -2216.4735 0 111800 -2216.4735 -2216.4735 2.6257662 2.0614501 -0.12783368 5.9436822 -2216.4735 0 111900 -2216.4735 -2216.4735 0.13668569 0.12562843 0.087935452 0.19649318 -2216.4735 0 111962 -2216.4735 -2216.4735 0.088954759 0.10026768 0.12270968 0.043886912 -2216.4735 0 Loop time of 2.29682 on 1 procs for 585 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.29426139 -2216.47351863 -2216.47351863 Force two-norm initial, final = 23.264 0.000251611 Force max component initial, final = 22.326 0.000116649 Final line search alpha, max atom move = 1 0.000116649 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4442 | 1.4442 | 1.4442 | 0.0 | 62.88 Neigh | 0.58537 | 0.58537 | 0.58537 | 0.0 | 25.49 Comm | 0.11752 | 0.11752 | 0.11752 | 0.0 | 5.12 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.03 Other | | 0.1489 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7910 ave 7910 max 7910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 240 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111962 -2217.9917 -2217.9917 -8353.1828 -448.06322 388.32478 -24999.81 -2217.9917 0 112000 -2218.1842 -2218.1842 -949.42887 -1079.8375 -2020.2016 251.75248 -2218.1842 0 112100 -2218.2007 -2218.2007 -265.04228 14.438229 -535.00193 -274.56315 -2218.2007 0 112200 -2218.201 -2218.201 3.4060156 -6.7640572 10.893061 6.0890431 -2218.201 0 112300 -2218.2011 -2218.2011 -6.5515128 -6.4864252 -6.0555424 -7.1125709 -2218.2011 0 112400 -2218.2011 -2218.2011 1.4108599 0.88152687 1.5525092 1.7985437 -2218.2011 0 112496 -2218.2011 -2218.2011 0.30383336 0.17205706 0.39040957 0.34903346 -2218.2011 0 Loop time of 2.06356 on 1 procs for 534 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.99170468 -2218.20108003 -2218.20108003 Force two-norm initial, final = 24.8045 0.000581006 Force max component initial, final = 23.7636 0.000370895 Final line search alpha, max atom move = 1 0.000370895 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3493 | 1.3493 | 1.3493 | 0.0 | 65.39 Neigh | 0.43565 | 0.43565 | 0.43565 | 0.0 | 21.11 Comm | 0.089034 | 0.089034 | 0.089034 | 0.0 | 4.31 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.03 Other | | 0.1889 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7919 ave 7919 max 7919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59878 ave 59878 max 59878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59878 Ave neighs/atom = 516.19 Neighbor list builds = 224 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112496 -2219.814 -2219.814 -8779.9033 -1327.8591 746.64348 -25758.494 -2219.814 0 112500 -2219.9498 -2219.9498 5893.0805 15911.722 12168.374 -10400.855 -2219.9498 0 112600 -2220.0394 -2220.0394 -79.208659 -110.69642 -252.58225 125.65269 -2220.0394 0 112700 -2220.0409 -2220.0409 -19.22629 -1.480457 -22.682507 -33.515906 -2220.0409 0 112800 -2220.0409 -2220.0409 -1.5936713 -9.0255414 1.0177751 3.2267525 -2220.0409 0 112900 -2220.041 -2220.041 -17.209119 10.701864 -12.57756 -49.751662 -2220.041 0 113000 -2220.041 -2220.041 1.3492257 1.0977139 1.6115234 1.3384397 -2220.041 0 113100 -2220.041 -2220.041 0.24198651 0.29865119 0.12116447 0.30614388 -2220.041 0 113200 -2220.041 -2220.041 0.017524817 0.32778552 -0.45010132 0.17489025 -2220.041 0 113281 -2220.041 -2220.041 0.0069416335 0.088692466 -0.066895231 -0.00097233457 -2220.041 0 Loop time of 3.2381 on 1 procs for 785 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.8140291 -2220.04095293 -2220.04095293 Force two-norm initial, final = 25.6085 0.000105742 Force max component initial, final = 24.4695 8.41911e-05 Final line search alpha, max atom move = 1 8.41911e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1187 | 2.1187 | 2.1187 | 0.0 | 65.43 Neigh | 0.62188 | 0.62188 | 0.62188 | 0.0 | 19.21 Comm | 0.17794 | 0.17794 | 0.17794 | 0.0 | 5.50 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.03 Other | | 0.3183 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7918 ave 7918 max 7918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 265 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113281 -2221.6631 -2221.6631 -8696.9033 -2424.5801 1390.0347 -25056.164 -2221.6631 0 113300 -2221.8531 -2221.8531 -5380.0188 -2217.9495 -9246.9673 -4675.1396 -2221.8531 0 113400 -2221.8813 -2221.8813 -228.47304 253.29082 821.18786 -1759.8978 -2221.8813 0 113500 -2221.8824 -2221.8824 21.40259 79.518659 54.866437 -70.177327 -2221.8824 0 113600 -2221.8824 -2221.8824 -6.2420546 10.133354 -4.1547349 -24.704783 -2221.8824 0 113700 -2221.8824 -2221.8824 -1.4578753 -3.1484601 7.976219 -9.2013848 -2221.8824 0 113800 -2221.8824 -2221.8824 1.4262203 -1.1678447 3.7144481 1.7320574 -2221.8824 0 113900 -2221.8824 -2221.8824 0.059456418 0.072082574 0.12865668 -0.022369997 -2221.8824 0 114000 -2221.8824 -2221.8824 0.0041931401 0.0072568522 0.0019698272 0.003352741 -2221.8824 0 114099 -2221.8824 -2221.8824 3.7739171e-07 5.0233487e-07 2.5796144e-07 3.7187882e-07 -2221.8824 0 Loop time of 3.01038 on 1 procs for 818 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 = -2221.66309584 -2221.88244964 -2221.88244964 Force two-norm initial, final = 25.0348 6.6786e-10 Force max component initial, final = 23.7873 4.76562e-10 Final line search alpha, max atom move = 1 4.76562e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0544 | 2.0544 | 2.0544 | 0.0 | 68.24 Neigh | 0.58547 | 0.58547 | 0.58547 | 0.0 | 19.45 Comm | 0.10954 | 0.10954 | 0.10954 | 0.0 | 3.64 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.03 Other | | 0.2598 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 267 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114099 -2223.3768 -2223.3768 -7903.1545 -3716.4555 2322.2471 -22315.255 -2223.3768 0 114100 -2223.3841 -2223.3841 3679.7691 4138.0635 6284.0461 617.19759 -2223.3841 0 114200 -2223.5527 -2223.5527 765.5129 17.472801 -205.94145 2485.0073 -2223.5527 0 114300 -2223.5531 -2223.5531 7.1861362 1.8268482 -7.0506844 26.782245 -2223.5531 0 114400 -2223.5532 -2223.5532 4.3800564 7.4825568 24.294782 -18.637169 -2223.5532 0 114500 -2223.5532 -2223.5532 1.3151904 -8.5711854 -0.7862452 13.303002 -2223.5532 0 114600 -2223.5532 -2223.5532 0.17503985 0.091490732 0.48653333 -0.052904507 -2223.5532 0 114700 -2223.5532 -2223.5532 0.38977669 0.57614886 0.33276799 0.26041323 -2223.5532 0 114800 -2223.5532 -2223.5532 -0.044465498 -0.14064814 0.081632683 -0.074381038 -2223.5532 0 114870 -2223.5532 -2223.5532 -0.00090431381 -0.00053271619 -0.0010631997 -0.0011170256 -2223.5532 0 Loop time of 2.4016 on 1 procs for 771 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 = -2223.37677063 -2223.55316881 -2223.55316881 Force two-norm initial, final = 22.5828 2.37348e-06 Force max component initial, final = 21.1725 1.05995e-06 Final line search alpha, max atom move = 1 1.05995e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4845 | 1.4845 | 1.4845 | 0.0 | 61.81 Neigh | 0.57022 | 0.57022 | 0.57022 | 0.0 | 23.74 Comm | 0.11279 | 0.11279 | 0.11279 | 0.0 | 4.70 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.04 Other | | 0.233 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7916 ave 7916 max 7916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60015 ave 60015 max 60015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60015 Ave neighs/atom = 517.371 Neighbor list builds = 309 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114870 -2224.7388 -2224.7388 -6403.7696 -5249.2393 3487.1565 -17449.226 -2224.7388 0 114900 -2224.8331 -2224.8331 1926.5586 1332.5603 1365.8211 3081.2944 -2224.8331 0 115000 -2224.8445 -2224.8445 -96.115953 -1.8953285 -124.41081 -162.04172 -2224.8445 0 115100 -2224.8447 -2224.8447 -9.8125739 -32.536544 -53.479408 56.57823 -2224.8447 0 115200 -2224.8448 -2224.8448 27.180181 26.646961 50.193537 4.7000442 -2224.8448 0 115300 -2224.8448 -2224.8448 -0.62235316 -1.3932899 -2.633796 2.1600264 -2224.8448 0 115400 -2224.8448 -2224.8448 -0.17285927 -0.20184998 -0.16297005 -0.15375778 -2224.8448 0 115500 -2224.8448 -2224.8448 0.68231853 2.2199127 -0.20539693 0.032439852 -2224.8448 0 115600 -2224.8448 -2224.8448 0.42125825 -0.41082923 0.61057943 1.0640246 -2224.8448 0 115700 -2224.8448 -2224.8448 -0.00033613869 -0.00032511577 -0.00016377051 -0.00051952978 -2224.8448 0 115800 -2224.8448 -2224.8448 -3.576477e-07 -4.4994561e-07 -5.6757949e-07 -5.5418e-08 -2224.8448 0 115845 -2224.8448 -2224.8448 1.9808416e-07 2.3438679e-06 -3.6409856e-07 -1.3855168e-06 -2224.8448 0 Loop time of 3.60216 on 1 procs for 975 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 = -2224.73880212 -2224.84477297 -2224.84477297 Force two-norm initial, final = 18.3567 2.72488e-09 Force max component initial, final = 16.5472 2.22198e-09 Final line search alpha, max atom move = 1 2.22198e-09 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.538 | 2.538 | 2.538 | 0.0 | 70.46 Neigh | 0.61178 | 0.61178 | 0.61178 | 0.0 | 16.98 Comm | 0.084151 | 0.084151 | 0.084151 | 0.0 | 2.34 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.01 Modify | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 0.03 Other | | 0.3668 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60126 ave 60126 max 60126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60126 Ave neighs/atom = 518.328 Neighbor list builds = 268 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115845 -2225.5458 -2225.5458 -3756.0852 -6115.4285 4853.1382 -10005.965 -2225.5458 0 115900 -2225.5804 -2225.5804 -1266.22 -306.80574 -3199.1278 -292.72656 -2225.5804 0 116000 -2225.5827 -2225.5827 -245.32129 -114.19597 -394.83473 -226.93319 -2225.5827 0 116100 -2225.5827 -2225.5827 -6.88098 1.4984272 -29.642772 7.5014046 -2225.5827 0 116200 -2225.5828 -2225.5828 0.024880899 -1.6984104 2.2171372 -0.44408414 -2225.5828 0 116300 -2225.5828 -2225.5828 -1.4371696 -0.66872481 -1.7697126 -1.8730713 -2225.5828 0 116400 -2225.5828 -2225.5828 -0.19106097 -0.018510024 -0.60768636 0.05301348 -2225.5828 0 116500 -2225.5828 -2225.5828 -0.085669285 -0.26495497 -0.13631774 0.14426485 -2225.5828 0 116524 -2225.5828 -2225.5828 -0.13892833 -0.14169459 -0.4992036 0.22411319 -2225.5828 0 Loop time of 1.76724 on 1 procs for 679 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 = -2225.54583312 -2225.58278896 -2225.58278896 Force two-norm initial, final = 12.4281 0.000549821 Force max component initial, final = 9.48507 0.000473003 Final line search alpha, max atom move = 1 0.000473003 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1814 | 1.1814 | 1.1814 | 0.0 | 66.85 Neigh | 0.38694 | 0.38694 | 0.38694 | 0.0 | 21.90 Comm | 0.056225 | 0.056225 | 0.056225 | 0.0 | 3.18 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.05 Other | | 0.1417 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60142 ave 60142 max 60142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60142 Ave neighs/atom = 518.466 Neighbor list builds = 237 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 : 116524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116524 -2225.7184 -2225.7184 -714.65255 -6340.4803 6049.5363 -1853.0137 -2225.7184 0 116600 -2225.7226 -2225.7226 -83.190129 -36.867473 -171.46808 -41.234831 -2225.7226 0 116700 -2225.7227 -2225.7227 -8.092767 -73.175908 -6.5535707 55.451178 -2225.7227 0 116800 -2225.7227 -2225.7227 1.803333 12.099583 4.8601667 -11.549751 -2225.7227 0 116900 -2225.7227 -2225.7227 5.3849548 6.1637082 -16.260725 26.251881 -2225.7227 0 117000 -2225.7227 -2225.7227 -0.10631779 -0.17555722 0.026643718 -0.17003987 -2225.7227 0 117100 -2225.7227 -2225.7227 0.045535635 0.084912594 0.012293311 0.039400999 -2225.7227 0 117102 -2225.7227 -2225.7227 0.1145303 -0.095984097 0.33422269 0.10535231 -2225.7227 0 Loop time of 1.54672 on 1 procs for 578 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 = -2225.71843628 -2225.72270885 -2225.72270885 Force two-norm initial, final = 8.53573 0.000354168 Force max component initial, final = 6.00911 0.00031666 Final line search alpha, max atom move = 1 0.00031666 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97396 | 0.97396 | 0.97396 | 0.0 | 62.97 Neigh | 0.34003 | 0.34003 | 0.34003 | 0.0 | 21.98 Comm | 0.058216 | 0.058216 | 0.058216 | 0.0 | 3.76 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.05 Other | | 0.1735 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 168 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117102 -2225.279 -2225.279 2333.5895 439.13817 389.56303 6172.0672 -2225.279 0 117200 -2225.2911 -2225.2911 8.3781808 27.100711 -30.894596 28.928427 -2225.2911 0 117300 -2225.2911 -2225.2911 20.734958 27.268189 9.701506 25.235179 -2225.2911 0 117400 -2225.2911 -2225.2911 4.3606879 21.291713 -8.043021 -0.16662791 -2225.2911 0 117500 -2225.2911 -2225.2911 1.7251058 -4.1027816 0.26696903 9.0111299 -2225.2911 0 117600 -2225.2911 -2225.2911 -0.0060089861 -0.12886613 0.2299228 -0.11908364 -2225.2911 0 117624 -2225.2911 -2225.2911 -0.0089710968 0.20988888 -0.080114861 -0.15668731 -2225.2911 0 Loop time of 1.92356 on 1 procs for 522 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 = -2225.27903253 -2225.29111452 -2225.29111452 Force two-norm initial, final = 6.1785 0.000343472 Force max component initial, final = 5.84927 0.000198939 Final line search alpha, max atom move = 1 0.000198939 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3893 | 1.3893 | 1.3893 | 0.0 | 72.22 Neigh | 0.3129 | 0.3129 | 0.3129 | 0.0 | 16.27 Comm | 0.080199 | 0.080199 | 0.080199 | 0.0 | 4.17 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.03 Other | | 0.1404 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 148 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117624 -2224.8316 -2224.8316 2465.537 -5629.6204 6388.0851 6638.1463 -2224.8316 0 117700 -2224.8467 -2224.8467 56.949997 21.500925 58.263627 91.085441 -2224.8467 0 117800 -2224.847 -2224.847 -5.7211642 -12.050449 -7.7560983 2.643055 -2224.847 0 117900 -2224.847 -2224.847 8.6348856 23.157798 29.658236 -26.911377 -2224.847 0 118000 -2224.847 -2224.847 4.0467623 4.5573992 4.0239885 3.5588991 -2224.847 0 118100 -2224.847 -2224.847 -1.1326677 -2.1173662 -1.1612349 -0.11940208 -2224.847 0 118200 -2224.847 -2224.847 -1.4124703 -0.53327505 -1.9098056 -1.7943303 -2224.847 0 118300 -2224.847 -2224.847 -0.14963449 -0.11968887 0.26944403 -0.59865863 -2224.847 0 118400 -2224.847 -2224.847 0.015644901 0.019648537 0.014402945 0.012883221 -2224.847 0 118500 -2224.847 -2224.847 0.00014827951 6.5177097e-05 0.0002412297 0.00013843173 -2224.847 0 118558 -2224.847 -2224.847 1.8958003e-07 7.6769015e-07 -2.8336386e-07 8.4413794e-08 -2224.847 0 Loop time of 3.44903 on 1 procs for 934 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 = -2224.83157823 -2224.84697187 -2224.84697187 Force two-norm initial, final = 10.4395 1.0997e-09 Force max component initial, final = 6.29174 7.27907e-10 Final line search alpha, max atom move = 1 7.27907e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4681 | 2.4681 | 2.4681 | 0.0 | 71.56 Neigh | 0.57634 | 0.57634 | 0.57634 | 0.0 | 16.71 Comm | 0.11693 | 0.11693 | 0.11693 | 0.0 | 3.39 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.03 Other | | 0.2863 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60102 ave 60102 max 60102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60102 Ave neighs/atom = 518.121 Neighbor list builds = 264 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118558 -2224.1003 -2224.1003 4015.3062 -4957.7639 6215.6655 10788.017 -2224.1003 0 118600 -2224.1334 -2224.1334 729.15028 278.46272 1196.147 712.84117 -2224.1334 0 118700 -2224.1356 -2224.1356 -107.34387 -244.22666 119.23725 -197.04218 -2224.1356 0 118800 -2224.1356 -2224.1356 -1.1542034 0.067756381 -14.219244 10.688877 -2224.1356 0 118900 -2224.1356 -2224.1356 -6.54125 -4.3561327 -3.258944 -12.008673 -2224.1356 0 119000 -2224.1356 -2224.1356 0.71842611 -0.78300811 2.0694562 0.86883021 -2224.1356 0 119100 -2224.1356 -2224.1356 -0.47627608 -0.48488484 -0.23359688 -0.71034651 -2224.1356 0 119175 -2224.1356 -2224.1356 -0.022269143 -0.025219505 0.11563295 -0.15722087 -2224.1356 0 Loop time of 2.33914 on 1 procs for 617 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 = -2224.100347 -2224.1356103 -2224.1356103 Force two-norm initial, final = 13.1144 0.000218571 Force max component initial, final = 10.2264 0.000149028 Final line search alpha, max atom move = 1 0.000149028 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6381 | 1.6381 | 1.6381 | 0.0 | 70.03 Neigh | 0.40737 | 0.40737 | 0.40737 | 0.0 | 17.42 Comm | 0.10106 | 0.10106 | 0.10106 | 0.0 | 4.32 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.0091052 | 0.0091052 | 0.0091052 | 0.0 | 0.39 Other | | 0.1834 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60046 ave 60046 max 60046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60046 Ave neighs/atom = 517.638 Neighbor list builds = 181 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 : 119175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119175 -2223.2905 -2223.2905 4534.4609 -4116.2073 5502.4589 12217.131 -2223.2905 0 119200 -2223.3303 -2223.3303 -176.43698 1295.0497 -312.14 -1512.2207 -2223.3303 0 119300 -2223.3343 -2223.3343 -68.32912 -120.67409 -96.980893 12.66762 -2223.3343 0 119400 -2223.3344 -2223.3344 -17.616699 -34.929898 -1.7904543 -16.129746 -2223.3344 0 119500 -2223.3344 -2223.3344 3.1722114 0.54776211 6.2869239 2.6819482 -2223.3344 0 119600 -2223.3344 -2223.3344 -1.1380502 0.4371939 -2.2455505 -1.605794 -2223.3344 0 119700 -2223.3344 -2223.3344 -0.010252037 -0.036040153 0.0074113292 -0.0021272858 -2223.3344 0 119800 -2223.3344 -2223.3344 -0.0023711349 -0.0025210418 -0.0037396105 -0.00085275255 -2223.3344 0 119900 -2223.3344 -2223.3344 0.00039000485 -4.5517203e-05 0.00089373471 0.00032179706 -2223.3344 0 119998 -2223.3344 -2223.3344 9.4922874e-08 9.1012502e-08 2.8546688e-07 -9.1710761e-08 -2223.3344 0 Loop time of 2.97187 on 1 procs for 823 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 = -2223.29053682 -2223.33444976 -2223.33444976 Force two-norm initial, final = 13.7896 3.16702e-10 Force max component initial, final = 11.5835 2.70699e-10 Final line search alpha, max atom move = 1 2.70699e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.175 | 2.175 | 2.175 | 0.0 | 73.19 Neigh | 0.37552 | 0.37552 | 0.37552 | 0.0 | 12.64 Comm | 0.12046 | 0.12046 | 0.12046 | 0.0 | 4.05 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.03 Other | | 0.2997 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60022 ave 60022 max 60022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60022 Ave neighs/atom = 517.431 Neighbor list builds = 192 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119998 -2222.531 -2222.531 4330.6066 -3358.2055 4640.2023 11709.823 -2222.531 0 120000 -2222.5341 -2222.5341 203.04737 2130.4229 581.30765 -2102.5885 -2222.5341 0 120100 -2222.5707 -2222.5707 39.471897 180.87732 98.989133 -161.45076 -2222.5707 0 120200 -2222.571 -2222.571 -19.422343 -19.654338 2.3534028 -40.966095 -2222.571 0 120300 -2222.571 -2222.571 -6.0222624 -7.8829753 0.31538906 -10.499201 -2222.571 0 120400 -2222.571 -2222.571 -0.41593324 0.23900464 -0.60598766 -0.88081671 -2222.571 0 120500 -2222.571 -2222.571 0.44287217 -0.79330403 2.012648 0.10927258 -2222.571 0 120596 -2222.571 -2222.571 0.22269264 0.43201074 -0.1090917 0.34515888 -2222.571 0 Loop time of 2.30091 on 1 procs for 598 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 = -2222.53101924 -2222.57100052 -2222.57100052 Force two-norm initial, final = 12.8508 0.000614342 Force max component initial, final = 11.1052 0.000409852 Final line search alpha, max atom move = 1 0.000409852 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.568 | 1.568 | 1.568 | 0.0 | 68.15 Neigh | 0.41547 | 0.41547 | 0.41547 | 0.0 | 18.06 Comm | 0.11665 | 0.11665 | 0.11665 | 0.0 | 5.07 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.03 Other | | 0.1999 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59967 ave 59967 max 59967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59967 Ave neighs/atom = 516.957 Neighbor list builds = 241 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120596 -2221.8946 -2221.8946 3652.0474 -2547.5271 3616.7384 9886.9311 -2221.8946 0 120600 -2221.9023 -2221.9023 -8050.7946 -13390.547 -11952.182 1190.3454 -2221.9023 0 120700 -2221.9231 -2221.9231 -21.925253 -29.224034 -206.00772 169.45599 -2221.9231 0 120800 -2221.9233 -2221.9233 112.94107 217.82683 39.563115 81.433273 -2221.9233 0 120900 -2221.9233 -2221.9233 -1.9065282 -2.4196111 -1.5297329 -1.7702406 -2221.9233 0 121000 -2221.9233 -2221.9233 -0.014944112 0.33421509 -0.99520631 0.61615888 -2221.9233 0 121100 -2221.9233 -2221.9233 0.057750112 -0.29297872 0.4596641 0.006564956 -2221.9233 0 121200 -2221.9233 -2221.9233 0.17991731 0.4133856 -0.044722306 0.17108865 -2221.9233 0 121300 -2221.9233 -2221.9233 0.372242 -0.95737066 1.1987368 0.87535984 -2221.9233 0 121400 -2221.9233 -2221.9233 -0.014894894 0.094523515 -0.049366278 -0.089841919 -2221.9233 0 121500 -2221.9233 -2221.9233 -0.00081825071 -0.00098998561 -0.0011425957 -0.00032217088 -2221.9233 0 121600 -2221.9233 -2221.9233 0.00091509095 0.00092618706 0.0010716345 0.00074745128 -2221.9233 0 Loop time of 3.32595 on 1 procs for 1004 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 = -2221.89455564 -2221.92332282 -2221.92332282 Force two-norm initial, final = 10.6946 1.52783e-06 Force max component initial, final = 9.37871 1.01671e-06 Final line search alpha, max atom move = 1 1.01671e-06 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6385 | 2.6385 | 2.6385 | 0.0 | 79.33 Neigh | 0.28168 | 0.28168 | 0.28168 | 0.0 | 8.47 Comm | 0.095554 | 0.095554 | 0.095554 | 0.0 | 2.87 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.04 Other | | 0.3088 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 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 : 121600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121600 -2221.4194 -2221.4194 2722.0632 -1795.9457 2553.9832 7408.1522 -2221.4194 0 121700 -2221.4355 -2221.4355 -245.87418 -316.98558 -383.93779 -36.699156 -2221.4355 0 121800 -2221.4358 -2221.4358 -1.7024153 -38.229289 7.9890543 25.132988 -2221.4358 0 121900 -2221.4358 -2221.4358 6.0257675 9.9134487 -2.2704882 10.434342 -2221.4358 0 122000 -2221.4358 -2221.4358 -2.1146941 -4.3642972 -1.7534113 -0.22637379 -2221.4358 0 122100 -2221.4358 -2221.4358 -0.65412818 -1.0900697 0.021449426 -0.89376428 -2221.4358 0 122200 -2221.4358 -2221.4358 -0.60132968 -0.32441019 0.074518579 -1.5540974 -2221.4358 0 122300 -2221.4358 -2221.4358 -0.7133471 -0.18844998 -0.17566571 -1.7759256 -2221.4358 0 122400 -2221.4358 -2221.4358 -0.45013229 -0.17940066 -0.55148583 -0.61951037 -2221.4358 0 122500 -2221.4358 -2221.4358 -0.032341941 0.053307755 -0.014759291 -0.13557429 -2221.4358 0 122600 -2221.4358 -2221.4358 -0.077448356 -0.042222078 -0.10337861 -0.086744381 -2221.4358 0 122700 -2221.4358 -2221.4358 0.00040093073 0.00034167383 0.00053276162 0.00032835675 -2221.4358 0 122800 -2221.4358 -2221.4358 -3.9527236e-05 -4.7400227e-05 -3.4809799e-05 -3.6371683e-05 -2221.4358 0 122872 -2221.4358 -2221.4358 -6.5376434e-08 -1.6452309e-07 5.7919691e-08 -8.9525902e-08 -2221.4358 0 Loop time of 2.83708 on 1 procs for 1272 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 = -2221.41942143 -2221.43581094 -2221.43581094 Force two-norm initial, final = 7.94566 2.6085e-10 Force max component initial, final = 7.02879 1.5613e-10 Final line search alpha, max atom move = 1 1.5613e-10 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1786 | 2.1786 | 2.1786 | 0.0 | 76.79 Neigh | 0.30137 | 0.30137 | 0.30137 | 0.0 | 10.62 Comm | 0.096018 | 0.096018 | 0.096018 | 0.0 | 3.38 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.01 Modify | 0.0015404 | 0.0015404 | 0.0015404 | 0.0 | 0.05 Other | | 0.2592 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59887 ave 59887 max 59887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59887 Ave neighs/atom = 516.267 Neighbor list builds = 211 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122872 -2221.1258 -2221.1258 1728.7104 -1097.2672 1622.4025 4660.9958 -2221.1258 0 122900 -2221.1316 -2221.1316 -272.00775 94.761036 -378.86834 -531.91596 -2221.1316 0 123000 -2221.1324 -2221.1324 -41.378085 -43.11241 -39.051461 -41.970383 -2221.1324 0 123100 -2221.1324 -2221.1324 -3.0012115 -14.537184 8.1575455 -2.623996 -2221.1324 0 123200 -2221.1324 -2221.1324 0.35097656 0.3251676 0.41013346 0.31762862 -2221.1324 0 123300 -2221.1324 -2221.1324 -0.022301918 -0.027679373 -0.029927147 -0.009299234 -2221.1324 0 123400 -2221.1324 -2221.1324 -0.051384808 -0.075840639 -0.0095655687 -0.068748217 -2221.1324 0 123406 -2221.1324 -2221.1324 -0.0037338506 0.0093937023 -0.010550316 -0.010044938 -2221.1324 0 Loop time of 1.07447 on 1 procs for 534 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 = -2221.1258151 -2221.13239786 -2221.13239786 Force two-norm initial, final = 4.99663 2.0171e-05 Force max component initial, final = 4.423 1.00125e-05 Final line search alpha, max atom move = 1 1.00125e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.759 | 0.759 | 0.759 | 0.0 | 70.64 Neigh | 0.18192 | 0.18192 | 0.18192 | 0.0 | 16.93 Comm | 0.040123 | 0.040123 | 0.040123 | 0.0 | 3.73 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.06 Other | | 0.09262 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59843 ave 59843 max 59843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59843 Ave neighs/atom = 515.888 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 : 123406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123406 -2221.0221 -2221.0221 631.86224 -370.91435 585.98011 1680.5209 -2221.0221 0 123500 -2221.0231 -2221.0231 30.198572 73.248837 14.135994 3.210884 -2221.0231 0 123600 -2221.0231 -2221.0231 -4.0422359 -16.538053 6.2802035 -1.8688578 -2221.0231 0 123700 -2221.0231 -2221.0231 0.42721036 0.8578598 -0.28636659 0.71013787 -2221.0231 0 123800 -2221.0231 -2221.0231 0.20249361 0.4684774 -0.1136338 0.25263721 -2221.0231 0 123900 -2221.0231 -2221.0231 0.0044581137 -0.0073661296 0.017872383 0.0028680873 -2221.0231 0 124000 -2221.0231 -2221.0231 0.0074038177 0.0072448373 0.005625909 0.0093407067 -2221.0231 0 124074 -2221.0231 -2221.0231 8.2541516e-05 -3.6526071e-05 -4.5202525e-05 0.00032935314 -2221.0231 0 Loop time of 1.70414 on 1 procs for 668 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 = -2221.02206064 -2221.02312573 -2221.02312573 Force two-norm initial, final = 1.81341 3.84745e-07 Force max component initial, final = 1.59487 3.12566e-07 Final line search alpha, max atom move = 1 3.12566e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3352 | 1.3352 | 1.3352 | 0.0 | 78.35 Neigh | 0.18734 | 0.18734 | 0.18734 | 0.0 | 10.99 Comm | 0.052544 | 0.052544 | 0.052544 | 0.0 | 3.08 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.04 Other | | 0.1281 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59831 ave 59831 max 59831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59831 Ave neighs/atom = 515.784 Neighbor list builds = 128 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124074 -2221.1106 -2221.1106 -490.20284 225.27314 -409.57117 -1286.3105 -2221.1106 0 124100 -2221.1112 -2221.1112 39.571222 69.356481 3.3589417 45.998242 -2221.1112 0 124200 -2221.1113 -2221.1113 13.212484 14.649865 12.834365 12.153223 -2221.1113 0 124300 -2221.1113 -2221.1113 -13.46163 8.584962 -54.469095 5.4992433 -2221.1113 0 124400 -2221.1113 -2221.1113 -1.6710423 -2.76388 -0.15584512 -2.0934017 -2221.1113 0 124500 -2221.1113 -2221.1113 -0.44641675 -0.77183871 -0.094510389 -0.47290116 -2221.1113 0 124600 -2221.1113 -2221.1113 0.17806997 0.57462028 0.051653301 -0.092063663 -2221.1113 0 124700 -2221.1113 -2221.1113 -0.069875752 -0.064627916 -0.18478467 0.03978533 -2221.1113 0 124800 -2221.1113 -2221.1113 0.022405146 -0.012692771 0.082978144 -0.003069935 -2221.1113 0 124829 -2221.1113 -2221.1113 -0.00061687319 0.0075908138 -0.0091155085 -0.00032592485 -2221.1113 0 Loop time of 1.76664 on 1 procs for 755 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 = -2221.11057847 -2221.11128353 -2221.11128353 Force two-norm initial, final = 1.37213 1.47906e-05 Force max component initial, final = 1.2208 8.65103e-06 Final line search alpha, max atom move = 1 8.65103e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2887 | 1.2887 | 1.2887 | 0.0 | 72.95 Neigh | 0.22799 | 0.22799 | 0.22799 | 0.0 | 12.91 Comm | 0.078776 | 0.078776 | 0.078776 | 0.0 | 4.46 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.05 Other | | 0.1701 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59815 ave 59815 max 59815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59815 Ave neighs/atom = 515.647 Neighbor list builds = 130 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124829 -2221.3885 -2221.3885 -1503.5757 976.15904 -1374.4548 -4112.4315 -2221.3885 0 124900 -2221.3938 -2221.3938 -41.950683 -28.930313 -13.16248 -83.759258 -2221.3938 0 125000 -2221.3939 -2221.3939 2.3801936 23.497272 -19.222154 2.8654628 -2221.3939 0 125100 -2221.3939 -2221.3939 -13.968953 -17.484672 -17.729605 -6.6925828 -2221.3939 0 125200 -2221.3939 -2221.3939 0.059171961 0.10887091 0.015651191 0.05299378 -2221.3939 0 125300 -2221.3939 -2221.3939 0.43730353 -0.32137556 0.040870302 1.5924159 -2221.3939 0 125400 -2221.3939 -2221.3939 0.090312684 0.10306742 0.074921964 0.092948665 -2221.3939 0 125500 -2221.3939 -2221.3939 0.00015107174 -0.0010672953 0.0012086253 0.00031188517 -2221.3939 0 125600 -2221.3939 -2221.3939 -5.9466067e-06 -7.568865e-06 -1.6384255e-05 6.1133001e-06 -2221.3939 0 125700 -2221.3939 -2221.3939 -5.3152543e-08 -1.7715174e-07 -6.0675191e-09 2.3761629e-08 -2221.3939 0 125719 -2221.3939 -2221.3939 2.0088829e-09 1.8399445e-08 -9.0382653e-09 -3.334531e-09 -2221.3939 0 Loop time of 2.51905 on 1 procs for 890 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 = -2221.38851382 -2221.39387384 -2221.39387384 Force two-norm initial, final = 4.39201 2.67187e-11 Force max component initial, final = 3.90287 1.74598e-11 Final line search alpha, max atom move = 1 1.74598e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0221 | 2.0221 | 2.0221 | 0.0 | 80.27 Neigh | 0.17087 | 0.17087 | 0.17087 | 0.0 | 6.78 Comm | 0.077009 | 0.077009 | 0.077009 | 0.0 | 3.06 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.04 Other | | 0.2478 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59791 ave 59791 max 59791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59791 Ave neighs/atom = 515.44 Neighbor list builds = 143 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125719 -2221.8486 -2221.8486 -2438.112 1667.9353 -2291.2407 -6691.0306 -2221.8486 0 125800 -2221.8625 -2221.8625 22.053397 9.6844115 25.860327 30.615454 -2221.8625 0 125900 -2221.8629 -2221.8629 3.0787604 13.53873 -27.527539 23.22509 -2221.8629 0 126000 -2221.8629 -2221.8629 -0.21779053 6.3027548 -9.5321331 2.5760066 -2221.8629 0 126100 -2221.8629 -2221.8629 1.3549191 0.14708146 -0.18325451 4.1009303 -2221.8629 0 126200 -2221.8629 -2221.8629 -0.062911598 1.0521663 0.47619333 -1.7170944 -2221.8629 0 126300 -2221.8629 -2221.8629 -0.0054109305 -0.033900829 -0.021673108 0.039341146 -2221.8629 0 126400 -2221.8629 -2221.8629 -0.013001803 -0.028489072 -0.032453837 0.0219375 -2221.8629 0 126439 -2221.8629 -2221.8629 0.059204118 0.058828933 0.064381549 0.054401871 -2221.8629 0 Loop time of 1.80926 on 1 procs for 720 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 = -2221.84861558 -2221.86286612 -2221.86286612 Force two-norm initial, final = 7.17574 9.77519e-05 Force max component initial, final = 6.34949 6.10877e-05 Final line search alpha, max atom move = 1 6.10877e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3084 | 1.3084 | 1.3084 | 0.0 | 72.32 Neigh | 0.29741 | 0.29741 | 0.29741 | 0.0 | 16.44 Comm | 0.061806 | 0.061806 | 0.061806 | 0.0 | 3.42 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.04 Other | | 0.1406 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 166 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126439 -2222.4707 -2222.4707 -3240.3262 2321.6253 -3184.275 -8858.3289 -2222.4707 0 126500 -2222.4954 -2222.4954 -181.19175 -211.98417 118.96141 -450.55248 -2222.4954 0 126600 -2222.4962 -2222.4962 -16.365036 13.544321 -21.334463 -41.304967 -2222.4962 0 126700 -2222.4962 -2222.4962 -3.7797427 -6.6414248 3.4817089 -8.1795122 -2222.4962 0 126800 -2222.4962 -2222.4962 8.6083597 14.474563 13.17537 -1.8248537 -2222.4962 0 126900 -2222.4962 -2222.4962 0.91995414 1.3168521 6.0040374 -4.5610271 -2222.4962 0 127000 -2222.4962 -2222.4962 0.40980172 0.3171961 0.82774458 0.084464467 -2222.4962 0 127100 -2222.4962 -2222.4962 0.53596068 1.3360726 0.46860427 -0.19679478 -2222.4962 0 127200 -2222.4962 -2222.4962 0.00077360626 0.01857869 -0.11091973 0.09466186 -2222.4962 0 127300 -2222.4962 -2222.4962 0.0024442232 -0.00012991696 -0.0012743666 0.0087369531 -2222.4962 0 127400 -2222.4962 -2222.4962 -0.010332881 -0.008199451 -0.016653451 -0.0061457406 -2222.4962 0 127500 -2222.4962 -2222.4962 -1.7945405e-05 -0.0055964629 0.006525104 -0.00098247736 -2222.4962 0 127600 -2222.4962 -2222.4962 -7.9696126e-07 -1.1582755e-06 -5.7815685e-07 -6.5445144e-07 -2222.4962 0 127660 -2222.4962 -2222.4962 2.7923008e-07 2.7166657e-07 4.9553233e-07 7.049134e-08 -2222.4962 0 Loop time of 3.42396 on 1 procs for 1221 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 = -2222.47066519 -2222.49619052 -2222.49619052 Force two-norm initial, final = 9.57211 5.43184e-10 Force max component initial, final = 8.40491 4.70095e-10 Final line search alpha, max atom move = 1 4.70095e-10 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7092 | 2.7092 | 2.7092 | 0.0 | 79.12 Neigh | 0.27103 | 0.27103 | 0.27103 | 0.0 | 7.92 Comm | 0.14393 | 0.14393 | 0.14393 | 0.0 | 4.20 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.04 Other | | 0.2981 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59788 ave 59788 max 59788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59788 Ave neighs/atom = 515.414 Neighbor list builds = 202 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127660 -2223.2173 -2223.2173 -3879.2636 2966.3194 -4063.7361 -10540.374 -2223.2173 0 127700 -2223.2516 -2223.2516 -144.64382 -61.91076 475.77794 -847.79863 -2223.2516 0 127800 -2223.2535 -2223.2535 32.8764 106.48849 -42.493028 34.633738 -2223.2535 0 127900 -2223.2536 -2223.2536 30.770175 67.024697 -8.7087221 33.994549 -2223.2536 0 128000 -2223.2536 -2223.2536 -6.7175465 -10.243083 0.27113438 -10.180691 -2223.2536 0 128100 -2223.2536 -2223.2536 -2.4175375 -5.500508 -1.5166188 -0.23548563 -2223.2536 0 128200 -2223.2536 -2223.2536 -1.4884957 -1.3653513 -0.39682591 -2.7033099 -2223.2536 0 128300 -2223.2536 -2223.2536 -0.28673045 -0.32298923 0.38486519 -0.9220673 -2223.2536 0 128400 -2223.2536 -2223.2536 -0.17649601 -0.23510704 -0.17798583 -0.11639517 -2223.2536 0 128438 -2223.2536 -2223.2536 0.00033815496 -0.0037718907 -0.0081218906 0.012908246 -2223.2536 0 Loop time of 2.82829 on 1 procs for 778 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.21734803 -2223.25361372 -2223.25361372 Force two-norm initial, final = 11.5143 2.75383e-05 Force max component initial, final = 9.99889 1.22457e-05 Final line search alpha, max atom move = 1 1.22457e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0557 | 2.0557 | 2.0557 | 0.0 | 72.68 Neigh | 0.47496 | 0.47496 | 0.47496 | 0.0 | 16.79 Comm | 0.082925 | 0.082925 | 0.082925 | 0.0 | 2.93 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.016963 | 0.016963 | 0.016963 | 0.0 | 0.60 Other | | 0.1976 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 Neighbor list builds = 210 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128438 -2224.0208 -2224.0208 -4069.9467 3695.8332 -4880.621 -11025.052 -2224.0208 0 128500 -2224.0606 -2224.0606 -110.56307 -147.47142 -125.92636 -58.29143 -2224.0606 0 128600 -2224.0617 -2224.0617 10.959986 -7.4927374 17.549018 22.823678 -2224.0617 0 128700 -2224.0618 -2224.0618 -37.137869 36.522731 -94.34827 -53.588069 -2224.0618 0 128800 -2224.0618 -2224.0618 -0.34642022 1.3417136 -1.3515241 -1.0294502 -2224.0618 0 128900 -2224.0618 -2224.0618 -0.26033141 0.079451775 0.091748598 -0.95219459 -2224.0618 0 129000 -2224.0618 -2224.0618 -0.015167075 -0.040558836 -0.0069462336 0.002003845 -2224.0618 0 129100 -2224.0618 -2224.0618 -0.011541096 0.11218887 -0.0016196755 -0.14519248 -2224.0618 0 129200 -2224.0618 -2224.0618 -0.062878658 -0.057801483 -0.068977958 -0.061856532 -2224.0618 0 129219 -2224.0618 -2224.0618 0.028414451 0.049843176 -0.00090354868 0.036303726 -2224.0618 0 Loop time of 2.83996 on 1 procs for 781 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 = -2224.02078577 -2224.06175602 -2224.06175602 Force two-norm initial, final = 12.4141 5.86152e-05 Force max component initial, final = 10.4562 4.72526e-05 Final line search alpha, max atom move = 1 4.72526e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0619 | 2.0619 | 2.0619 | 0.0 | 72.60 Neigh | 0.41045 | 0.41045 | 0.41045 | 0.0 | 14.45 Comm | 0.11587 | 0.11587 | 0.11587 | 0.0 | 4.08 Output | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.03 Other | | 0.2504 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 206 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129219 -2224.7658 -2224.7658 -3688.6216 4509.0526 -5536.8555 -10038.062 -2224.7658 0 129300 -2224.8001 -2224.8001 186.39868 335.54009 68.751733 154.90421 -2224.8001 0 129400 -2224.8007 -2224.8007 33.779109 81.36997 -7.6925519 27.659908 -2224.8007 0 129500 -2224.8007 -2224.8007 8.0194175 -15.183986 1.0331741 38.209065 -2224.8007 0 129600 -2224.8007 -2224.8007 0.85217322 0.41128626 2.6095354 -0.464302 -2224.8007 0 129700 -2224.8007 -2224.8007 0.20694298 0.16925891 0.71664013 -0.2650701 -2224.8007 0 129800 -2224.8007 -2224.8007 -0.015333425 0.01027141 -0.036545839 -0.019725845 -2224.8007 0 129900 -2224.8007 -2224.8007 -0.00012856637 -0.00016561924 -0.00010318895 -0.00011689093 -2224.8007 0 130000 -2224.8007 -2224.8007 -8.7947646e-07 -8.2276237e-07 -7.4106602e-07 -1.074601e-06 -2224.8007 0 130026 -2224.8007 -2224.8007 -1.5280565e-08 -1.8484598e-07 1.0640291e-07 3.2601374e-08 -2224.8007 0 Loop time of 2.91193 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 = -2224.76579213 -2224.80069537 -2224.80069537 Force two-norm initial, final = 12.0734 2.44236e-10 Force max component initial, final = 9.51785 1.75192e-10 Final line search alpha, max atom move = 1 1.75192e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1979 | 2.1979 | 2.1979 | 0.0 | 75.48 Neigh | 0.3965 | 0.3965 | 0.3965 | 0.0 | 13.62 Comm | 0.087801 | 0.087801 | 0.087801 | 0.0 | 3.02 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.04 Other | | 0.2285 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7933 ave 7933 max 7933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 197 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 : 130026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130026 -2225.2812 -2225.2812 -2487.8596 5284.6018 -5917.9722 -6830.2084 -2225.2812 0 130100 -2225.2981 -2225.2981 -342.86875 -516.45697 -527.73824 15.588952 -2225.2981 0 130200 -2225.2985 -2225.2985 28.934966 25.041989 -11.061097 72.824007 -2225.2985 0 130300 -2225.2985 -2225.2985 1.651095 10.63099 -26.125999 20.448294 -2225.2985 0 130400 -2225.2985 -2225.2985 -0.61885071 -0.25761208 -1.8504921 0.25155202 -2225.2985 0 130500 -2225.2985 -2225.2985 -0.26270787 -3.1423364 0.95825948 1.3959533 -2225.2985 0 130600 -2225.2985 -2225.2985 -0.22966518 -0.068571283 -0.62512797 0.0047037091 -2225.2985 0 130700 -2225.2985 -2225.2985 -0.18491275 -0.25792015 0.018800175 -0.31561826 -2225.2985 0 130800 -2225.2985 -2225.2985 -0.0026154149 -0.070834929 0.022869126 0.040119558 -2225.2985 0 130894 -2225.2985 -2225.2985 -0.0015088666 0.0019857381 -0.0036572325 -0.0028551053 -2225.2985 0 Loop time of 3.05202 on 1 procs for 868 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.28115341 -2225.29852827 -2225.29852827 Force two-norm initial, final = 10.1496 4.80095e-06 Force max component initial, final = 6.47485 3.46719e-06 Final line search alpha, max atom move = 1 3.46719e-06 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2497 | 2.2497 | 2.2497 | 0.0 | 73.71 Neigh | 0.37994 | 0.37994 | 0.37994 | 0.0 | 12.45 Comm | 0.15114 | 0.15114 | 0.15114 | 0.0 | 4.95 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.03 Other | | 0.27 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 194 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130894 -2225.3565 -2225.3565 -264.44683 5947.5877 -5846.4595 -894.46873 -2225.3565 0 130900 -2225.3589 -2225.3589 -1355.1045 -297.23135 -1541.1751 -2226.907 -2225.3589 0 131000 -2225.3595 -2225.3595 40.262894 62.074153 -17.148462 75.862992 -2225.3595 0 131100 -2225.3596 -2225.3596 -22.903323 23.409892 -45.642522 -46.477338 -2225.3596 0 131200 -2225.3596 -2225.3596 -11.174416 -7.0531655 12.048164 -38.518247 -2225.3596 0 131300 -2225.3596 -2225.3596 9.4471018 9.7313634 12.302613 6.3073286 -2225.3596 0 131400 -2225.3596 -2225.3596 -1.1961467 -1.7964276 -2.2955286 0.50351611 -2225.3596 0 131500 -2225.3596 -2225.3596 -0.21692563 -0.36137653 -0.17638333 -0.11301702 -2225.3596 0 131600 -2225.3596 -2225.3596 0.11381983 0.25814563 0.053395437 0.029918425 -2225.3596 0 131700 -2225.3596 -2225.3596 0.014758491 0.02143356 0.036611995 -0.013770082 -2225.3596 0 131800 -2225.3596 -2225.3596 0.0023837841 0.010423466 -0.0045135212 0.0012414075 -2225.3596 0 131900 -2225.3596 -2225.3596 0.00053941089 0.00034171802 0.00077043513 0.00050607953 -2225.3596 0 132000 -2225.3596 -2225.3596 -1.2452571e-06 9.3602926e-06 6.4315309e-06 -1.9527595e-05 -2225.3596 0 132091 -2225.3596 -2225.3596 5.1623859e-08 4.0980278e-08 9.9758313e-08 1.4132985e-08 -2225.3596 0 Loop time of 3.86606 on 1 procs for 1197 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 = -2225.35654387 -2225.35958576 -2225.35958576 Force two-norm initial, final = 7.98049 1.3662e-10 Force max component initial, final = 5.63737 9.45762e-11 Final line search alpha, max atom move = 1 9.45762e-11 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8419 | 2.8419 | 2.8419 | 0.0 | 73.51 Neigh | 0.52871 | 0.52871 | 0.52871 | 0.0 | 13.68 Comm | 0.12975 | 0.12975 | 0.12975 | 0.0 | 3.36 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.013523 | 0.013523 | 0.013523 | 0.0 | 0.35 Other | | 0.3518 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 254 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132091 -2224.8212 -2224.8212 2808.7917 6179.8022 -5254.2272 7500.8001 -2224.8212 0 132100 -2224.837 -2224.837 -4753.9113 -3690.9856 -5675.168 -4895.5803 -2224.837 0 132200 -2224.8416 -2224.8416 -34.022914 -19.237823 -44.099753 -38.731167 -2224.8416 0 132300 -2224.8417 -2224.8417 4.045197 -82.791105 35.345609 59.581088 -2224.8417 0 132400 -2224.8417 -2224.8417 -1.0833707 1.1743365 10.608521 -15.03297 -2224.8417 0 132500 -2224.8417 -2224.8417 0.43509256 0.90161885 0.25693318 0.14672565 -2224.8417 0 132600 -2224.8417 -2224.8417 -0.17610219 -4.1672189 -0.2667883 3.9057006 -2224.8417 0 132700 -2224.8417 -2224.8417 -0.56931866 -0.79523079 -0.42440785 -0.48831733 -2224.8417 0 132800 -2224.8417 -2224.8417 0.09434219 0.10992275 0.077274496 0.095829325 -2224.8417 0 132900 -2224.8417 -2224.8417 -0.0032344265 -0.053355055 0.045772833 -0.0021210577 -2224.8417 0 133000 -2224.8417 -2224.8417 -0.012920533 0.018143456 -0.031894429 -0.025010625 -2224.8417 0 133004 -2224.8417 -2224.8417 0.022109288 0.031519245 0.019988391 0.014820227 -2224.8417 0 Loop time of 2.49579 on 1 procs for 913 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 = -2224.8211588 -2224.84173523 -2224.84173523 Force two-norm initial, final = 10.7529 3.82716e-05 Force max component initial, final = 7.10946 2.98737e-05 Final line search alpha, max atom move = 1 2.98737e-05 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9242 | 1.9242 | 1.9242 | 0.0 | 77.10 Neigh | 0.29015 | 0.29015 | 0.29015 | 0.0 | 11.63 Comm | 0.08689 | 0.08689 | 0.08689 | 0.0 | 3.48 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.04 Other | | 0.1932 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59814 ave 59814 max 59814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59814 Ave neighs/atom = 515.638 Neighbor list builds = 214 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133004 -2223.6547 -2223.6547 6135.0817 5767.9329 -4219.3621 16856.674 -2223.6547 0 133100 -2223.7393 -2223.7393 -96.488575 -114.54386 191.45824 -366.38011 -2223.7393 0 133200 -2223.7397 -2223.7397 47.791448 293.61746 -130.35174 -19.891379 -2223.7397 0 133300 -2223.7398 -2223.7398 0.99176307 0.87722775 25.411633 -23.313571 -2223.7398 0 133400 -2223.7398 -2223.7398 -6.2342286 -6.5881835 -3.8058949 -8.3086073 -2223.7398 0 133500 -2223.7398 -2223.7398 0.76233192 0.58115894 0.87623856 0.82959826 -2223.7398 0 133600 -2223.7398 -2223.7398 0.056130172 0.64104254 -0.056366358 -0.41628566 -2223.7398 0 133700 -2223.7398 -2223.7398 -0.0078805781 5.0927129e-05 -0.01037937 -0.013313291 -2223.7398 0 133761 -2223.7398 -2223.7398 -0.0022626222 -0.0026612845 -0.0018435229 -0.0022830591 -2223.7398 0 Loop time of 2.20073 on 1 procs for 757 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 = -2223.65473341 -2223.73977458 -2223.73977458 Force two-norm initial, final = 18.1242 3.83405e-06 Force max component initial, final = 15.9796 2.52342e-06 Final line search alpha, max atom move = 1 2.52342e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.648 | 1.648 | 1.648 | 0.0 | 74.88 Neigh | 0.2901 | 0.2901 | 0.2901 | 0.0 | 13.18 Comm | 0.075773 | 0.075773 | 0.075773 | 0.0 | 3.44 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.04 Other | | 0.1859 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 226 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133761 -2222.024 -2222.024 8973.2231 4773.0035 -2978.5129 25125.179 -2222.024 0 133800 -2222.1873 -2222.1873 251.91283 550.93265 68.126844 136.67898 -2222.1873 0 133900 -2222.1961 -2222.1961 -3.3073246 55.604949 -26.444862 -39.082061 -2222.1961 0 134000 -2222.1962 -2222.1962 -5.4153151 -28.164746 -8.4075799 20.326381 -2222.1962 0 134100 -2222.1962 -2222.1962 -3.0220177 -1.3186612 -2.8081385 -4.9392535 -2222.1962 0 134200 -2222.1962 -2222.1962 0.53418412 -4.4846414 -2.0306179 8.1178116 -2222.1962 0 134206 -2222.1962 -2222.1962 -0.057347303 0.22871982 -0.0027936372 -0.39796809 -2222.1962 0 Loop time of 1.52544 on 1 procs for 445 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 = -2222.02400346 -2222.19623233 -2222.19623233 Force two-norm initial, final = 25.5662 0.000998988 Force max component initial, final = 23.8254 0.000377338 Final line search alpha, max atom move = 1 0.000377338 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9208 | 0.9208 | 0.9208 | 0.0 | 60.36 Neigh | 0.42794 | 0.42794 | 0.42794 | 0.0 | 28.05 Comm | 0.055405 | 0.055405 | 0.055405 | 0.0 | 3.63 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.03 Other | | 0.1207 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 218 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134206 -2220.183 -2220.183 10492.349 3282.3366 -1904.4603 30099.172 -2220.183 0 134300 -2220.4183 -2220.4183 -766.01438 -819.29698 -1026.2926 -452.45356 -2220.4183 0 134400 -2220.4198 -2220.4198 -64.969118 -168.19103 -88.478277 61.761948 -2220.4198 0 134500 -2220.4199 -2220.4199 14.782264 -0.63113634 28.946611 16.031318 -2220.4199 0 134600 -2220.4199 -2220.4199 -9.5001238 -7.2303256 -9.8433066 -11.426739 -2220.4199 0 134700 -2220.4199 -2220.4199 -1.6552449 -6.3776454 4.0636873 -2.6517766 -2220.4199 0 134800 -2220.4199 -2220.4199 -0.30092223 0.76813018 -2.3265504 0.65565358 -2220.4199 0 134900 -2220.4199 -2220.4199 0.031546894 -0.11787551 0.58411654 -0.37160035 -2220.4199 0 134967 -2220.4199 -2220.4199 0.00035340404 0.0087120239 0.012922279 -0.020574091 -2220.4199 0 Loop time of 2.22235 on 1 procs for 761 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 = -2220.18303921 -2220.41994444 -2220.41994444 Force two-norm initial, final = 30.1569 5.83929e-05 Force max component initial, final = 28.5555 1.95169e-05 Final line search alpha, max atom move = 1 1.95169e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5515 | 1.5515 | 1.5515 | 0.0 | 69.81 Neigh | 0.43713 | 0.43713 | 0.43713 | 0.0 | 19.67 Comm | 0.062808 | 0.062808 | 0.062808 | 0.0 | 2.83 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.04 Other | | 0.1699 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 234 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134967 -2218.3394 -2218.3394 10946.968 1811.647 -1081.2112 32110.469 -2218.3394 0 135000 -2218.5847 -2218.5847 -2174.5781 -1559.0714 -4138.3224 -826.34066 -2218.5847 0 135100 -2218.5983 -2218.5983 -11.471933 -101.08463 -3.7660216 70.434849 -2218.5983 0 135200 -2218.5989 -2218.5989 -22.414067 17.932336 -65.468868 -19.705669 -2218.5989 0 135300 -2218.599 -2218.599 6.3635726 6.8528193 13.862147 -1.6242483 -2218.599 0 135400 -2218.599 -2218.599 -2.5799658 -2.0015233 -2.4938823 -3.244492 -2218.599 0 135500 -2218.599 -2218.599 0.26128222 0.25416572 0.33776035 0.19192059 -2218.599 0 135600 -2218.599 -2218.599 -0.06762195 -0.10769339 -0.25637917 0.16120671 -2218.599 0 135700 -2218.599 -2218.599 -0.1021799 -0.13206364 -0.087390881 -0.087085174 -2218.599 0 135800 -2218.599 -2218.599 -5.1899653e-05 -1.1700839e-05 -0.00020244846 5.8450345e-05 -2218.599 0 135900 -2218.599 -2218.599 -2.2969605e-07 -3.5043187e-07 -3.4911906e-07 1.0462789e-08 -2218.599 0 135952 -2218.599 -2218.599 4.3200108e-07 4.1857597e-07 4.2656084e-07 4.5086642e-07 -2218.599 0 Loop time of 2.4665 on 1 procs for 985 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 = -2218.33942587 -2218.59898033 -2218.59898033 Force two-norm initial, final = 31.9732 8.09124e-10 Force max component initial, final = 30.481 4.2795e-10 Final line search alpha, max atom move = 1 4.2795e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7361 | 1.7361 | 1.7361 | 0.0 | 70.39 Neigh | 0.40136 | 0.40136 | 0.40136 | 0.0 | 16.27 Comm | 0.078461 | 0.078461 | 0.078461 | 0.0 | 3.18 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.04 Other | | 0.2493 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7919 ave 7919 max 7919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59745 ave 59745 max 59745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59745 Ave neighs/atom = 515.043 Neighbor list builds = 247 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135952 -2216.6149 -2216.6149 10615.209 691.14873 -528.00968 31682.489 -2216.6149 0 136000 -2216.8502 -2216.8502 599.18995 315.15323 1094.1603 388.25629 -2216.8502 0 136100 -2216.8615 -2216.8615 28.234929 32.501536 28.18062 24.022632 -2216.8615 0 136200 -2216.8618 -2216.8618 -66.322309 -173.61016 -95.958554 70.601792 -2216.8618 0 136300 -2216.8618 -2216.8618 -4.6713182 21.286204 -4.4333641 -30.866794 -2216.8618 0 136400 -2216.8618 -2216.8618 1.7115676 -2.0528823 -2.6185403 9.8061254 -2216.8618 0 136500 -2216.8618 -2216.8618 -0.35646032 0.016468666 -0.91964868 -0.16620095 -2216.8618 0 136600 -2216.8618 -2216.8618 -0.024714655 -0.0033155552 -0.0511496 -0.019678809 -2216.8618 0 136641 -2216.8618 -2216.8618 0.0010179492 0.0017473829 0.0013539974 -4.7532639e-05 -2216.8618 0 Loop time of 2.159 on 1 procs for 689 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 = -2216.61493963 -2216.86178383 -2216.86178383 Force two-norm initial, final = 31.4643 2.42446e-06 Force max component initial, final = 30.0931 1.66094e-06 Final line search alpha, max atom move = 1 1.66094e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4155 | 1.4155 | 1.4155 | 0.0 | 65.56 Neigh | 0.51695 | 0.51695 | 0.51695 | 0.0 | 23.94 Comm | 0.06105 | 0.06105 | 0.06105 | 0.0 | 2.83 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.04 Other | | 0.1645 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 269 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136641 -2215.0673 -2215.0673 9676.2966 -266.46227 -202.61923 29497.971 -2215.0673 0 136700 -2215.2759 -2215.2759 -355.8208 -1158.0393 1495.7083 -1405.1314 -2215.2759 0 136800 -2215.2799 -2215.2799 -100.27283 -243.65187 23.723742 -80.890354 -2215.2799 0 136900 -2215.28 -2215.28 85.859017 79.319544 34.780655 143.47685 -2215.28 0 137000 -2215.28 -2215.28 -10.391376 -11.476258 -8.714658 -10.983213 -2215.28 0 137100 -2215.28 -2215.28 -7.8840166 -6.2994658 -14.498349 -2.8542349 -2215.28 0 137200 -2215.28 -2215.28 -1.8120067 -1.0982795 -0.9711622 -3.3665785 -2215.28 0 137300 -2215.28 -2215.28 0.35759323 0.24815568 0.35756864 0.46705537 -2215.28 0 137400 -2215.28 -2215.28 -0.0011510773 -0.024178511 0.010104047 0.010621233 -2215.28 0 137500 -2215.28 -2215.28 -8.3522716e-06 7.1704678e-05 -6.4261894e-05 -3.2499599e-05 -2215.28 0 137600 -2215.28 -2215.28 -5.7906481e-07 -6.7830533e-07 -4.3005649e-07 -6.2883261e-07 -2215.28 0 137607 -2215.28 -2215.28 -2.8919924e-08 -6.5545628e-09 -1.5919514e-08 -6.4285696e-08 -2215.28 0 Loop time of 3.09489 on 1 procs for 966 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 = -2215.06728456 -2215.28000308 -2215.28000308 Force two-norm initial, final = 29.2695 9.28991e-11 Force max component initial, final = 28.0355 6.10964e-11 Final line search alpha, max atom move = 1 6.10964e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1246 | 2.1246 | 2.1246 | 0.0 | 68.65 Neigh | 0.56031 | 0.56031 | 0.56031 | 0.0 | 18.10 Comm | 0.11675 | 0.11675 | 0.11675 | 0.0 | 3.77 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.04 Other | | 0.2918 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 241 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 : 137607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137607 -2213.7148 -2213.7148 8611.474 -712.57492 -36.058456 26583.056 -2213.7148 0 137700 -2213.8824 -2213.8824 72.360954 195.95391 131.01048 -109.88153 -2213.8824 0 137800 -2213.8866 -2213.8866 38.223523 51.56016 34.855968 28.25444 -2213.8866 0 137900 -2213.8866 -2213.8866 -5.5362802 8.3791647 -34.942066 9.9540609 -2213.8866 0 138000 -2213.8866 -2213.8866 4.2710715 -2.8285524 6.8649071 8.7768597 -2213.8866 0 138100 -2213.8866 -2213.8866 -1.1660252 -0.87662754 -1.4636392 -1.1578088 -2213.8866 0 138200 -2213.8866 -2213.8866 -0.41438881 0.16166615 -1.3041213 -0.10071131 -2213.8866 0 138300 -2213.8866 -2213.8866 -0.32467802 -0.50032362 -0.18175251 -0.29195794 -2213.8866 0 138400 -2213.8866 -2213.8866 0.0091256549 0.013969653 0.01634805 -0.0029407389 -2213.8866 0 138500 -2213.8866 -2213.8866 -0.00020066899 -0.00018899256 -0.00025941778 -0.00015359663 -2213.8866 0 138562 -2213.8866 -2213.8866 -2.2158366e-07 -1.5747835e-06 -3.421987e-06 4.3320195e-06 -2213.8866 0 Loop time of 2.53999 on 1 procs for 955 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 = -2213.7147925 -2213.88659 -2213.88659 Force two-norm initial, final = 26.3622 8.12634e-09 Force max component initial, final = 25.2801 4.11962e-09 Final line search alpha, max atom move = 1 4.11962e-09 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8624 | 1.8624 | 1.8624 | 0.0 | 73.32 Neigh | 0.31383 | 0.31383 | 0.31383 | 0.0 | 12.36 Comm | 0.10276 | 0.10276 | 0.10276 | 0.0 | 4.05 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.016763 | 0.016763 | 0.016763 | 0.0 | 0.66 Other | | 0.244 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59761 ave 59761 max 59761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59761 Ave neighs/atom = 515.181 Neighbor list builds = 256 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138562 -2212.5587 -2212.5587 7417.9749 -1029.273 40.689048 23242.509 -2212.5587 0 138600 -2212.6802 -2212.6802 -345.47901 8.5042134 -809.09148 -235.84978 -2212.6802 0 138700 -2212.69 -2212.69 261.63972 290.05003 501.02388 -6.1547479 -2212.69 0 138800 -2212.6902 -2212.6902 -13.897751 -12.512376 -10.432231 -18.748645 -2212.6902 0 138900 -2212.6902 -2212.6902 -58.586778 -33.530506 -45.904655 -96.325173 -2212.6902 0 139000 -2212.6902 -2212.6902 -4.183982 -3.7448052 -4.4631157 -4.344025 -2212.6902 0 139100 -2212.6902 -2212.6902 0.64571884 -0.73938568 0.92532651 1.7512157 -2212.6902 0 139190 -2212.6902 -2212.6902 0.18329775 0.53133603 -0.2718294 0.2903866 -2212.6902 0 Loop time of 2.3193 on 1 procs for 628 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 = -2212.55870853 -2212.69024439 -2212.69024439 Force two-norm initial, final = 23.0451 0.000637662 Force max component initial, final = 22.1154 0.000505848 Final line search alpha, max atom move = 1 0.000505848 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4348 | 1.4348 | 1.4348 | 0.0 | 61.87 Neigh | 0.58007 | 0.58007 | 0.58007 | 0.0 | 25.01 Comm | 0.096287 | 0.096287 | 0.096287 | 0.0 | 4.15 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.03 Other | | 0.2072 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 250 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139190 -2211.5924 -2211.5924 6160.3531 -1204.5048 105.4729 19580.091 -2211.5924 0 139200 -2211.6684 -2211.6684 1500.1538 2855.9574 -1851.2965 3495.8006 -2211.6684 0 139300 -2211.687 -2211.687 262.88994 936.96007 215.26737 -363.55762 -2211.687 0 139400 -2211.6872 -2211.6872 -10.703619 -9.9775672 -4.9876952 -17.145594 -2211.6872 0 139500 -2211.6872 -2211.6872 -20.071291 -34.338514 -18.227623 -7.6477346 -2211.6872 0 139600 -2211.6872 -2211.6872 1.7640682 0.68249191 1.2856552 3.3240576 -2211.6872 0 139670 -2211.6872 -2211.6872 0.40680786 0.82519923 -0.015969682 0.41119403 -2211.6872 0 Loop time of 1.12125 on 1 procs for 480 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 = -2211.59242365 -2211.68721566 -2211.68721566 Force two-norm initial, final = 19.4292 0.000914517 Force max component initial, final = 18.6397 0.000785939 Final line search alpha, max atom move = 1 0.000785939 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70164 | 0.70164 | 0.70164 | 0.0 | 62.58 Neigh | 0.29025 | 0.29025 | 0.29025 | 0.0 | 25.89 Comm | 0.043503 | 0.043503 | 0.043503 | 0.0 | 3.88 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.08 Other | | 0.08482 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 220 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139670 -2210.8041 -2210.8041 4969.4572 -1208.571 73.835111 16043.108 -2210.8041 0 139700 -2210.863 -2210.863 -593.07462 -964.43166 -464.92967 -349.86252 -2210.863 0 139800 -2210.8686 -2210.8686 65.695537 -89.914472 169.08203 117.91905 -2210.8686 0 139900 -2210.8687 -2210.8687 -0.99484382 6.0529007 -11.381484 2.3440515 -2210.8687 0 140000 -2210.8687 -2210.8687 4.9133861 12.633608 0.31278776 1.7937626 -2210.8687 0 140100 -2210.8687 -2210.8687 0.0078185322 -0.15215734 -0.087831625 0.26344456 -2210.8687 0 140200 -2210.8687 -2210.8687 0.0074658228 0.027726236 -0.006003466 0.00067469862 -2210.8687 0 140300 -2210.8687 -2210.8687 0.012166327 -0.04929102 0.011343386 0.074446614 -2210.8687 0 140400 -2210.8687 -2210.8687 -0.006731386 -0.0043733293 -0.01388205 -0.0019387792 -2210.8687 0 140418 -2210.8687 -2210.8687 0.0056514501 0.0034727209 0.008136342 0.0053452875 -2210.8687 0 Loop time of 1.97859 on 1 procs for 748 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 = -2210.80412702 -2210.86869086 -2210.86869086 Force two-norm initial, final = 15.9296 1.14595e-05 Force max component initial, final = 15.2791 7.75132e-06 Final line search alpha, max atom move = 1 7.75132e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3775 | 1.3775 | 1.3775 | 0.0 | 69.62 Neigh | 0.35588 | 0.35588 | 0.35588 | 0.0 | 17.99 Comm | 0.083628 | 0.083628 | 0.083628 | 0.0 | 4.23 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.05 Other | | 0.1604 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 228 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140418 -2210.1853 -2210.1853 3890.988 -1017.2871 79.897282 12610.354 -2210.1853 0 140500 -2210.2252 -2210.2252 186.88894 21.073479 1.0765419 538.5168 -2210.2252 0 140600 -2210.2259 -2210.2259 -111.57812 -290.00286 -146.95475 102.22325 -2210.2259 0 140700 -2210.2259 -2210.2259 -9.8542579 8.454447 -105.06064 67.043419 -2210.2259 0 140800 -2210.2259 -2210.2259 -1.3507276 -3.7520184 -1.0599251 0.75976066 -2210.2259 0 140900 -2210.2259 -2210.2259 2.8437059 7.0147199 1.0330328 0.48336509 -2210.2259 0 141000 -2210.2259 -2210.2259 0.29002434 1.3606169 -1.3319482 0.84140433 -2210.2259 0 141100 -2210.2259 -2210.2259 -0.054642203 -0.63771228 0.46552537 0.0082602983 -2210.2259 0 141200 -2210.2259 -2210.2259 0.21086033 0.46701935 0.16564703 -8.5390214e-05 -2210.2259 0 141240 -2210.2259 -2210.2259 -0.038899543 -0.09135733 -0.070269023 0.044927726 -2210.2259 0 Loop time of 1.98836 on 1 procs for 822 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 = -2210.18531185 -2210.22590032 -2210.22590032 Force two-norm initial, final = 12.5252 0.000139494 Force max component initial, final = 12.0141 8.70645e-05 Final line search alpha, max atom move = 1 8.70645e-05 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4684 | 1.4684 | 1.4684 | 0.0 | 73.85 Neigh | 0.26801 | 0.26801 | 0.26801 | 0.0 | 13.48 Comm | 0.075765 | 0.075765 | 0.075765 | 0.0 | 3.81 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.05 Other | | 0.175 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59635 ave 59635 max 59635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59635 Ave neighs/atom = 514.095 Neighbor list builds = 194 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141240 -2209.727 -2209.727 2863.1164 -804.53013 49.318466 9344.5607 -2209.727 0 141300 -2209.7491 -2209.7491 -251.77759 -222.63017 -418.27286 -114.42973 -2209.7491 0 141400 -2209.7496 -2209.7496 -34.398937 6.4304567 -97.662194 -11.965074 -2209.7496 0 141500 -2209.7496 -2209.7496 -8.7422561 -25.842684 -6.3253597 5.9412761 -2209.7496 0 141600 -2209.7496 -2209.7496 -2.9529605 -2.4700032 -3.576533 -2.8123455 -2209.7496 0 141700 -2209.7496 -2209.7496 0.064605959 0.010522605 0.016105173 0.1671901 -2209.7496 0 141800 -2209.7496 -2209.7496 0.023801074 0.15409932 -0.0092746612 -0.073421436 -2209.7496 0 141900 -2209.7496 -2209.7496 0.0013432691 0.0013026823 0.00043310545 0.0022940194 -2209.7496 0 142000 -2209.7496 -2209.7496 -3.5109041e-08 -1.282259e-06 -1.4447025e-06 2.6216344e-06 -2209.7496 0 142011 -2209.7496 -2209.7496 4.4622173e-07 5.3702901e-07 4.974856e-07 3.0415057e-07 -2209.7496 0 Loop time of 1.81652 on 1 procs for 771 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 = -2209.72696293 -2209.74958526 -2209.74958526 Force two-norm initial, final = 9.28327 8.62083e-10 Force max component initial, final = 8.90524 5.119e-10 Final line search alpha, max atom move = 1 5.119e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3548 | 1.3548 | 1.3548 | 0.0 | 74.58 Neigh | 0.23807 | 0.23807 | 0.23807 | 0.0 | 13.11 Comm | 0.058426 | 0.058426 | 0.058426 | 0.0 | 3.22 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.05 Other | | 0.1642 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 200 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142011 -2209.4229 -2209.4229 1830.398 -637.2407 29.486701 6098.9481 -2209.4229 0 142100 -2209.4328 -2209.4328 -40.049481 -47.996411 -43.455167 -28.696866 -2209.4328 0 142200 -2209.4329 -2209.4329 -26.694374 -20.38074 -51.016496 -8.6858881 -2209.4329 0 142300 -2209.4329 -2209.4329 17.860566 11.829622 21.423545 20.328531 -2209.4329 0 142400 -2209.4329 -2209.4329 -0.30742588 -0.65272295 -0.58133806 0.31178337 -2209.4329 0 142500 -2209.4329 -2209.4329 -0.54687564 -1.6107133 1.633869 -1.6637826 -2209.4329 0 142600 -2209.4329 -2209.4329 -0.41149919 -0.12627564 -0.24051674 -0.86770519 -2209.4329 0 142700 -2209.4329 -2209.4329 -0.07785306 -0.3259877 0.07079476 0.021633762 -2209.4329 0 142728 -2209.4329 -2209.4329 -0.010555075 -0.7544608 0.20507047 0.51772511 -2209.4329 0 Loop time of 2.1374 on 1 procs for 717 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 = -2209.42287428 -2209.43293924 -2209.43293924 Force two-norm initial, final = 6.07537 0.00089607 Force max component initial, final = 5.81346 0.000719256 Final line search alpha, max atom move = 1 0.000719256 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4695 | 1.4695 | 1.4695 | 0.0 | 68.75 Neigh | 0.38714 | 0.38714 | 0.38714 | 0.0 | 18.11 Comm | 0.13838 | 0.13838 | 0.13838 | 0.0 | 6.47 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.04 Other | | 0.1413 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59664 ave 59664 max 59664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59664 Ave neighs/atom = 514.345 Neighbor list builds = 181 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142728 -2209.2688 -2209.2688 1020.2608 -177.4883 62.218777 3176.0518 -2209.2688 0 142800 -2209.2715 -2209.2715 20.258192 30.134616 16.296861 14.343098 -2209.2715 0 142900 -2209.2716 -2209.2716 7.2244428 4.7027049 28.884012 -11.913389 -2209.2716 0 143000 -2209.2716 -2209.2716 -4.4469417 0.73774569 -9.62044 -4.4581309 -2209.2716 0 143100 -2209.2716 -2209.2716 1.8529739 2.1428524 0.55070144 2.8653679 -2209.2716 0 143200 -2209.2716 -2209.2716 0.51405295 0.72535659 0.53566432 0.28113794 -2209.2716 0 143300 -2209.2716 -2209.2716 0.49783287 0.72178351 0.66719016 0.10452493 -2209.2716 0 143400 -2209.2716 -2209.2716 -0.014685422 -0.016792201 0.056612376 -0.083876441 -2209.2716 0 143500 -2209.2716 -2209.2716 0.0062808583 0.007383632 -0.026162127 0.03762107 -2209.2716 0 143547 -2209.2716 -2209.2716 -0.0042338199 -0.014795891 0.044246663 -0.042152231 -2209.2716 0 Loop time of 2.51251 on 1 procs for 819 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 = -2209.26878873 -2209.27160465 -2209.27160465 Force two-norm initial, final = 3.1532 6.3077e-05 Force max component initial, final = 3.02781 4.21845e-05 Final line search alpha, max atom move = 1 4.21845e-05 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8962 | 1.8962 | 1.8962 | 0.0 | 75.47 Neigh | 0.29595 | 0.29595 | 0.29595 | 0.0 | 11.78 Comm | 0.091444 | 0.091444 | 0.091444 | 0.0 | 3.64 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.04 Other | | 0.2278 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59644 ave 59644 max 59644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59644 Ave neighs/atom = 514.172 Neighbor list builds = 120 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143547 -2209.2625 -2209.2625 93.004985 13.294873 41.399468 224.32061 -2209.2625 0 143600 -2209.2627 -2209.2627 -7.4492097 -11.746561 -11.337353 0.73628415 -2209.2627 0 143700 -2209.2627 -2209.2627 -14.074901 -56.798637 0.6798299 13.894104 -2209.2627 0 143800 -2209.2627 -2209.2627 -4.1050559 -1.9880928 -9.2015714 -1.1255036 -2209.2627 0 143900 -2209.2627 -2209.2627 0.085404988 -1.2668412 0.06635769 1.4566985 -2209.2627 0 143937 -2209.2627 -2209.2627 0.17852287 0.2695275 0.082482847 0.18355825 -2209.2627 0 Loop time of 0.806613 on 1 procs for 390 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 = -2209.26253902 -2209.26271739 -2209.26271739 Force two-norm initial, final = 0.308752 0.00040712 Force max component initial, final = 0.213867 0.000256969 Final line search alpha, max atom move = 1 0.000256969 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54747 | 0.54747 | 0.54747 | 0.0 | 67.87 Neigh | 0.1704 | 0.1704 | 0.1704 | 0.0 | 21.12 Comm | 0.030303 | 0.030303 | 0.030303 | 0.0 | 3.76 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.05 Other | | 0.05792 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59656 ave 59656 max 59656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59656 Ave neighs/atom = 514.276 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 : 143937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143937 -2209.4032 -2209.4032 -817.48812 196.5258 5.1566451 -2654.1468 -2209.4032 0 144000 -2209.4053 -2209.4053 55.892836 230.49831 -73.296217 10.476418 -2209.4053 0 144100 -2209.4053 -2209.4053 7.2588124 -9.7565445 3.5360288 27.996953 -2209.4053 0 144200 -2209.4054 -2209.4054 -0.074748957 7.4099089 4.7158245 -12.34998 -2209.4054 0 144300 -2209.4054 -2209.4054 4.3837957 3.8692969 9.8565215 -0.57443125 -2209.4054 0 144400 -2209.4054 -2209.4054 0.45768442 0.28394925 0.96383708 0.12526694 -2209.4054 0 144500 -2209.4054 -2209.4054 0.49209559 1.2165992 0.43797451 -0.17828697 -2209.4054 0 144600 -2209.4054 -2209.4054 -0.11894525 -0.3029823 -0.28327028 0.22941683 -2209.4054 0 144700 -2209.4054 -2209.4054 -0.024347913 -0.11450845 0.094938155 -0.05347344 -2209.4054 0 144726 -2209.4054 -2209.4054 0.10521629 0.11830384 0.11305596 0.084289054 -2209.4054 0 Loop time of 2.3573 on 1 procs for 789 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 = -2209.40318497 -2209.40535554 -2209.40535554 Force two-norm initial, final = 2.64345 0.000188017 Force max component initial, final = 2.53048 0.000112784 Final line search alpha, max atom move = 1 0.000112784 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8192 | 1.8192 | 1.8192 | 0.0 | 77.17 Neigh | 0.26711 | 0.26711 | 0.26711 | 0.0 | 11.33 Comm | 0.11274 | 0.11274 | 0.11274 | 0.0 | 4.78 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.04 Other | | 0.1571 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59628 ave 59628 max 59628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59628 Ave neighs/atom = 514.034 Neighbor list builds = 189 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144726 -2209.6933 -2209.6933 -1676.3461 486.27697 -66.027172 -5449.2882 -2209.6933 0 144800 -2209.7018 -2209.7018 -14.771715 -13.610794 -35.58389 4.8795388 -2209.7018 0 144900 -2209.702 -2209.702 -11.486389 -30.984064 6.7944615 -10.269565 -2209.702 0 145000 -2209.702 -2209.702 2.1908693 -0.58291675 0.55839544 6.5971292 -2209.702 0 145100 -2209.702 -2209.702 -0.52881599 -6.9026369 0.36673947 4.9494495 -2209.702 0 145185 -2209.702 -2209.702 -0.46242478 -1.1084243 -0.31148055 0.032630516 -2209.702 0 Loop time of 1.39891 on 1 procs for 459 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 = -2209.69333475 -2209.70196514 -2209.70196514 Force two-norm initial, final = 5.41891 0.00117666 Force max component initial, final = 5.19505 0.00105656 Final line search alpha, max atom move = 1 0.00105656 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0099 | 1.0099 | 1.0099 | 0.0 | 72.19 Neigh | 0.1743 | 0.1743 | 0.1743 | 0.0 | 12.46 Comm | 0.070071 | 0.070071 | 0.070071 | 0.0 | 5.01 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.04 Other | | 0.144 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59628 ave 59628 max 59628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59628 Ave neighs/atom = 514.034 Neighbor list builds = 132 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145185 -2210.1377 -2210.1377 -2558.1233 662.15137 -94.018659 -8242.5025 -2210.1377 0 145200 -2210.1541 -2210.1541 1699.6664 1962.0974 516.84825 2620.0537 -2210.1541 0 145300 -2210.1573 -2210.1573 -46.099399 58.583502 2.9682976 -199.85 -2210.1573 0 145400 -2210.1574 -2210.1574 -0.13050742 -2.9405542 8.7503415 -6.2013096 -2210.1574 0 145500 -2210.1574 -2210.1574 -3.6100345 2.3600977 -6.2836536 -6.9065475 -2210.1574 0 145600 -2210.1574 -2210.1574 -0.58755701 0.42800692 0.22551004 -2.416188 -2210.1574 0 145700 -2210.1574 -2210.1574 -0.14496585 -0.60454742 -0.26369933 0.4333492 -2210.1574 0 145800 -2210.1574 -2210.1574 -0.013173527 -0.0060069791 0.018262271 -0.051775873 -2210.1574 0 145900 -2210.1574 -2210.1574 0.010405016 0.13930992 0.014602006 -0.12269688 -2210.1574 0 146000 -2210.1574 -2210.1574 6.1417006e-05 -5.2164533e-05 -4.4009604e-05 0.00028042516 -2210.1574 0 146100 -2210.1574 -2210.1574 1.028354e-05 1.332021e-05 4.1768951e-06 1.3353514e-05 -2210.1574 0 146200 -2210.1574 -2210.1574 2.8378543e-07 3.074885e-08 -1.055778e-07 9.2618523e-07 -2210.1574 0 146248 -2210.1574 -2210.1574 -3.9399819e-08 -4.5755416e-08 -3.0067373e-08 -4.2376669e-08 -2210.1574 0 Loop time of 2.20638 on 1 procs for 1063 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 = -2210.13771459 -2210.15739202 -2210.15739202 Force two-norm initial, final = 8.18443 9.65372e-11 Force max component initial, final = 7.85688 4.3605e-11 Final line search alpha, max atom move = 1 4.3605e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6593 | 1.6593 | 1.6593 | 0.0 | 75.20 Neigh | 0.20857 | 0.20857 | 0.20857 | 0.0 | 9.45 Comm | 0.06756 | 0.06756 | 0.06756 | 0.0 | 3.06 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.05 Other | | 0.2696 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59608 ave 59608 max 59608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59608 Ave neighs/atom = 513.862 Neighbor list builds = 194 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146248 -2210.7426 -2210.7426 -3401.0372 854.96253 -88.188603 -10969.886 -2210.7426 0 146300 -2210.7764 -2210.7764 666.22229 91.511885 984.50925 922.64573 -2210.7764 0 146400 -2210.778 -2210.778 -29.39132 -21.130538 -39.699808 -27.343613 -2210.778 0 146500 -2210.778 -2210.778 -27.392159 -22.13426 -30.869533 -29.172684 -2210.778 0 146600 -2210.778 -2210.778 -7.6474643 -3.2625439 -11.792516 -7.8873333 -2210.778 0 146700 -2210.778 -2210.778 0.40490109 0.11027872 0.63249164 0.47193291 -2210.778 0 146800 -2210.778 -2210.778 0.025854695 0.049637424 -0.094157914 0.12208458 -2210.778 0 146900 -2210.778 -2210.778 0.018703757 0.069209273 0.0037505465 -0.016848549 -2210.778 0 147000 -2210.778 -2210.778 -9.0055203e-05 -0.0049206585 0.0044666909 0.00018380201 -2210.778 0 147100 -2210.778 -2210.778 5.5223921e-08 -7.2620516e-07 -7.7196099e-07 1.6638379e-06 -2210.778 0 147200 -2210.778 -2210.778 -7.9254199e-07 -6.425248e-07 -9.9554425e-07 -7.395569e-07 -2210.778 0 147227 -2210.778 -2210.778 1.0085053e-07 9.1295614e-08 1.7689713e-07 3.4358836e-08 -2210.778 0 Loop time of 2.30835 on 1 procs for 979 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.74263066 -2210.77804668 -2210.77804668 Force two-norm initial, final = 10.8897 3.58624e-10 Force max component initial, final = 10.4545 1.68544e-10 Final line search alpha, max atom move = 1 1.68544e-10 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7039 | 1.7039 | 1.7039 | 0.0 | 73.81 Neigh | 0.33408 | 0.33408 | 0.33408 | 0.0 | 14.47 Comm | 0.092207 | 0.092207 | 0.092207 | 0.0 | 3.99 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.05 Other | | 0.1768 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59591 ave 59591 max 59591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59591 Ave neighs/atom = 513.716 Neighbor list builds = 244 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147227 -2211.517 -2211.517 -4269.4244 967.47069 -131.35183 -13644.392 -2211.517 0 147300 -2211.5719 -2211.5719 -584.0227 -915.56616 -786.07163 -50.430303 -2211.5719 0 147400 -2211.5729 -2211.5729 42.208784 159.05982 -30.192554 -2.2409099 -2211.5729 0 147500 -2211.5729 -2211.5729 -7.2162635 -9.6418056 -24.545529 12.538544 -2211.5729 0 147600 -2211.5729 -2211.5729 -2.0922518 -0.98495305 -1.7255549 -3.5662474 -2211.5729 0 147700 -2211.5729 -2211.5729 3.2657273 6.6168841 3.0310818 0.14921592 -2211.5729 0 147800 -2211.5729 -2211.5729 -0.37047275 -0.64803924 -0.24772332 -0.21565569 -2211.5729 0 147900 -2211.5729 -2211.5729 -0.099410597 -0.27083691 -0.11475641 0.087361531 -2211.5729 0 148000 -2211.5729 -2211.5729 0.0059546138 0.012035914 0.0013965413 0.0044313857 -2211.5729 0 148100 -2211.5729 -2211.5729 2.7382264e-05 3.1441274e-05 1.9092255e-05 3.1613262e-05 -2211.5729 0 148200 -2211.5729 -2211.5729 1.0741642e-06 2.3075612e-06 -5.7931583e-08 9.7286309e-07 -2211.5729 0 148245 -2211.5729 -2211.5729 -4.2509518e-07 -9.2505939e-07 3.0797869e-07 -6.5820485e-07 -2211.5729 0 Loop time of 2.27853 on 1 procs for 1018 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 = -2211.51698178 -2211.57289454 -2211.57289454 Force two-norm initial, final = 13.5409 1.14824e-09 Force max component initial, final = 12.9997 8.81016e-10 Final line search alpha, max atom move = 1 8.81016e-10 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6293 | 1.6293 | 1.6293 | 0.0 | 71.51 Neigh | 0.36758 | 0.36758 | 0.36758 | 0.0 | 16.13 Comm | 0.093379 | 0.093379 | 0.093379 | 0.0 | 4.10 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0020123 | 0.0020123 | 0.0020123 | 0.0 | 0.09 Other | | 0.186 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59627 ave 59627 max 59627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59627 Ave neighs/atom = 514.026 Neighbor list builds = 254 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 : 148245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148245 -2212.4698 -2212.4698 -5160.969 941.64743 -117.74549 -16306.809 -2212.4698 0 148300 -2212.5467 -2212.5467 209.98571 79.735221 84.496915 465.72498 -2212.5467 0 148400 -2212.5511 -2212.5511 77.326264 193.87952 -472.82532 510.92458 -2212.5511 0 148500 -2212.5512 -2212.5512 44.830381 56.210114 39.042253 39.238775 -2212.5512 0 148600 -2212.5512 -2212.5512 -3.7180256 4.1055152 -7.921257 -7.3383351 -2212.5512 0 148700 -2212.5512 -2212.5512 -0.40383999 0.47658307 -0.49657943 -1.1915236 -2212.5512 0 148800 -2212.5512 -2212.5512 -5.2171143 -5.7922125 5.703517 -15.562647 -2212.5512 0 148900 -2212.5512 -2212.5512 1.0658403 1.4412806 1.209671 0.54656926 -2212.5512 0 149000 -2212.5512 -2212.5512 -0.00055522169 -0.0030938411 0.046566166 -0.04513799 -2212.5512 0 149100 -2212.5512 -2212.5512 6.7037459e-05 0.00013534596 9.9193045e-05 -3.3426633e-05 -2212.5512 0 149163 -2212.5512 -2212.5512 -7.6286439e-07 -8.4562507e-07 -1.3073991e-06 -1.3556894e-07 -2212.5512 0 Loop time of 1.77004 on 1 procs for 918 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 = -2212.46976859 -2212.55116334 -2212.55116334 Force two-norm initial, final = 16.1718 1.4978e-09 Force max component initial, final = 15.531 1.24473e-09 Final line search alpha, max atom move = 1 1.24473e-09 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.308 | 1.308 | 1.308 | 0.0 | 73.90 Neigh | 0.22232 | 0.22232 | 0.22232 | 0.0 | 12.56 Comm | 0.061459 | 0.061459 | 0.061459 | 0.0 | 3.47 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.05 Other | | 0.1771 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 202 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149163 -2213.61 -2213.61 -5964.8214 899.72582 15.476935 -18809.667 -2213.61 0 149200 -2213.7129 -2213.7129 -400.87449 -779.15528 -698.42414 274.95594 -2213.7129 0 149300 -2213.721 -2213.721 240.13417 228.14364 128.46134 363.79754 -2213.721 0 149400 -2213.7212 -2213.7212 -5.0992415 2.4878419 7.4243959 -25.209962 -2213.7212 0 149500 -2213.7212 -2213.7212 8.7696916 40.228061 -16.126918 2.2079316 -2213.7212 0 149600 -2213.7212 -2213.7212 2.1173799 1.2164075 0.06403751 5.0716946 -2213.7212 0 149700 -2213.7212 -2213.7212 0.65866816 1.7131145 -0.85762185 1.1205119 -2213.7212 0 149800 -2213.7212 -2213.7212 -0.69990687 -0.80548801 0.35643619 -1.6506688 -2213.7212 0 149900 -2213.7212 -2213.7212 -0.43840391 -0.27559493 -0.63976546 -0.39985135 -2213.7212 0 149921 -2213.7212 -2213.7212 0.31706704 0.035774043 0.30147495 0.61395213 -2213.7212 0 Loop time of 2.2625 on 1 procs for 758 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 = -2213.61004796 -2213.7211671 -2213.7211671 Force two-norm initial, final = 18.6531 0.000656573 Force max component initial, final = 17.9073 0.000584501 Final line search alpha, max atom move = 1 0.000584501 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4345 | 1.4345 | 1.4345 | 0.0 | 63.40 Neigh | 0.45761 | 0.45761 | 0.45761 | 0.0 | 20.23 Comm | 0.11744 | 0.11744 | 0.11744 | 0.0 | 5.19 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.04 Other | | 0.2519 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 238 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149921 -2214.9435 -2214.9435 -6839.8801 634.58235 48.60383 -21202.826 -2214.9435 0 150000 -2215.0859 -2215.0859 738.51244 1199.9944 437.34956 578.19333 -2215.0859 0 150100 -2215.0877 -2215.0877 -117.55523 195.297 -217.41272 -330.54997 -2215.0877 0 150200 -2215.0877 -2215.0877 -4.551145 -9.9568872 -0.026245981 -3.6703019 -2215.0877 0 150300 -2215.0878 -2215.0878 6.1419583 -4.988736 17.41852 5.9960911 -2215.0878 0 150400 -2215.0878 -2215.0878 -0.39192816 0.50670492 0.033365666 -1.7158551 -2215.0878 0 150500 -2215.0878 -2215.0878 -0.019111733 -0.10043513 0.096706947 -0.053607011 -2215.0878 0 150600 -2215.0878 -2215.0878 -0.0067260607 -0.034794694 0.053548376 -0.038931864 -2215.0878 0 150700 -2215.0878 -2215.0878 7.7755735e-05 -0.0014136838 0.0014779129 0.00016903815 -2215.0878 0 150800 -2215.0878 -2215.0878 1.0360843e-06 1.0480451e-05 -8.3111387e-06 9.3894095e-07 -2215.0878 0 150900 -2215.0878 -2215.0878 3.2748529e-08 -2.9242446e-07 6.179527e-07 -2.2728265e-07 -2215.0878 0 150933 -2215.0878 -2215.0878 3.6875771e-09 7.8771706e-08 -2.7469454e-08 -4.0239521e-08 -2215.0878 0 Loop time of 2.64797 on 1 procs for 1012 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 = -2214.94348626 -2215.08775242 -2215.08775242 Force two-norm initial, final = 21.0206 1.00061e-10 Force max component initial, final = 20.1759 7.49103e-11 Final line search alpha, max atom move = 1 7.49103e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8846 | 1.8846 | 1.8846 | 0.0 | 71.17 Neigh | 0.37552 | 0.37552 | 0.37552 | 0.0 | 14.18 Comm | 0.11564 | 0.11564 | 0.11564 | 0.0 | 4.37 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.04 Other | | 0.2708 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 226 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150933 -2216.4654 -2216.4654 -7680.1583 175.25048 147.15531 -23362.881 -2216.4654 0 151000 -2216.6391 -2216.6391 -270.62862 -889.52618 209.82815 -132.18783 -2216.6391 0 151100 -2216.6434 -2216.6434 -282.8119 -193.58642 -334.52384 -320.32545 -2216.6434 0 151200 -2216.6435 -2216.6435 16.062503 -33.034961 53.425671 27.7968 -2216.6435 0 151300 -2216.6435 -2216.6435 13.143867 -3.8305024 28.163277 15.098825 -2216.6435 0 151400 -2216.6435 -2216.6435 1.5772439 -0.019581022 1.0380729 3.7132398 -2216.6435 0 151500 -2216.6435 -2216.6435 0.15515814 -0.19985345 0.40702909 0.25829879 -2216.6435 0 151600 -2216.6435 -2216.6435 0.099519616 -0.069650274 0.28652106 0.081688064 -2216.6435 0 151700 -2216.6435 -2216.6435 -0.09729487 -0.26481198 -0.13540238 0.10832975 -2216.6435 0 151800 -2216.6435 -2216.6435 -0.00016578333 -0.00017783957 0.00031482269 -0.0006343331 -2216.6435 0 151900 -2216.6435 -2216.6435 -7.5393055e-05 -3.0890866e-05 -9.2389539e-05 -0.00010289876 -2216.6435 0 151975 -2216.6435 -2216.6435 1.1196247e-06 8.7084344e-06 -5.875578e-06 5.2601784e-07 -2216.6435 0 Loop time of 2.20122 on 1 procs for 1042 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.46536288 -2216.64353774 -2216.64353774 Force two-norm initial, final = 23.1578 1.05062e-08 Force max component initial, final = 22.2193 8.27652e-09 Final line search alpha, max atom move = 1 8.27652e-09 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6054 | 1.6054 | 1.6054 | 0.0 | 72.93 Neigh | 0.31786 | 0.31786 | 0.31786 | 0.0 | 14.44 Comm | 0.088949 | 0.088949 | 0.088949 | 0.0 | 4.04 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.01 Modify | 0.0012617 | 0.0012617 | 0.0012617 | 0.0 | 0.06 Other | | 0.1874 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7910 ave 7910 max 7910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59866 ave 59866 max 59866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59866 Ave neighs/atom = 516.086 Neighbor list builds = 254 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151975 -2218.1533 -2218.1533 -8319.5705 -434.6886 304.09563 -24828.118 -2218.1533 0 152000 -2218.3352 -2218.3352 -5795.3859 -3358.6974 -8402.7874 -5624.6729 -2218.3352 0 152100 -2218.3591 -2218.3591 60.090885 76.814196 76.847734 26.610726 -2218.3591 0 152200 -2218.3597 -2218.3597 -4.5275164 -7.7106484 -2.8142642 -3.0576364 -2218.3597 0 152300 -2218.3597 -2218.3597 -4.1139346 -6.9370735 -2.7189341 -2.6857961 -2218.3597 0 152400 -2218.3597 -2218.3597 -3.6806057 -4.5145187 0.30196347 -6.829262 -2218.3597 0 152500 -2218.3597 -2218.3597 0.53085739 0.58042121 0.74548317 0.2666678 -2218.3597 0 152600 -2218.3597 -2218.3597 0.13394732 0.11189238 0.30847124 -0.01852168 -2218.3597 0 152690 -2218.3597 -2218.3597 0.0066419883 -0.0041879952 -0.0083079192 0.032421879 -2218.3597 0 Loop time of 2.19906 on 1 procs for 715 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 = -2218.15325524 -2218.35971226 -2218.35971226 Force two-norm initial, final = 24.6319 6.68577e-05 Force max component initial, final = 23.599 3.08184e-05 Final line search alpha, max atom move = 1 3.08184e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4623 | 1.4623 | 1.4623 | 0.0 | 66.50 Neigh | 0.41921 | 0.41921 | 0.41921 | 0.0 | 19.06 Comm | 0.083253 | 0.083253 | 0.083253 | 0.0 | 3.79 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.04 Other | | 0.2332 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7919 ave 7919 max 7919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59862 ave 59862 max 59862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59862 Ave neighs/atom = 516.052 Neighbor list builds = 213 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152690 -2219.9505 -2219.9505 -8617.5862 -1292.776 740.64048 -25300.623 -2219.9505 0 152700 -2220.1219 -2220.1219 -4367.2045 -4428.751 -11296.518 2623.6554 -2220.1219 0 152800 -2220.1698 -2220.1698 -56.450082 102.89684 -291.01183 18.764748 -2220.1698 0 152900 -2220.1702 -2220.1702 -7.0233033 -5.9836279 -4.672229 -10.414053 -2220.1702 0 153000 -2220.1702 -2220.1702 -135.81733 -173.20913 -48.074576 -186.16827 -2220.1702 0 153100 -2220.1702 -2220.1702 -0.81693817 -0.73224003 -0.95972432 -0.75885015 -2220.1702 0 153200 -2220.1702 -2220.1702 1.7455281 0.54347418 2.9310842 1.7620258 -2220.1702 0 153300 -2220.1702 -2220.1702 0.25660809 0.45523455 0.1708703 0.14371943 -2220.1702 0 153400 -2220.1702 -2220.1702 -0.47962582 -0.3277661 -0.52982337 -0.581288 -2220.1702 0 153403 -2220.1702 -2220.1702 0.0048277021 -0.048672297 0.15040545 -0.087250047 -2220.1702 0 Loop time of 1.93385 on 1 procs for 713 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 = -2219.95049469 -2220.17023179 -2220.17023179 Force two-norm initial, final = 25.1578 0.000182567 Force max component initial, final = 24.0332 0.000142788 Final line search alpha, max atom move = 1 0.000142788 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4163 | 1.4163 | 1.4163 | 0.0 | 73.24 Neigh | 0.26401 | 0.26401 | 0.26401 | 0.0 | 13.65 Comm | 0.086765 | 0.086765 | 0.086765 | 0.0 | 4.49 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.04 Other | | 0.1657 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7918 ave 7918 max 7918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 220 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153403 -2221.7483 -2221.7483 -8487.9016 -2404.3479 1357.402 -24416.759 -2221.7483 0 153500 -2221.9533 -2221.9533 -41.83795 275.23479 -253.63318 -147.11546 -2221.9533 0 153600 -2221.9543 -2221.9543 -22.635014 -114.29376 -13.856895 60.245611 -2221.9543 0 153700 -2221.9543 -2221.9543 -7.0541248 -6.0075226 -16.314471 1.1596193 -2221.9543 0 153800 -2221.9543 -2221.9543 0.10747274 4.3903919 -3.7497078 -0.31826582 -2221.9543 0 153900 -2221.9543 -2221.9543 -7.3959198 12.031853 -14.826179 -19.393433 -2221.9543 0 153985 -2221.9543 -2221.9543 0.076777983 0.085073644 0.092982901 0.052277403 -2221.9543 0 Loop time of 1.95355 on 1 procs for 582 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 = -2221.74828102 -2221.95433694 -2221.95433694 Force two-norm initial, final = 24.3939 0.000150704 Force max component initial, final = 23.1793 8.82193e-05 Final line search alpha, max atom move = 1 8.82193e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1566 | 1.1566 | 1.1566 | 0.0 | 59.21 Neigh | 0.61687 | 0.61687 | 0.61687 | 0.0 | 31.58 Comm | 0.049694 | 0.049694 | 0.049694 | 0.0 | 2.54 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.03 Other | | 0.1296 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 298 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153985 -2223.3723 -2223.3723 -7544.3726 -3664.2576 2268.0583 -21236.918 -2223.3723 0 154000 -2223.5069 -2223.5069 -3632.6327 -3204.1756 -6867.0047 -826.71792 -2223.5069 0 154100 -2223.53 -2223.53 430.99382 387.16719 567.0953 338.71898 -2223.53 0 154200 -2223.5304 -2223.5304 -51.77658 -38.546308 16.503196 -133.28663 -2223.5304 0 154300 -2223.5305 -2223.5305 -4.4950747 -7.4585891 -0.28333789 -5.7432972 -2223.5305 0 154400 -2223.5305 -2223.5305 -8.8926012 -15.32005 -4.1051373 -7.2526162 -2223.5305 0 154500 -2223.5305 -2223.5305 7.2074182 3.681728 10.204311 7.7362155 -2223.5305 0 154600 -2223.5305 -2223.5305 0.31368073 -0.14516915 1.1167443 -0.030532949 -2223.5305 0 154688 -2223.5305 -2223.5305 0.092612242 0.16635202 0.10992151 0.0015631934 -2223.5305 0 Loop time of 1.74241 on 1 procs for 703 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 = -2223.37225306 -2223.53047135 -2223.53047135 Force two-norm initial, final = 21.5114 0.000209755 Force max component initial, final = 20.1491 0.000157748 Final line search alpha, max atom move = 1 0.000157748 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0697 | 1.0697 | 1.0697 | 0.0 | 61.39 Neigh | 0.43843 | 0.43843 | 0.43843 | 0.0 | 25.16 Comm | 0.07857 | 0.07857 | 0.07857 | 0.0 | 4.51 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.04 Other | | 0.1548 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7916 ave 7916 max 7916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60007 ave 60007 max 60007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60007 Ave neighs/atom = 517.302 Neighbor list builds = 290 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154688 -2224.6048 -2224.6048 -5743.3258 -4980.4306 3471.0209 -15720.568 -2224.6048 0 154700 -2224.6744 -2224.6744 -293.39572 1208.2323 -1597.8917 -490.52774 -2224.6744 0 154800 -2224.6908 -2224.6908 -85.487621 6.3634211 -82.556631 -180.26965 -2224.6908 0 154900 -2224.6911 -2224.6911 -28.070684 -40.83608 -14.816174 -28.559797 -2224.6911 0 155000 -2224.6911 -2224.6911 -0.20751727 -4.477621 4.1745147 -0.31944546 -2224.6911 0 155100 -2224.6911 -2224.6911 -1.3706003 -1.5351677 -2.2769699 -0.29966329 -2224.6911 0 155200 -2224.6911 -2224.6911 0.25248904 0.079846643 0.38752841 0.29009206 -2224.6911 0 155273 -2224.6911 -2224.6911 -0.22729785 -0.25077455 -0.27748004 -0.15363897 -2224.6911 0 Loop time of 2.01353 on 1 procs for 585 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 = -2224.60478477 -2224.69111899 -2224.69111899 Force two-norm initial, final = 16.6729 0.000424132 Force max component initial, final = 14.908 0.000263006 Final line search alpha, max atom move = 1 0.000263006 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.28 | 1.28 | 1.28 | 0.0 | 63.57 Neigh | 0.45747 | 0.45747 | 0.45747 | 0.0 | 22.72 Comm | 0.086734 | 0.086734 | 0.086734 | 0.0 | 4.31 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.03 Other | | 0.1886 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60086 ave 60086 max 60086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60086 Ave neighs/atom = 517.983 Neighbor list builds = 253 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155273 -2225.2563 -2225.2563 -3055.1438 -5809.3356 4766.9845 -8123.0803 -2225.2563 0 155300 -2225.2785 -2225.2785 71.903888 -539.48172 409.78723 345.40615 -2225.2785 0 155400 -2225.2808 -2225.2808 -8.6336966 -17.489812 -104.40744 95.996162 -2225.2808 0 155500 -2225.281 -2225.281 -10.54872 -41.58168 -3.2776963 13.213216 -2225.281 0 155600 -2225.281 -2225.281 -30.219347 3.1715036 -38.8404 -54.989146 -2225.281 0 155700 -2225.281 -2225.281 -5.3196663 -8.0329903 -6.9753384 -0.95067018 -2225.281 0 155800 -2225.281 -2225.281 -0.25772859 0.004908875 -0.39833949 -0.37975517 -2225.281 0 155900 -2225.281 -2225.281 0.2881168 0.61635812 0.31771112 -0.069718859 -2225.281 0 155958 -2225.281 -2225.281 0.3840169 0.55259134 0.12692387 0.47253549 -2225.281 0 Loop time of 1.57808 on 1 procs for 685 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 = -2225.25627277 -2225.28098958 -2225.28098958 Force two-norm initial, final = 10.7952 0.000786591 Force max component initial, final = 7.70057 0.000523851 Final line search alpha, max atom move = 1 0.000523851 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.045 | 1.045 | 1.045 | 0.0 | 66.22 Neigh | 0.36872 | 0.36872 | 0.36872 | 0.0 | 23.37 Comm | 0.052585 | 0.052585 | 0.052585 | 0.0 | 3.33 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.05 Other | | 0.1109 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60142 ave 60142 max 60142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60142 Ave neighs/atom = 518.466 Neighbor list builds = 240 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 : 155958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155958 -2225.2825 -2225.2825 -82.892371 -6022.9072 5786.3713 -12.141188 -2225.2825 0 156000 -2225.2853 -2225.2853 -46.915637 -103.44712 -21.408387 -15.8914 -2225.2853 0 156100 -2225.2854 -2225.2854 120.50232 128.07655 236.24283 -2.8124365 -2225.2854 0 156200 -2225.2854 -2225.2854 4.3583722 16.824572 -7.9648341 4.2153786 -2225.2854 0 156300 -2225.2854 -2225.2854 -1.2089928 0.90443237 -9.5042686 4.9728579 -2225.2854 0 156400 -2225.2854 -2225.2854 -0.8323106 -2.8926148 -0.29657331 0.69225629 -2225.2854 0 156500 -2225.2854 -2225.2854 1.0438142 1.1915414 1.1734257 0.76647567 -2225.2854 0 156600 -2225.2854 -2225.2854 -0.23349742 -0.18199586 -0.10179404 -0.41670235 -2225.2854 0 156609 -2225.2854 -2225.2854 0.10288829 -0.12189589 0.14959514 0.28096563 -2225.2854 0 Loop time of 2.00692 on 1 procs for 651 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 = -2225.28251475 -2225.28542949 -2225.28542949 Force two-norm initial, final = 7.94451 0.000434149 Force max component initial, final = 5.70864 0.000266304 Final line search alpha, max atom move = 1 0.000266304 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3649 | 1.3649 | 1.3649 | 0.0 | 68.01 Neigh | 0.38439 | 0.38439 | 0.38439 | 0.0 | 19.15 Comm | 0.11092 | 0.11092 | 0.11092 | 0.0 | 5.53 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.04 Other | | 0.1458 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 226 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156609 -2224.6965 -2224.6965 3189.1236 638.32945 502.4438 8426.5977 -2224.6965 0 156700 -2224.7178 -2224.7178 -160.01308 54.869393 -119.35355 -415.5551 -2224.7178 0 156800 -2224.718 -2224.718 23.449517 60.160374 9.1887784 0.99939817 -2224.718 0 156900 -2224.718 -2224.718 -9.068768 -8.9765031 4.38798 -22.617781 -2224.718 0 157000 -2224.718 -2224.718 3.2334044 24.176414 -8.9645608 -5.5116405 -2224.718 0 157100 -2224.718 -2224.718 -0.13364907 -0.39214237 -0.21170979 0.20290495 -2224.718 0 157183 -2224.718 -2224.718 0.16508955 0.23889162 0.1815161 0.074860924 -2224.718 0 Loop time of 1.53169 on 1 procs for 574 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 = -2224.69651283 -2224.71803873 -2224.71803873 Force two-norm initial, final = 8.42129 0.000300171 Force max component initial, final = 7.98688 0.000226468 Final line search alpha, max atom move = 1 0.000226468 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0805 | 1.0805 | 1.0805 | 0.0 | 70.54 Neigh | 0.25748 | 0.25748 | 0.25748 | 0.0 | 16.81 Comm | 0.048852 | 0.048852 | 0.048852 | 0.0 | 3.19 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.05 Other | | 0.1441 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 200 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157183 -2224.1329 -2224.1329 3071.4626 -5165.7614 5913.8842 8466.265 -2224.1329 0 157200 -2224.1526 -2224.1526 -1316.6704 352.56081 -1465.6995 -2836.8724 -2224.1526 0 157300 -2224.1562 -2224.1562 -203.48647 -132.38159 -405.11885 -72.958971 -2224.1562 0 157400 -2224.1563 -2224.1563 -31.783771 -20.491563 -29.999862 -44.859886 -2224.1563 0 157500 -2224.1563 -2224.1563 -1.0059579 -0.093981575 0.27147376 -3.1953658 -2224.1563 0 157600 -2224.1563 -2224.1563 0.45132528 0.24900587 0.29056609 0.81440388 -2224.1563 0 157700 -2224.1563 -2224.1563 0.12777199 0.22344072 0.015899581 0.14397568 -2224.1563 0 157800 -2224.1563 -2224.1563 -0.026977719 -0.15578612 -0.075505621 0.15035859 -2224.1563 0 157900 -2224.1563 -2224.1563 -0.0054908681 -0.02515192 -0.006809248 0.015488564 -2224.1563 0 158000 -2224.1563 -2224.1563 -1.014542e-06 1.9753394e-06 -6.5924657e-06 1.5735004e-06 -2224.1563 0 158100 -2224.1563 -2224.1563 -2.1871324e-08 -5.4551891e-08 -1.0386116e-08 -6.7596619e-10 -2224.1563 0 158105 -2224.1563 -2224.1563 7.4942586e-08 4.5581637e-08 1.2110894e-07 5.8137183e-08 -2224.1563 0 Loop time of 2.16903 on 1 procs for 922 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 = -2224.13288241 -2224.15627254 -2224.15627254 Force two-norm initial, final = 11.2541 1.82247e-10 Force max component initial, final = 8.02581 1.14806e-10 Final line search alpha, max atom move = 1 1.14806e-10 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6403 | 1.6403 | 1.6403 | 0.0 | 75.62 Neigh | 0.23879 | 0.23879 | 0.23879 | 0.0 | 11.01 Comm | 0.070917 | 0.070917 | 0.070917 | 0.0 | 3.27 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.01 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.05 Other | | 0.2177 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60046 ave 60046 max 60046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60046 Ave neighs/atom = 517.638 Neighbor list builds = 140 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158105 -2223.3317 -2223.3317 4287.1529 -4617.8221 5608.3597 11870.921 -2223.3317 0 158200 -2223.3741 -2223.3741 -6.023914 -66.459463 -30.223223 78.610944 -2223.3741 0 158300 -2223.3744 -2223.3744 -18.944605 -18.923901 -34.059107 -3.8508064 -2223.3744 0 158400 -2223.3744 -2223.3744 -4.7697818 0.22590259 -0.82773036 -13.707518 -2223.3744 0 158500 -2223.3744 -2223.3744 5.5963683 6.1590483 3.9872029 6.6428538 -2223.3744 0 158600 -2223.3744 -2223.3744 -0.046392599 -0.2822319 -0.61439357 0.75744767 -2223.3744 0 158700 -2223.3744 -2223.3744 0.012127727 -0.0017438237 -0.012765577 0.050892581 -2223.3744 0 158800 -2223.3744 -2223.3744 0.010649789 0.0066234461 0.007360537 0.017965385 -2223.3744 0 158813 -2223.3744 -2223.3744 -9.5853588e-06 0.0020639493 -0.0010418922 -0.0010508132 -2223.3744 0 Loop time of 2.10214 on 1 procs for 708 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 = -2223.33174497 -2223.37438099 -2223.37438099 Force two-norm initial, final = 13.6838 2.49321e-06 Force max component initial, final = 11.2552 1.95774e-06 Final line search alpha, max atom move = 1 1.95774e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.463 | 1.463 | 1.463 | 0.0 | 69.60 Neigh | 0.36442 | 0.36442 | 0.36442 | 0.0 | 17.34 Comm | 0.051036 | 0.051036 | 0.051036 | 0.0 | 2.43 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.03 Other | | 0.2228 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59966 ave 59966 max 59966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59966 Ave neighs/atom = 516.948 Neighbor list builds = 220 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158813 -2222.4895 -2222.4895 4726.2208 -3792.2915 4998.6229 12972.331 -2222.4895 0 158900 -2222.5373 -2222.5373 -4.2700623 -90.783368 4.8347629 73.138418 -2222.5373 0 159000 -2222.5382 -2222.5382 6.8188873 -2.298764 17.295824 5.4596014 -2222.5382 0 159100 -2222.5382 -2222.5382 -1.3962273 9.5972356 -3.976444 -9.8094734 -2222.5382 0 159200 -2222.5382 -2222.5382 -0.40761212 -2.2947362 0.73327106 0.33862882 -2222.5382 0 159300 -2222.5382 -2222.5382 -0.54669651 -5.3324782 -2.2905083 5.982897 -2222.5382 0 159400 -2222.5382 -2222.5382 -0.11315858 0.0049999458 -0.20059864 -0.14387705 -2222.5382 0 159500 -2222.5382 -2222.5382 -0.00015036006 0.0017062004 -0.0043866702 0.0022293896 -2222.5382 0 159600 -2222.5382 -2222.5382 -8.8641021e-05 -5.9923652e-05 -7.721928e-05 -0.00012878013 -2222.5382 0 159700 -2222.5382 -2222.5382 -2.8134974e-07 -1.6774282e-07 -3.4945835e-07 -3.2684804e-07 -2222.5382 0 159746 -2222.5382 -2222.5382 1.6644093e-08 1.7259003e-09 5.8528956e-09 4.2353483e-08 -2222.5382 0 Loop time of 2.05298 on 1 procs for 933 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 = -2222.48950448 -2222.5381805 -2222.5381805 Force two-norm initial, final = 14.2088 5.33581e-11 Force max component initial, final = 12.3024 4.01639e-11 Final line search alpha, max atom move = 1 4.01639e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4901 | 1.4901 | 1.4901 | 0.0 | 72.58 Neigh | 0.28473 | 0.28473 | 0.28473 | 0.0 | 13.87 Comm | 0.060328 | 0.060328 | 0.060328 | 0.0 | 2.94 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.05 Other | | 0.2167 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59974 ave 59974 max 59974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59974 Ave neighs/atom = 517.017 Neighbor list builds = 186 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159746 -2221.7195 -2221.7195 4394.7362 -3115.3524 4208.6509 12090.91 -2221.7195 0 159800 -2221.7601 -2221.7601 125.96302 69.084153 -154.24004 463.04494 -2221.7601 0 159900 -2221.7617 -2221.7617 7.3512909 70.224797 -24.914171 -23.256753 -2221.7617 0 160000 -2221.7617 -2221.7617 5.3744387 6.0921425 2.7193734 7.3118001 -2221.7617 0 160100 -2221.7618 -2221.7618 -4.8392025 0.97853089 -3.545553 -11.950585 -2221.7618 0 160200 -2221.7618 -2221.7618 2.6953075 3.5485604 5.1420543 -0.60469226 -2221.7618 0 160300 -2221.7618 -2221.7618 0.082868435 -0.28693232 0.20326806 0.33226956 -2221.7618 0 160400 -2221.7618 -2221.7618 0.0001372999 0.00045838224 0.003842671 -0.0038891536 -2221.7618 0 160500 -2221.7618 -2221.7618 -0.00024125973 0.0001121908 0.00037234094 -0.0012083109 -2221.7618 0 160548 -2221.7618 -2221.7618 -5.6456154e-08 2.3834171e-08 1.7992062e-07 -3.7312325e-07 -2221.7618 0 Loop time of 1.62891 on 1 procs for 802 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 = -2221.71954154 -2221.76175432 -2221.76175432 Force two-norm initial, final = 13.0101 4.705e-10 Force max component initial, final = 11.4694 3.53928e-10 Final line search alpha, max atom move = 1 3.53928e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1646 | 1.1646 | 1.1646 | 0.0 | 71.49 Neigh | 0.27765 | 0.27765 | 0.27765 | 0.0 | 17.04 Comm | 0.056427 | 0.056427 | 0.056427 | 0.0 | 3.46 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.05 Other | | 0.1292 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59923 ave 59923 max 59923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59923 Ave neighs/atom = 516.578 Neighbor list builds = 226 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160548 -2221.0839 -2221.0839 3615.2117 -2331.05 3245.0658 9931.6193 -2221.0839 0 160600 -2221.1118 -2221.1118 -1128.378 -1335.5815 -604.37338 -1445.1792 -2221.1118 0 160700 -2221.1133 -2221.1133 -122.75402 -131.5164 -144.07398 -92.671668 -2221.1133 0 160800 -2221.1133 -2221.1133 10.037793 34.603677 -6.0329514 1.5426532 -2221.1133 0 160900 -2221.1133 -2221.1133 -5.5652816 -12.298465 -3.6784707 -0.71890946 -2221.1133 0 161000 -2221.1133 -2221.1133 -2.5415757 -2.4596061 -3.5644378 -1.6006831 -2221.1133 0 161080 -2221.1133 -2221.1133 0.459263 0.46905905 -0.024119386 0.93284933 -2221.1133 0 Loop time of 1.41073 on 1 procs for 532 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 = -2221.08387519 -2221.11331354 -2221.11331354 Force two-norm initial, final = 10.5923 0.00101205 Force max component initial, final = 9.42346 0.000885094 Final line search alpha, max atom move = 1 0.000885094 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91436 | 0.91436 | 0.91436 | 0.0 | 64.81 Neigh | 0.31231 | 0.31231 | 0.31231 | 0.0 | 22.14 Comm | 0.061671 | 0.061671 | 0.061671 | 0.0 | 4.37 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.04 Other | | 0.1217 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59878 ave 59878 max 59878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59878 Ave neighs/atom = 516.19 Neighbor list builds = 224 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161080 -2220.6139 -2220.6139 2748.3358 -1623.3168 2344.4267 7523.8974 -2220.6139 0 161100 -2220.628 -2220.628 1467.326 643.41335 1779.8871 1978.6775 -2220.628 0 161200 -2220.6303 -2220.6303 -23.721683 -56.167044 -42.134929 27.136922 -2220.6303 0 161300 -2220.6305 -2220.6305 -0.3040911 0.57895458 1.79148 -3.2827079 -2220.6305 0 161400 -2220.6305 -2220.6305 -5.7153979 -12.250244 -2.551383 -2.3445663 -2220.6305 0 161500 -2220.6305 -2220.6305 1.088715 -0.11962474 0.94420224 2.4415674 -2220.6305 0 161600 -2220.6305 -2220.6305 0.22599497 -0.092210226 0.46991406 0.30028106 -2220.6305 0 161700 -2220.6305 -2220.6305 0.1290027 0.463186 -0.17065467 0.094476781 -2220.6305 0 161800 -2220.6305 -2220.6305 -0.047588359 -0.04768341 -0.030263242 -0.064818427 -2220.6305 0 161900 -2220.6305 -2220.6305 -0.006315972 -0.0094816806 -0.00074617528 -0.0087200602 -2220.6305 0 162000 -2220.6305 -2220.6305 -2.05468e-05 -7.1515026e-05 -6.6131889e-05 7.6006514e-05 -2220.6305 0 162002 -2220.6305 -2220.6305 0.00047415958 0.00059083783 0.0002985863 0.0005330546 -2220.6305 0 Loop time of 3.06363 on 1 procs for 922 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 = -2220.61393168 -2220.63048945 -2220.63048945 Force two-norm initial, final = 7.95632 8.1058e-07 Force max component initial, final = 7.14043 5.60839e-07 Final line search alpha, max atom move = 1 5.60839e-07 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2693 | 2.2693 | 2.2693 | 0.0 | 74.07 Neigh | 0.4023 | 0.4023 | 0.4023 | 0.0 | 13.13 Comm | 0.11369 | 0.11369 | 0.11369 | 0.0 | 3.71 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.04 Other | | 0.2769 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59859 ave 59859 max 59859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59859 Ave neighs/atom = 516.026 Neighbor list builds = 205 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 : 162002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162002 -2220.3264 -2220.3264 1631.5307 -1069.1952 1367.3153 4596.4722 -2220.3264 0 162100 -2220.3327 -2220.3327 -60.532985 -153.26598 78.660028 -106.993 -2220.3327 0 162200 -2220.3328 -2220.3328 2.3205111 6.704823 4.3368609 -4.0801507 -2220.3328 0 162300 -2220.3328 -2220.3328 39.84221 68.62918 56.334389 -5.4369375 -2220.3328 0 162400 -2220.3328 -2220.3328 -0.20280011 0.28587679 -0.085953267 -0.80832384 -2220.3328 0 162500 -2220.3328 -2220.3328 0.015524083 0.40192483 -0.039273575 -0.31607901 -2220.3328 0 162600 -2220.3328 -2220.3328 0.49735124 0.40982224 0.16318163 0.91904984 -2220.3328 0 162700 -2220.3328 -2220.3328 -0.12386712 -0.14584727 -0.2647369 0.03898282 -2220.3328 0 162800 -2220.3328 -2220.3328 -0.26541593 -0.40344942 -0.082785203 -0.31001315 -2220.3328 0 162885 -2220.3328 -2220.3328 0.037871358 0.054010634 0.024414121 0.035189319 -2220.3328 0 Loop time of 2.26255 on 1 procs for 883 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 = -2220.32636302 -2220.33278853 -2220.33278853 Force two-norm initial, final = 4.86421 8.091e-05 Force max component initial, final = 4.36291 5.12725e-05 Final line search alpha, max atom move = 1 5.12725e-05 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6969 | 1.6969 | 1.6969 | 0.0 | 75.00 Neigh | 0.27061 | 0.27061 | 0.27061 | 0.0 | 11.96 Comm | 0.093911 | 0.093911 | 0.093911 | 0.0 | 4.15 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.05 Other | | 0.1999 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 192 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162885 -2220.2275 -2220.2275 632.65177 -323.71178 547.37595 1674.2911 -2220.2275 0 162900 -2220.2283 -2220.2283 -210.44759 -27.942157 -527.08971 -76.3109 -2220.2283 0 163000 -2220.2285 -2220.2285 -23.680223 -47.114163 -4.2900441 -19.636463 -2220.2285 0 163100 -2220.2285 -2220.2285 1.4850271 -0.2369328 0.89327622 3.7987379 -2220.2285 0 163200 -2220.2285 -2220.2285 -1.400623 -1.0332879 -1.4518345 -1.7167465 -2220.2285 0 163300 -2220.2285 -2220.2285 0.077198927 -0.014148007 0.16238396 0.083360829 -2220.2285 0 163392 -2220.2285 -2220.2285 0.016475524 0.081290624 0.049795082 -0.081659133 -2220.2285 0 Loop time of 1.65315 on 1 procs for 507 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 = -2220.22750497 -2220.22851398 -2220.22851398 Force two-norm initial, final = 1.78466 0.000123229 Force max component initial, final = 1.58937 7.75171e-05 Final line search alpha, max atom move = 1 7.75171e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1996 | 1.1996 | 1.1996 | 0.0 | 72.56 Neigh | 0.26995 | 0.26995 | 0.26995 | 0.0 | 16.33 Comm | 0.079728 | 0.079728 | 0.079728 | 0.0 | 4.82 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.03 Other | | 0.1032 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59815 ave 59815 max 59815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59815 Ave neighs/atom = 515.647 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 : 163392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163392 -2220.3192 -2220.3192 -481.51402 233.0205 -338.38853 -1339.174 -2220.3192 0 163400 -2220.3197 -2220.3197 -302.60299 -239.24757 -265.15126 -403.41015 -2220.3197 0 163500 -2220.3199 -2220.3199 4.7277616 -0.61690886 28.113553 -13.313359 -2220.3199 0 163600 -2220.3199 -2220.3199 6.1838577 15.512843 1.2314232 1.8073064 -2220.3199 0 163700 -2220.3199 -2220.3199 0.44451854 3.2962251 -8.8689355 6.906266 -2220.3199 0 163800 -2220.3199 -2220.3199 -0.02034156 0.043919821 -0.14644011 0.041495605 -2220.3199 0 163844 -2220.3199 -2220.3199 -0.1314898 -0.022728464 -0.35386525 -0.017875668 -2220.3199 0 Loop time of 0.969591 on 1 procs for 452 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 = -2220.31917778 -2220.31993755 -2220.31993755 Force two-norm initial, final = 1.40698 0.000598489 Force max component initial, final = 1.2713 0.00033592 Final line search alpha, max atom move = 1 0.00033592 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6892 | 0.6892 | 0.6892 | 0.0 | 71.08 Neigh | 0.1771 | 0.1771 | 0.1771 | 0.0 | 18.27 Comm | 0.033248 | 0.033248 | 0.033248 | 0.0 | 3.43 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.05 Other | | 0.06949 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 150 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163844 -2220.5995 -2220.5995 -1508.8826 953.68279 -1256.8013 -4223.5293 -2220.5995 0 163900 -2220.6049 -2220.6049 45.225482 84.056492 -111.29333 162.91329 -2220.6049 0 164000 -2220.6051 -2220.6051 -61.309196 -95.521191 -26.297265 -62.109133 -2220.6051 0 164100 -2220.6051 -2220.6051 -30.335353 -5.8546567 -43.365967 -41.785434 -2220.6051 0 164200 -2220.6051 -2220.6051 1.5700768 -2.0577535 7.2723687 -0.5043848 -2220.6051 0 164300 -2220.6051 -2220.6051 -0.5916525 -0.82327668 -1.0321872 0.080506371 -2220.6051 0 164400 -2220.6051 -2220.6051 0.11999508 0.086620761 0.11893366 0.15443082 -2220.6051 0 164500 -2220.6051 -2220.6051 0.0014588597 0.0020137386 0.00071497871 0.0016478618 -2220.6051 0 164600 -2220.6051 -2220.6051 1.8588967e-08 2.3944164e-06 -6.6849602e-07 -1.6701535e-06 -2220.6051 0 164650 -2220.6051 -2220.6051 -2.7392659e-08 -7.2784368e-08 -8.0951005e-08 7.1557395e-08 -2220.6051 0 Loop time of 2.06084 on 1 procs for 806 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.59949388 -2220.60506774 -2220.60506774 Force two-norm initial, final = 4.45801 2.36202e-10 Force max component initial, final = 4.00934 7.68395e-11 Final line search alpha, max atom move = 1 7.68395e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4199 | 1.4199 | 1.4199 | 0.0 | 68.90 Neigh | 0.32869 | 0.32869 | 0.32869 | 0.0 | 15.95 Comm | 0.068502 | 0.068502 | 0.068502 | 0.0 | 3.32 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.05 Other | | 0.2426 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59795 ave 59795 max 59795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59795 Ave neighs/atom = 515.474 Neighbor list builds = 208 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 : 164650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164650 -2221.0619 -2221.0619 -2434.3217 1575.9316 -2065.731 -6813.1655 -2221.0619 0 164700 -2221.0761 -2221.0761 -248.34251 381.93136 -1134.1596 7.2007043 -2221.0761 0 164800 -2221.0766 -2221.0766 32.493181 61.887296 -4.4457579 40.038005 -2221.0766 0 164900 -2221.0766 -2221.0766 -1.4646179 -1.7714553 -1.9158279 -0.70657045 -2221.0766 0 165000 -2221.0766 -2221.0766 -3.6824773 -0.79694626 -7.7686421 -2.4818434 -2221.0766 0 165085 -2221.0766 -2221.0766 0.20803975 0.24144703 0.019845895 0.36282633 -2221.0766 0 Loop time of 1.3495 on 1 procs for 435 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.06188565 -2221.07661119 -2221.07661119 Force two-norm initial, final = 7.20944 0.000416336 Force max component initial, final = 6.46704 0.000344401 Final line search alpha, max atom move = 1 0.000344401 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91081 | 0.91081 | 0.91081 | 0.0 | 67.49 Neigh | 0.28667 | 0.28667 | 0.28667 | 0.0 | 21.24 Comm | 0.036785 | 0.036785 | 0.036785 | 0.0 | 2.73 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.04 Other | | 0.1146 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59777 ave 59777 max 59777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59777 Ave neighs/atom = 515.319 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 : 165085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165085 -2221.6896 -2221.6896 -3271.8332 2169.7571 -2884.3357 -9100.921 -2221.6896 0 165100 -2221.7115 -2221.7115 -1339.3037 186.30768 -3597.9874 -606.23149 -2221.7115 0 165200 -2221.7159 -2221.7159 25.425028 1.6560148 41.46232 33.156749 -2221.7159 0 165300 -2221.7162 -2221.7162 2.021856 6.3782952 5.4197047 -5.7324318 -2221.7162 0 165400 -2221.7162 -2221.7162 -4.5091211 -2.7214923 -6.3905291 -4.4153418 -2221.7162 0 165480 -2221.7162 -2221.7162 -1.9527184 -2.0119248 -2.3307541 -1.5154764 -2221.7162 0 Loop time of 1.50512 on 1 procs for 395 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 = -2221.68961407 -2221.71621565 -2221.71621565 Force two-norm initial, final = 9.67574 0.00329947 Force max component initial, final = 8.63725 0.00221164 Final line search alpha, max atom move = 1 0.00221164 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81583 | 0.81583 | 0.81583 | 0.0 | 54.20 Neigh | 0.45905 | 0.45905 | 0.45905 | 0.0 | 30.50 Comm | 0.097776 | 0.097776 | 0.097776 | 0.0 | 6.50 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.03 Other | | 0.1318 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 Neighbor list builds = 200 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165480 -2222.4496 -2222.4496 -3980.2225 2715.6486 -3697.5201 -10958.796 -2222.4496 0 165500 -2222.4833 -2222.4833 -242.472 -1921.8811 1724.6243 -530.15915 -2222.4833 0 165600 -2222.4882 -2222.4882 -46.069963 -25.106876 -39.452465 -73.650549 -2222.4882 0 165700 -2222.4883 -2222.4883 -0.81492681 24.346275 -34.409118 7.6180626 -2222.4883 0 165800 -2222.4883 -2222.4883 -5.6163389 -9.2377692 -2.1027507 -5.5084969 -2222.4883 0 165900 -2222.4883 -2222.4883 0.60107677 0.56173875 0.6222163 0.61927525 -2222.4883 0 166000 -2222.4883 -2222.4883 0.25120499 0.33064659 0.26137777 0.1615906 -2222.4883 0 166100 -2222.4883 -2222.4883 -0.030688333 -0.1665491 -0.38598257 0.46046667 -2222.4883 0 166172 -2222.4883 -2222.4883 -0.043721599 -0.052379546 -0.069281569 -0.0095036813 -2222.4883 0 Loop time of 2.5151 on 1 procs for 692 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 = -2222.44963457 -2222.48834576 -2222.48834576 Force two-norm initial, final = 11.7251 0.000119253 Force max component initial, final = 10.3984 6.57261e-05 Final line search alpha, max atom move = 1 6.57261e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8446 | 1.8446 | 1.8446 | 0.0 | 73.34 Neigh | 0.34279 | 0.34279 | 0.34279 | 0.0 | 13.63 Comm | 0.10413 | 0.10413 | 0.10413 | 0.0 | 4.14 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.04 Other | | 0.2224 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 Neighbor list builds = 182 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166172 -2223.2833 -2223.2833 -4258.3236 3376.8823 -4430.3349 -11721.518 -2223.2833 0 166200 -2223.3244 -2223.3244 -1107.1291 -2352.925 -761.54073 -206.92161 -2223.3244 0 166300 -2223.3284 -2223.3284 -368.99645 -207.58378 -579.07658 -320.32899 -2223.3284 0 166400 -2223.3284 -2223.3284 3.8399521 7.4865437 1.0542165 2.9790961 -2223.3284 0 166500 -2223.3284 -2223.3284 -13.545439 -5.9395805 7.4758203 -42.172558 -2223.3284 0 166600 -2223.3284 -2223.3284 -0.12808454 0.27573094 0.24847701 -0.90846158 -2223.3284 0 166700 -2223.3284 -2223.3284 -0.003335158 0.001818092 -0.007858907 -0.003964659 -2223.3284 0 166800 -2223.3284 -2223.3284 -0.0022572907 -0.0011844917 -0.0028704999 -0.0027168805 -2223.3284 0 166900 -2223.3284 -2223.3284 0.00028151298 0.00045804699 9.189584e-05 0.00029459612 -2223.3284 0 166967 -2223.3284 -2223.3284 -8.496894e-07 -3.1396546e-06 7.0903001e-07 -1.1844365e-07 -2223.3284 0 Loop time of 2.12881 on 1 procs for 795 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 = -2223.28327984 -2223.32844962 -2223.32844962 Force two-norm initial, final = 12.7953 3.06938e-09 Force max component initial, final = 11.1193 2.97716e-09 Final line search alpha, max atom move = 1 2.97716e-09 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4711 | 1.4711 | 1.4711 | 0.0 | 69.10 Neigh | 0.37807 | 0.37807 | 0.37807 | 0.0 | 17.76 Comm | 0.081007 | 0.081007 | 0.081007 | 0.0 | 3.81 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.05 Other | | 0.1974 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 212 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166967 -2224.086 -2224.086 -3998.0173 4118.5034 -5035.0801 -11077.475 -2224.086 0 167000 -2224.1239 -2224.1239 -321.3846 -1229.0357 -824.65943 1089.5413 -2224.1239 0 167100 -2224.127 -2224.127 -188.5253 123.07892 -656.41055 -32.244253 -2224.127 0 167200 -2224.1271 -2224.1271 -10.298218 -24.209177 0.68096184 -7.3664396 -2224.1271 0 167300 -2224.1271 -2224.1271 6.4113788 6.7693769 7.2503259 5.2144337 -2224.1271 0 167400 -2224.1271 -2224.1271 0.25256564 1.7310765 -2.9205558 1.9471763 -2224.1271 0 167469 -2224.1271 -2224.1271 -0.13868895 0.0045042154 -0.18025836 -0.24031271 -2224.1271 0 Loop time of 1.92728 on 1 procs for 502 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 = -2224.08595431 -2224.12709635 -2224.12709635 Force two-norm initial, final = 12.6277 0.000289875 Force max component initial, final = 10.5057 0.000227922 Final line search alpha, max atom move = 1 0.000227922 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3946 | 1.3946 | 1.3946 | 0.0 | 72.36 Neigh | 0.29355 | 0.29355 | 0.29355 | 0.0 | 15.23 Comm | 0.061723 | 0.061723 | 0.061723 | 0.0 | 3.20 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.03 Other | | 0.1766 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 184 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167469 -2224.6982 -2224.6982 -3003.1126 4759.4384 -5424.3669 -8344.4095 -2224.6982 0 167500 -2224.7208 -2224.7208 -501.66276 -1113.1928 -31.435515 -360.35998 -2224.7208 0 167600 -2224.7224 -2224.7224 -13.318319 -26.094772 -2.7922288 -11.067957 -2224.7224 0 167700 -2224.7225 -2224.7225 6.5872432 10.065597 5.0417678 4.6543649 -2224.7225 0 167800 -2224.7225 -2224.7225 3.625033 4.903753 25.6238 -19.652454 -2224.7225 0 167900 -2224.7225 -2224.7225 0.39321014 -2.5805932 1.5560567 2.2041669 -2224.7225 0 168000 -2224.7225 -2224.7225 0.41663962 0.86070528 0.31463787 0.074575702 -2224.7225 0 168100 -2224.7225 -2224.7225 0.12353647 0.28575112 0.061075639 0.023782658 -2224.7225 0 168200 -2224.7225 -2224.7225 0.11773491 0.11518513 0.032419025 0.20560057 -2224.7225 0 168300 -2224.7225 -2224.7225 0.00046473952 0.00039244543 -0.0078051386 0.0088069117 -2224.7225 0 168400 -2224.7225 -2224.7225 1.8249716e-05 7.9679543e-06 6.5863734e-05 -1.9082542e-05 -2224.7225 0 168500 -2224.7225 -2224.7225 -8.2602919e-07 -7.9192478e-06 2.4212851e-07 5.1990317e-06 -2224.7225 0 168542 -2224.7225 -2224.7225 1.2003153e-07 1.5966334e-07 7.0722325e-08 1.2970891e-07 -2224.7225 0 Loop time of 3.86697 on 1 procs for 1073 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 = -2224.69821292 -2224.72249374 -2224.72249374 Force two-norm initial, final = 10.7629 2.39877e-10 Force max component initial, final = 7.91181 1.51325e-10 Final line search alpha, max atom move = 1 1.51325e-10 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9432 | 2.9432 | 2.9432 | 0.0 | 76.11 Neigh | 0.48873 | 0.48873 | 0.48873 | 0.0 | 12.64 Comm | 0.087937 | 0.087937 | 0.087937 | 0.0 | 2.27 Output | 0.0081477 | 0.0081477 | 0.0081477 | 0.0 | 0.21 Modify | 0.0012729 | 0.0012729 | 0.0012729 | 0.0 | 0.03 Other | | 0.3377 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 208 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168542 -2224.9151 -2224.9151 -939.30659 5417.7332 -5386.1329 -2849.5201 -2224.9151 0 168600 -2224.9199 -2224.9199 -98.995416 -188.12275 0.074940246 -108.93844 -2224.9199 0 168700 -2224.9201 -2224.9201 18.393728 88.606097 -21.578252 -11.846661 -2224.9201 0 168800 -2224.9202 -2224.9202 -18.57759 -3.7757524 -34.93585 -17.021169 -2224.9202 0 168900 -2224.9202 -2224.9202 1.8159281 14.207379 -15.377863 6.6182679 -2224.9202 0 169000 -2224.9202 -2224.9202 -0.11475396 -0.15403335 0.16405363 -0.35428215 -2224.9202 0 169100 -2224.9202 -2224.9202 -0.20055573 -0.084791071 -0.074917292 -0.44195882 -2224.9202 0 169137 -2224.9202 -2224.9202 0.032902281 -0.004026829 0.1483458 -0.045612134 -2224.9202 0 Loop time of 1.8261 on 1 procs for 595 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 = -2224.91507588 -2224.92015814 -2224.92015814 Force two-norm initial, final = 7.80079 0.000149297 Force max component initial, final = 5.13598 0.000140654 Final line search alpha, max atom move = 1 0.000140654 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2352 | 1.2352 | 1.2352 | 0.0 | 67.64 Neigh | 0.38816 | 0.38816 | 0.38816 | 0.0 | 21.26 Comm | 0.056578 | 0.056578 | 0.056578 | 0.0 | 3.10 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.04 Other | | 0.1452 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59846 ave 59846 max 59846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59846 Ave neighs/atom = 515.914 Neighbor list builds = 214 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169137 -2224.55 -2224.55 1987.2423 5629.9864 -4895.0373 5226.7779 -2224.55 0 169200 -2224.5608 -2224.5608 -39.688012 -328.18248 559.44454 -350.3261 -2224.5608 0 169300 -2224.5611 -2224.5611 -67.664994 -79.022376 -56.07634 -67.896268 -2224.5611 0 169400 -2224.5611 -2224.5611 -21.4144 -42.030444 -27.648578 5.435822 -2224.5611 0 169500 -2224.5611 -2224.5611 -1.9623553 -0.90993725 -2.0153515 -2.9617772 -2224.5611 0 169600 -2224.5611 -2224.5611 6.8570013 -1.2752895 11.141195 10.705098 -2224.5611 0 169633 -2224.5611 -2224.5611 0.14125453 -0.32392788 0.63212012 0.11557136 -2224.5611 0 Loop time of 1.42109 on 1 procs for 496 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 = -2224.54995082 -2224.56112432 -2224.56112432 Force two-norm initial, final = 8.81219 0.000735391 Force max component initial, final = 5.33691 0.000599404 Final line search alpha, max atom move = 1 0.000599404 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89031 | 0.89031 | 0.89031 | 0.0 | 62.65 Neigh | 0.36403 | 0.36403 | 0.36403 | 0.0 | 25.62 Comm | 0.059468 | 0.059468 | 0.059468 | 0.0 | 4.18 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.04 Other | | 0.1066 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59822 ave 59822 max 59822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59822 Ave neighs/atom = 515.707 Neighbor list builds = 250 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169633 -2223.5464 -2223.5464 5300.2094 5306.1879 -3939.3704 14533.811 -2223.5464 0 169700 -2223.609 -2223.609 4.7894348 295.23471 -121.11397 -159.75244 -2223.609 0 169800 -2223.6102 -2223.6102 44.980989 27.93637 24.737702 82.268896 -2223.6102 0 169900 -2223.6103 -2223.6103 -5.0545087 0.74021729 -11.287529 -4.6162141 -2223.6103 0 170000 -2223.6103 -2223.6103 0.44012105 3.362113 -0.7654149 -1.2763349 -2223.6103 0 170100 -2223.6103 -2223.6103 -0.024912947 1.9680648 -1.2441271 -0.79867654 -2223.6103 0 170200 -2223.6103 -2223.6103 -0.066943803 -0.026150401 -0.22500397 0.050322958 -2223.6103 0 170209 -2223.6103 -2223.6103 0.002694718 -0.0014725241 -0.0011932454 0.010749924 -2223.6103 0 Loop time of 1.39851 on 1 procs for 576 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 = -2223.54644723 -2223.61028036 -2223.61028036 Force two-norm initial, final = 15.7863 3.1587e-05 Force max component initial, final = 13.7787 1.01906e-05 Final line search alpha, max atom move = 1 1.01906e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97899 | 0.97899 | 0.97899 | 0.0 | 70.00 Neigh | 0.24231 | 0.24231 | 0.24231 | 0.0 | 17.33 Comm | 0.055084 | 0.055084 | 0.055084 | 0.0 | 3.94 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.04 Other | | 0.1214 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 202 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170209 -2222.0394 -2222.0394 8240.7522 4442.3058 -2772.2236 23052.175 -2222.0394 0 170300 -2222.1844 -2222.1844 -717.06919 -1517.7257 290.49867 -923.9805 -2222.1844 0 170400 -2222.186 -2222.186 -30.39047 -172.05262 108.73323 -27.852014 -2222.186 0 170500 -2222.186 -2222.186 6.7626702 3.7325506 7.4354483 9.1200116 -2222.186 0 170600 -2222.186 -2222.186 1.271819 1.9392056 1.9269469 -0.050695612 -2222.186 0 170700 -2222.186 -2222.186 1.4842076 -0.18723002 1.6987864 2.9410665 -2222.186 0 170800 -2222.186 -2222.186 0.70732798 2.0327895 -1.16455 1.2537444 -2222.186 0 170900 -2222.186 -2222.186 0.6338493 0.77535535 0.87400469 0.25218785 -2222.186 0 171000 -2222.186 -2222.186 -0.041326067 0.027511303 -0.051332862 -0.10015664 -2222.186 0 171100 -2222.186 -2222.186 -0.0094702556 -0.015165368 -0.0067525824 -0.0064928161 -2222.186 0 171108 -2222.186 -2222.186 -0.016786286 -0.028590724 -0.0050080485 -0.016760085 -2222.186 0 Loop time of 2.5557 on 1 procs for 899 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 = -2222.03940303 -2222.186014 -2222.186014 Force two-norm initial, final = 23.4711 3.25867e-05 Force max component initial, final = 21.8606 2.71252e-05 Final line search alpha, max atom move = 1 2.71252e-05 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8558 | 1.8558 | 1.8558 | 0.0 | 72.61 Neigh | 0.33985 | 0.33985 | 0.33985 | 0.0 | 13.30 Comm | 0.1171 | 0.1171 | 0.1171 | 0.0 | 4.58 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.04 Other | | 0.2418 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 271 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171108 -2220.2751 -2220.2751 9938.6897 3032.1929 -1760.8316 28544.708 -2220.2751 0 171200 -2220.4876 -2220.4876 -306.66911 -529.16013 174.77349 -565.6207 -2220.4876 0 171300 -2220.4901 -2220.4901 -12.957514 -34.306413 -6.2081286 1.6419982 -2220.4901 0 171400 -2220.4901 -2220.4901 7.4898359 26.37601 3.4651983 -7.3717008 -2220.4901 0 171500 -2220.4901 -2220.4901 0.17433821 0.44973239 0.27268133 -0.19939909 -2220.4901 0 171600 -2220.4901 -2220.4901 -0.62960143 -0.84368055 0.56890325 -1.614027 -2220.4901 0 171700 -2220.4901 -2220.4901 -0.033411806 0.016835984 -0.13979425 0.022722852 -2220.4901 0 171800 -2220.4901 -2220.4901 -0.032247135 -0.11103738 -0.04518967 0.059485641 -2220.4901 0 171900 -2220.4901 -2220.4901 0.0021772859 0.0074478839 -0.0022051293 0.0012891031 -2220.4901 0 171976 -2220.4901 -2220.4901 6.755426e-06 3.4501602e-05 1.4397694e-05 -2.8633018e-05 -2220.4901 0 Loop time of 2.16358 on 1 procs for 868 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.27507229 -2220.49009697 -2220.49009697 Force two-norm initial, final = 28.5916 6.13101e-08 Force max component initial, final = 27.081 3.27529e-08 Final line search alpha, max atom move = 1 3.27529e-08 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4868 | 1.4868 | 1.4868 | 0.0 | 68.72 Neigh | 0.38587 | 0.38587 | 0.38587 | 0.0 | 17.83 Comm | 0.11319 | 0.11319 | 0.11319 | 0.0 | 5.23 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.04 Other | | 0.1766 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59768 ave 59768 max 59768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59768 Ave neighs/atom = 515.241 Neighbor list builds = 208 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171976 -2218.4725 -2218.4725 10634.444 1707.0582 -946.89466 31143.169 -2218.4725 0 172000 -2218.6916 -2218.6916 32.141302 -2185.4849 -218.09902 2500.0078 -2218.6916 0 172100 -2218.7174 -2218.7174 -116.04441 -92.008585 -16.975268 -239.14937 -2218.7174 0 172200 -2218.7176 -2218.7176 -31.96394 -3.9941632 -106.04195 14.144296 -2218.7176 0 172300 -2218.7177 -2218.7177 -26.201362 -28.532645 -35.505451 -14.565989 -2218.7177 0 172400 -2218.7177 -2218.7177 -2.2441873 -7.6716847 10.438731 -9.4996081 -2218.7177 0 172500 -2218.7177 -2218.7177 -0.099656407 -0.10208941 -0.0016393695 -0.19524044 -2218.7177 0 172600 -2218.7177 -2218.7177 0.081296129 0.0023848762 0.47832727 -0.23682376 -2218.7177 0 172700 -2218.7177 -2218.7177 0.02361797 0.020383332 0.028283812 0.022186767 -2218.7177 0 172800 -2218.7177 -2218.7177 -1.5759753e-07 4.6349426e-07 -5.1799843e-07 -4.1828842e-07 -2218.7177 0 172900 -2218.7177 -2218.7177 4.5902946e-08 6.0827747e-08 -1.2937608e-08 8.9818698e-08 -2218.7177 0 172932 -2218.7177 -2218.7177 2.2742292e-08 2.9462885e-08 5.4366182e-09 3.3327373e-08 -2218.7177 0 Loop time of 2.70035 on 1 procs for 956 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 = -2218.4725264 -2218.71767971 -2218.71767971 Force two-norm initial, final = 31.0028 7.5558e-11 Force max component initial, final = 29.5621 3.16327e-11 Final line search alpha, max atom move = 1 3.16327e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9298 | 1.9298 | 1.9298 | 0.0 | 71.46 Neigh | 0.48651 | 0.48651 | 0.48651 | 0.0 | 18.02 Comm | 0.08382 | 0.08382 | 0.08382 | 0.0 | 3.10 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.04 Other | | 0.1988 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 266 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172932 -2216.7686 -2216.7686 10452.371 596.78422 -396.17751 31156.508 -2216.7686 0 173000 -2217.0035 -2217.0035 91.540874 204.6297 236.09807 -166.10515 -2217.0035 0 173100 -2217.0071 -2217.0071 -13.531163 -8.6871988 -39.065464 7.159173 -2217.0071 0 173200 -2217.0072 -2217.0072 -33.339498 -75.924542 -26.998449 2.9044955 -2217.0072 0 173300 -2217.0072 -2217.0072 -1.3847115 0.72534985 -2.1900748 -2.6894096 -2217.0072 0 173400 -2217.0072 -2217.0072 4.0397285 3.1987566 3.2507212 5.6697078 -2217.0072 0 173500 -2217.0072 -2217.0072 -0.17849762 -0.037598086 -1.1395319 0.64163716 -2217.0072 0 173600 -2217.0072 -2217.0072 -0.011528163 0.055872696 -0.27248461 0.18202743 -2217.0072 0 173700 -2217.0072 -2217.0072 0.0011745769 -0.018677198 0.0030143911 0.019186537 -2217.0072 0 173725 -2217.0072 -2217.0072 -0.002003027 0.042494988 -0.014799058 -0.033705011 -2217.0072 0 Loop time of 1.83661 on 1 procs for 793 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 = -2216.76857834 -2217.00715668 -2217.00715668 Force two-norm initial, final = 30.933 5.36335e-05 Force max component initial, final = 29.5922 4.03906e-05 Final line search alpha, max atom move = 1 4.03906e-05 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3153 | 1.3153 | 1.3153 | 0.0 | 71.62 Neigh | 0.2761 | 0.2761 | 0.2761 | 0.0 | 15.03 Comm | 0.083222 | 0.083222 | 0.083222 | 0.0 | 4.53 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.05 Other | | 0.1608 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 219 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173725 -2215.2307 -2215.2307 9591.5875 -341.8697 -102.4686 29219.101 -2215.2307 0 173800 -2215.4358 -2215.4358 -3663.8629 -5837.3137 -3378.8431 -1775.432 -2215.4358 0 173900 -2215.4391 -2215.4391 2.4825269 38.257714 -9.9857633 -20.82437 -2215.4391 0 174000 -2215.4392 -2215.4392 -8.3932974 -19.589334 -9.0514987 3.4609409 -2215.4392 0 174100 -2215.4392 -2215.4392 11.331592 16.417051 0.079455156 17.49827 -2215.4392 0 174200 -2215.4392 -2215.4392 3.3350566 5.842651 2.838584 1.3239348 -2215.4392 0 174299 -2215.4392 -2215.4392 0.014641115 -0.014015904 0.1666457 -0.10870645 -2215.4392 0 Loop time of 2.21781 on 1 procs for 574 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 = -2215.23069378 -2215.43916595 -2215.43916595 Force two-norm initial, final = 28.9877 0.000319936 Force max component initial, final = 27.769 0.000158458 Final line search alpha, max atom move = 1 0.000158458 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4928 | 1.4928 | 1.4928 | 0.0 | 67.31 Neigh | 0.42032 | 0.42032 | 0.42032 | 0.0 | 18.95 Comm | 0.13193 | 0.13193 | 0.13193 | 0.0 | 5.95 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.03 Other | | 0.1719 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59737 ave 59737 max 59737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59737 Ave neighs/atom = 514.974 Neighbor list builds = 223 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174299 -2213.8827 -2213.8827 8548.038 -755.7994 32.317393 26367.596 -2213.8827 0 174300 -2213.8925 -2213.8925 -5630.8212 -6515.7182 -6217.3458 -4159.3997 -2213.8925 0 174400 -2214.0512 -2214.0512 -40.573967 -25.742561 45.230351 -141.20969 -2214.0512 0 174500 -2214.0521 -2214.0521 -160.29156 -156.43646 -196.16875 -128.26948 -2214.0521 0 174600 -2214.0521 -2214.0521 -10.567447 -0.70394712 -16.950123 -14.048272 -2214.0521 0 174700 -2214.0521 -2214.0521 -3.3384628 -3.1128119 -4.6108231 -2.2917533 -2214.0521 0 174800 -2214.0521 -2214.0521 -0.062321426 0.118262 -0.30855589 0.0033296088 -2214.0521 0 174900 -2214.0521 -2214.0521 0.042711516 0.025170012 0.11602473 -0.013060194 -2214.0521 0 175000 -2214.0521 -2214.0521 0.0041708976 -0.00044036215 0.0078230058 0.0051300492 -2214.0521 0 175100 -2214.0521 -2214.0521 -3.0759499e-05 -0.0001938692 0.00013291982 -3.1329121e-05 -2214.0521 0 175141 -2214.0521 -2214.0521 -9.245167e-07 -8.5804127e-07 -7.8046154e-07 -1.1350473e-06 -2214.0521 0 Loop time of 2.20346 on 1 procs for 842 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 = -2213.8827252 -2214.05209488 -2214.05209488 Force two-norm initial, final = 26.1503 2.20758e-09 Force max component initial, final = 25.0737 1.07933e-09 Final line search alpha, max atom move = 1 1.07933e-09 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4461 | 1.4461 | 1.4461 | 0.0 | 65.63 Neigh | 0.43076 | 0.43076 | 0.43076 | 0.0 | 19.55 Comm | 0.070611 | 0.070611 | 0.070611 | 0.0 | 3.20 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.04 Other | | 0.2548 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 248 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175141 -2212.7279 -2212.7279 7382.9322 -1056.4288 113.55412 23091.671 -2212.7279 0 175200 -2212.8556 -2212.8556 -41.204532 14.505074 -15.699667 -122.419 -2212.8556 0 175300 -2212.8581 -2212.8581 38.669412 49.907361 31.552373 34.548502 -2212.8581 0 175400 -2212.8581 -2212.8581 2.9188016 2.4676666 4.8540796 1.4346585 -2212.8581 0 175500 -2212.8582 -2212.8582 -1.3435783 -0.4043927 -2.0042963 -1.6220457 -2212.8582 0 175600 -2212.8582 -2212.8582 -1.0969007 -1.6664468 -1.7747406 0.15048537 -2212.8582 0 175700 -2212.8582 -2212.8582 0.91184667 0.38660603 2.3232765 0.0256575 -2212.8582 0 175800 -2212.8582 -2212.8582 -0.23020108 0.28043613 -0.94165462 -0.029384756 -2212.8582 0 175900 -2212.8582 -2212.8582 -0.96352521 -0.023581367 -0.97183368 -1.8951606 -2212.8582 0 175953 -2212.8582 -2212.8582 0.14373476 -0.11174925 0.33364195 0.20931158 -2212.8582 0 Loop time of 2.00612 on 1 procs for 812 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 = -2212.72793582 -2212.85815404 -2212.85815404 Force two-norm initial, final = 22.8992 0.000455689 Force max component initial, final = 21.9704 0.00031758 Final line search alpha, max atom move = 1 0.00031758 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.478 | 1.478 | 1.478 | 0.0 | 73.67 Neigh | 0.23203 | 0.23203 | 0.23203 | 0.0 | 11.57 Comm | 0.092853 | 0.092853 | 0.092853 | 0.0 | 4.63 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.04 Other | | 0.2021 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59721 ave 59721 max 59721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59721 Ave neighs/atom = 514.836 Neighbor list builds = 158 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175953 -2211.762 -2211.762 6120.2217 -1239.908 129.31226 19471.261 -2211.762 0 176000 -2211.852 -2211.852 -749.24491 -1154.4836 -519.11478 -574.13637 -2211.852 0 176100 -2211.856 -2211.856 -39.49445 225.72135 -240.13272 -104.07197 -2211.856 0 176200 -2211.856 -2211.856 -1.5823544 -15.717305 0.26490781 10.705334 -2211.856 0 176300 -2211.856 -2211.856 6.4581583 -1.561152 14.297211 6.6384158 -2211.856 0 176400 -2211.856 -2211.856 0.025221939 0.5092522 -0.57672221 0.14313583 -2211.856 0 176500 -2211.856 -2211.856 -0.042307974 0.22811228 -0.080686198 -0.27435001 -2211.856 0 176600 -2211.856 -2211.856 -0.013312639 0.013792733 -0.51001605 0.4562854 -2211.856 0 176700 -2211.856 -2211.856 0.009884703 0.16474814 -0.1598871 0.02479306 -2211.856 0 176800 -2211.856 -2211.856 9.9128663e-07 0.00018918255 7.9581138e-05 -0.00026578983 -2211.856 0 176868 -2211.856 -2211.856 -5.7593072e-06 1.1038756e-07 -1.432736e-05 -3.0609488e-06 -2211.856 0 Loop time of 2.07222 on 1 procs for 915 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 = -2211.76203449 -2211.8560183 -2211.8560183 Force two-norm initial, final = 19.3257 1.75264e-08 Force max component initial, final = 18.5348 1.36434e-08 Final line search alpha, max atom move = 1 1.36434e-08 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4895 | 1.4895 | 1.4895 | 0.0 | 71.88 Neigh | 0.30188 | 0.30188 | 0.30188 | 0.0 | 14.57 Comm | 0.067328 | 0.067328 | 0.067328 | 0.0 | 3.25 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.05 Other | | 0.2123 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 226 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176868 -2210.9739 -2210.9739 4964.0299 -1216.2868 134.27931 15974.097 -2210.9739 0 176900 -2211.033 -2211.033 -237.05568 -295.99256 -529.94655 114.77207 -2211.033 0 177000 -2211.0379 -2211.0379 -124.1249 -18.448452 -67.071358 -286.8549 -2211.0379 0 177100 -2211.038 -2211.038 -10.297334 -0.32498391 -28.995234 -1.5717843 -2211.038 0 177200 -2211.038 -2211.038 0.58776916 62.51301 52.08754 -112.83724 -2211.038 0 177300 -2211.038 -2211.038 -0.30197141 0.091968994 1.3995717 -2.397455 -2211.038 0 177400 -2211.038 -2211.038 -0.72062267 -0.45822986 -0.70527631 -0.99836184 -2211.038 0 177500 -2211.038 -2211.038 -0.041622269 -0.25287724 0.15565861 -0.02764818 -2211.038 0 177600 -2211.038 -2211.038 0.010552791 0.015541699 0.010581346 0.0055353289 -2211.038 0 177700 -2211.038 -2211.038 -0.00029365326 -0.0050391947 -0.0020227345 0.0061809695 -2211.038 0 177800 -2211.038 -2211.038 -6.6294353e-07 -8.6622227e-06 2.5704344e-06 4.1029576e-06 -2211.038 0 177814 -2211.038 -2211.038 -6.7451756e-06 4.6453953e-05 -6.1567265e-05 -5.1222146e-06 -2211.038 0 Loop time of 3.19646 on 1 procs for 946 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 = -2210.97388292 -2211.03801088 -2211.03801088 Force two-norm initial, final = 15.8633 7.41113e-08 Force max component initial, final = 15.2122 5.86495e-08 Final line search alpha, max atom move = 1 5.86495e-08 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2736 | 2.2736 | 2.2736 | 0.0 | 71.13 Neigh | 0.46026 | 0.46026 | 0.46026 | 0.0 | 14.40 Comm | 0.12858 | 0.12858 | 0.12858 | 0.0 | 4.02 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.01 Modify | 0.0012176 | 0.0012176 | 0.0012176 | 0.0 | 0.04 Other | | 0.3325 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 220 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177814 -2210.3556 -2210.3556 3869.1163 -1073.6944 132.80464 12548.239 -2210.3556 0 177900 -2210.3956 -2210.3956 50.787616 205.84201 -75.654264 22.175099 -2210.3956 0 178000 -2210.3958 -2210.3958 50.89399 123.5618 -51.398752 80.518924 -2210.3958 0 178100 -2210.3959 -2210.3959 2.8397213 -16.96194 35.65992 -10.178816 -2210.3959 0 178200 -2210.3959 -2210.3959 1.1193662 1.5270666 0.77516547 1.0558665 -2210.3959 0 178245 -2210.3959 -2210.3959 -0.62690484 -0.8270682 -0.71136912 -0.34227721 -2210.3959 0 Loop time of 1.33818 on 1 procs for 431 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 = -2210.35559254 -2210.39585383 -2210.39585383 Force two-norm initial, final = 12.4694 0.00118483 Force max component initial, final = 11.954 0.000788145 Final line search alpha, max atom move = 1 0.000788145 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87495 | 0.87495 | 0.87495 | 0.0 | 65.38 Neigh | 0.2758 | 0.2758 | 0.2758 | 0.0 | 20.61 Comm | 0.068708 | 0.068708 | 0.068708 | 0.0 | 5.13 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.04 Other | | 0.1181 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59627 ave 59627 max 59627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59627 Ave neighs/atom = 514.026 Neighbor list builds = 156 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178245 -2209.8981 -2209.8981 2868.895 -823.05562 113.83305 9315.9077 -2209.8981 0 178300 -2209.9199 -2209.9199 -389.83343 -605.5144 -129.82012 -434.16578 -2209.9199 0 178400 -2209.9206 -2209.9206 -1.3614743 14.481546 -19.964714 1.3987452 -2209.9206 0 178500 -2209.9206 -2209.9206 -18.500864 -27.606995 -10.169069 -17.726528 -2209.9206 0 178600 -2209.9206 -2209.9206 -2.2649389 -5.3800747 1.3953552 -2.810097 -2209.9206 0 178700 -2209.9206 -2209.9206 -0.11371117 -0.14732092 -0.10627132 -0.087541261 -2209.9206 0 178800 -2209.9206 -2209.9206 -0.00041256293 -0.0011233821 -0.00021509478 0.00010078809 -2209.9206 0 178841 -2209.9206 -2209.9206 -2.0085704e-05 4.4709035e-05 5.5430863e-05 -0.00016039701 -2209.9206 0 Loop time of 2.23528 on 1 procs for 596 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 = -2209.89812722 -2209.9205758 -2209.9205758 Force two-norm initial, final = 9.25598 1.87735e-07 Force max component initial, final = 8.87725 1.52845e-07 Final line search alpha, max atom move = 1 1.52845e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4862 | 1.4862 | 1.4862 | 0.0 | 66.49 Neigh | 0.43757 | 0.43757 | 0.43757 | 0.0 | 19.58 Comm | 0.068126 | 0.068126 | 0.068126 | 0.0 | 3.05 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.04 Other | | 0.2424 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 172 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178841 -2209.596 -2209.596 1834.2439 -639.38836 73.810847 6068.3092 -2209.596 0 178900 -2209.6055 -2209.6055 -445.98378 -127.46956 -749.98798 -460.49379 -2209.6055 0 179000 -2209.6059 -2209.6059 20.567262 31.79458 28.896866 1.0103385 -2209.6059 0 179100 -2209.6059 -2209.6059 0.99558549 -4.1221759 7.2481818 -0.1392495 -2209.6059 0 179200 -2209.6059 -2209.6059 -0.6534957 4.185178 -5.3179538 -0.82771129 -2209.6059 0 179300 -2209.6059 -2209.6059 -1.5601385 -2.4819143 -1.0069696 -1.1915317 -2209.6059 0 179400 -2209.6059 -2209.6059 -0.17822719 -0.55388987 -0.22751773 0.24672604 -2209.6059 0 179500 -2209.6059 -2209.6059 -0.40497806 -0.33448365 -0.58102464 -0.29942588 -2209.6059 0 179600 -2209.6059 -2209.6059 -0.028614924 -0.017548409 -0.014239766 -0.054056596 -2209.6059 0 179689 -2209.6059 -2209.6059 -6.7934011e-06 3.1503927e-05 5.9186171e-05 -0.0001110703 -2209.6059 0 Loop time of 2.49264 on 1 procs for 848 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 = -2209.59595108 -2209.60587717 -2209.60587717 Force two-norm initial, final = 6.04453 3.57742e-07 Force max component initial, final = 5.78381 1.05863e-07 Final line search alpha, max atom move = 1 1.05863e-07 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8344 | 1.8344 | 1.8344 | 0.0 | 73.59 Neigh | 0.25819 | 0.25819 | 0.25819 | 0.0 | 10.36 Comm | 0.12882 | 0.12882 | 0.12882 | 0.0 | 5.17 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.04 Other | | 0.2699 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59656 ave 59656 max 59656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59656 Ave neighs/atom = 514.276 Neighbor list builds = 182 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179689 -2209.4442 -2209.4442 984.47373 -162.38032 9.1589634 3106.6426 -2209.4442 0 179700 -2209.4464 -2209.4464 -119.54578 -45.039015 -203.539 -110.05933 -2209.4464 0 179800 -2209.4469 -2209.4469 -10.445153 32.423998 -47.192777 -16.56668 -2209.4469 0 179900 -2209.4469 -2209.4469 -0.15711893 8.7082144 -6.6922621 -2.4873091 -2209.4469 0 180000 -2209.4469 -2209.4469 23.97358 13.998897 23.312595 34.609247 -2209.4469 0 180100 -2209.4469 -2209.4469 -0.23694923 -1.747229 -0.9141937 1.950575 -2209.4469 0 180200 -2209.4469 -2209.4469 -0.096857337 -0.4106397 -0.076466058 0.19653375 -2209.4469 0 180300 -2209.4469 -2209.4469 0.022418637 0.015134677 0.2923436 -0.24022237 -2209.4469 0 180400 -2209.4469 -2209.4469 -0.12966142 -0.30129234 -0.21851441 0.13082249 -2209.4469 0 180500 -2209.4469 -2209.4469 0.00049117863 -0.016085611 0.0090089165 0.0085502306 -2209.4469 0 180562 -2209.4469 -2209.4469 5.6578696e-06 3.7325009e-05 -5.4283996e-05 3.3932596e-05 -2209.4469 0 Loop time of 3.50766 on 1 procs for 873 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.44422725 -2209.44694317 -2209.44694317 Force two-norm initial, final = 3.08416 9.44179e-08 Force max component initial, final = 2.96141 5.175e-08 Final line search alpha, max atom move = 1 5.175e-08 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5777 | 2.5777 | 2.5777 | 0.0 | 73.49 Neigh | 0.42957 | 0.42957 | 0.42957 | 0.0 | 12.25 Comm | 0.12497 | 0.12497 | 0.12497 | 0.0 | 3.56 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.03 Other | | 0.3741 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59644 ave 59644 max 59644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59644 Ave neighs/atom = 514.172 Neighbor list builds = 177 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180562 -2209.4414 -2209.4414 53.894771 18.624645 13.343236 129.71643 -2209.4414 0 180600 -2209.4416 -2209.4416 20.717105 33.143772 45.821607 -16.814066 -2209.4416 0 180700 -2209.4416 -2209.4416 -5.0943164 -10.520077 -16.388087 11.625215 -2209.4416 0 180800 -2209.4416 -2209.4416 1.7541539 -0.0068405833 2.4413825 2.8279197 -2209.4416 0 180900 -2209.4416 -2209.4416 -0.10842242 -0.043363221 -0.11046079 -0.17144324 -2209.4416 0 181000 -2209.4416 -2209.4416 0.018787698 0.020021235 0.021745931 0.014595929 -2209.4416 0 181006 -2209.4416 -2209.4416 0.0020083397 -0.010615423 0.0038286444 0.012811798 -2209.4416 0 Loop time of 1.98077 on 1 procs for 444 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.44139695 -2209.44157346 -2209.44157346 Force two-norm initial, final = 0.251904 2.29052e-05 Force max component initial, final = 0.123662 1.22138e-05 Final line search alpha, max atom move = 1 1.22138e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3465 | 1.3465 | 1.3465 | 0.0 | 67.98 Neigh | 0.34975 | 0.34975 | 0.34975 | 0.0 | 17.66 Comm | 0.071626 | 0.071626 | 0.071626 | 0.0 | 3.62 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.03 Other | | 0.2122 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 Neighbor list builds = 144 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 : 181006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181006 -2209.5868 -2209.5868 -803.96493 278.36921 17.463291 -2707.7273 -2209.5868 0 181100 -2209.589 -2209.589 13.233467 0.85705124 10.072758 28.770591 -2209.589 0 181200 -2209.589 -2209.589 -7.7659671 -25.586964 48.89916 -46.610098 -2209.589 0 181300 -2209.589 -2209.589 -2.6401495 -5.3018947 -0.36663439 -2.2519194 -2209.589 0 181400 -2209.589 -2209.589 -2.5733697 -1.5197763 -3.9611077 -2.2392249 -2209.589 0 181500 -2209.589 -2209.589 -0.091153659 0.0043865502 -0.20679211 -0.071055414 -2209.589 0 181600 -2209.589 -2209.589 -0.046357904 -0.039477235 -0.16664605 0.067049569 -2209.589 0 181700 -2209.589 -2209.589 -0.010055605 -0.0041090817 -0.01149875 -0.014558983 -2209.589 0 181800 -2209.589 -2209.589 1.402606e-06 -6.8885471e-05 8.525213e-05 -1.2158841e-05 -2209.589 0 181831 -2209.589 -2209.589 1.2500945e-06 9.4934631e-07 -9.0094391e-07 3.7018812e-06 -2209.589 0 Loop time of 2.08519 on 1 procs for 825 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 = -2209.58675204 -2209.58900857 -2209.58900857 Force two-norm initial, final = 2.70362 4.25317e-09 Force max component initial, final = 2.58135 3.5291e-09 Final line search alpha, max atom move = 1 3.5291e-09 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5352 | 1.5352 | 1.5352 | 0.0 | 73.62 Neigh | 0.2543 | 0.2543 | 0.2543 | 0.0 | 12.20 Comm | 0.088477 | 0.088477 | 0.088477 | 0.0 | 4.24 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.05 Other | | 0.2059 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59616 ave 59616 max 59616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59616 Ave neighs/atom = 513.931 Neighbor list builds = 184 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181831 -2209.8822 -2209.8822 -1721.5545 487.59371 -72.838283 -5579.419 -2209.8822 0 181900 -2209.8908 -2209.8908 -107.07998 -369.18036 -148.78115 196.72156 -2209.8908 0 182000 -2209.8911 -2209.8911 -9.0009655 -22.096334 -25.708718 20.802156 -2209.8911 0 182100 -2209.8911 -2209.8911 0.14185095 -9.389379 15.423232 -5.6083001 -2209.8911 0 182200 -2209.8911 -2209.8911 -3.8020367 7.0110291 -16.7696 -1.6475395 -2209.8911 0 182300 -2209.8911 -2209.8911 1.9478796 4.098116 -0.31217491 2.0576977 -2209.8911 0 182400 -2209.8911 -2209.8911 -0.18765638 -0.16713238 -0.77617449 0.38033774 -2209.8911 0 182500 -2209.8911 -2209.8911 -0.12018813 0.64484211 -1.7449679 0.73956139 -2209.8911 0 182600 -2209.8911 -2209.8911 0.20021468 -0.49782814 0.29124553 0.80722664 -2209.8911 0 182660 -2209.8911 -2209.8911 -0.062032227 0.33303251 -0.10734539 -0.4117838 -2209.8911 0 Loop time of 2.31274 on 1 procs for 829 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 = -2209.8822364 -2209.89114855 -2209.89114855 Force two-norm initial, final = 5.54385 0.000518347 Force max component initial, final = 5.31867 0.000392538 Final line search alpha, max atom move = 1 0.000392538 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6579 | 1.6579 | 1.6579 | 0.0 | 71.69 Neigh | 0.37188 | 0.37188 | 0.37188 | 0.0 | 16.08 Comm | 0.095952 | 0.095952 | 0.095952 | 0.0 | 4.15 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.05 Other | | 0.1856 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 230 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 : 182660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182660 -2210.3327 -2210.3327 -2567.0901 704.1422 -99.912232 -8305.5001 -2210.3327 0 182700 -2210.3515 -2210.3515 190.18614 -8.1220327 452.10297 126.57749 -2210.3515 0 182800 -2210.3527 -2210.3527 -21.298864 -37.452512 -26.496622 0.052542982 -2210.3527 0 182900 -2210.3527 -2210.3527 -0.76573105 -3.0770823 3.9051723 -3.1252831 -2210.3527 0 183000 -2210.3527 -2210.3527 -0.90312008 4.4929016 -8.4204976 1.2182357 -2210.3527 0 183100 -2210.3527 -2210.3527 2.3346731 1.1589359 2.8277906 3.0172929 -2210.3527 0 183192 -2210.3527 -2210.3527 0.19696754 -0.28047047 0.089369019 0.78200406 -2210.3527 0 Loop time of 2.37345 on 1 procs for 532 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 = -2210.33268504 -2210.35272671 -2210.35272671 Force two-norm initial, final = 8.25103 0.000797955 Force max component initial, final = 7.91625 0.000745351 Final line search alpha, max atom move = 1 0.000745351 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4539 | 1.4539 | 1.4539 | 0.0 | 61.26 Neigh | 0.5495 | 0.5495 | 0.5495 | 0.0 | 23.15 Comm | 0.10773 | 0.10773 | 0.10773 | 0.0 | 4.54 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.03 Other | | 0.2615 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59608 ave 59608 max 59608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59608 Ave neighs/atom = 513.862 Neighbor list builds = 222 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183192 -2210.9446 -2210.9446 -3449.7825 858.72223 -137.75776 -11070.312 -2210.9446 0 183200 -2210.9689 -2210.9689 -377.39619 -391.29703 482.93912 -1223.8307 -2210.9689 0 183300 -2210.9804 -2210.9804 -40.095158 -34.546311 -18.933244 -66.80592 -2210.9804 0 183400 -2210.9806 -2210.9806 -65.022141 45.864131 -115.83358 -125.09697 -2210.9806 0 183500 -2210.9806 -2210.9806 0.57753941 1.5310454 1.7219601 -1.5203872 -2210.9806 0 183600 -2210.9806 -2210.9806 -1.8563534 -1.4121039 -5.5869844 1.4300282 -2210.9806 0 183700 -2210.9806 -2210.9806 0.26040964 0.14193628 0.15163798 0.48765464 -2210.9806 0 183800 -2210.9806 -2210.9806 -0.00045382687 -0.0063424553 0.0039560606 0.0010249141 -2210.9806 0 183900 -2210.9806 -2210.9806 4.4401368e-07 -3.7550767e-05 2.4750276e-06 3.6407781e-05 -2210.9806 0 184000 -2210.9806 -2210.9806 3.3108279e-07 5.7124408e-07 5.1187656e-07 -8.9872259e-08 -2210.9806 0 184057 -2210.9806 -2210.9806 8.7371107e-10 -3.0500802e-08 4.350087e-10 3.2686926e-08 -2210.9806 0 Loop time of 3.55836 on 1 procs for 865 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.94462908 -2210.98062401 -2210.98062401 Force two-norm initial, final = 10.9886 4.83426e-11 Force max component initial, final = 10.5493 3.11484e-11 Final line search alpha, max atom move = 1 3.11484e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6011 | 2.6011 | 2.6011 | 0.0 | 73.10 Neigh | 0.49563 | 0.49563 | 0.49563 | 0.0 | 13.93 Comm | 0.14318 | 0.14318 | 0.14318 | 0.0 | 4.02 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.03 Other | | 0.3171 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 192 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184057 -2211.7264 -2211.7264 -4308.255 953.61304 -162.86067 -13715.517 -2211.7264 0 184100 -2211.7789 -2211.7789 -315.64103 -479.57131 -87.489381 -379.8624 -2211.7789 0 184200 -2211.7829 -2211.7829 56.634228 54.326373 -23.939344 139.51565 -2211.7829 0 184300 -2211.783 -2211.783 25.81154 53.77678 -91.774796 115.43264 -2211.783 0 184400 -2211.783 -2211.783 -5.6328062 -9.4233453 -14.744285 7.2692114 -2211.783 0 184500 -2211.783 -2211.783 -2.9124402 1.7683409 -4.8788725 -5.626789 -2211.783 0 184600 -2211.783 -2211.783 -0.40194321 0.92446229 -2.0428848 -0.087407071 -2211.783 0 184677 -2211.783 -2211.783 0.28957666 -0.81233107 1.0364178 0.64464327 -2211.783 0 Loop time of 2.84262 on 1 procs for 620 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.72643139 -2211.7830007 -2211.7830007 Force two-norm initial, final = 13.6115 0.00151383 Force max component initial, final = 13.0664 0.000987057 Final line search alpha, max atom move = 1 0.000987057 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9661 | 1.9661 | 1.9661 | 0.0 | 69.17 Neigh | 0.59829 | 0.59829 | 0.59829 | 0.0 | 21.05 Comm | 0.058809 | 0.058809 | 0.058809 | 0.0 | 2.07 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.03 Other | | 0.2184 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59647 ave 59647 max 59647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59647 Ave neighs/atom = 514.198 Neighbor list builds = 224 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 : 184677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184677 -2212.6867 -2212.6867 -5205.2555 961.75774 -191.15115 -16386.373 -2212.6867 0 184700 -2212.7583 -2212.7583 210.93783 306.94986 530.36184 -204.49823 -2212.7583 0 184800 -2212.7683 -2212.7683 -431.93707 -361.62226 -2391.9834 1457.7944 -2212.7683 0 184900 -2212.7688 -2212.7688 0.34615271 -88.767018 -37.909769 127.71525 -2212.7688 0 185000 -2212.7688 -2212.7688 22.484885 17.189992 19.766195 30.498469 -2212.7688 0 185100 -2212.7688 -2212.7688 1.6833621 -0.63994181 4.1371173 1.5529109 -2212.7688 0 185200 -2212.7688 -2212.7688 0.049027987 -0.071850025 0.25729996 -0.038365973 -2212.7688 0 185300 -2212.7688 -2212.7688 0.0094556953 -0.81641182 0.34700273 0.49777618 -2212.7688 0 185400 -2212.7688 -2212.7688 0.023443045 0.25813551 0.2200151 -0.40782148 -2212.7688 0 185500 -2212.7688 -2212.7688 -0.0029792472 -0.40703654 0.077927769 0.32017103 -2212.7688 0 185600 -2212.7688 -2212.7688 -0.52467175 -0.36540533 -0.58236959 -0.62624032 -2212.7688 0 185675 -2212.7688 -2212.7688 -0.00064157605 0.078854927 -0.0064667716 -0.074312884 -2212.7688 0 Loop time of 4.11353 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 = -2212.68670173 -2212.76881282 -2212.76881282 Force two-norm initial, final = 16.2517 0.000113021 Force max component initial, final = 15.6054 7.50617e-05 Final line search alpha, max atom move = 1 7.50617e-05 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9282 | 2.9282 | 2.9282 | 0.0 | 71.18 Neigh | 0.57121 | 0.57121 | 0.57121 | 0.0 | 13.89 Comm | 0.18206 | 0.18206 | 0.18206 | 0.0 | 4.43 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Modify | 0.0012794 | 0.0012794 | 0.0012794 | 0.0 | 0.03 Other | | 0.4305 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 230 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185675 -2213.8333 -2213.8333 -6046.8977 902.60398 -156.66556 -18886.631 -2213.8333 0 185700 -2213.9332 -2213.9332 2127.4482 3659.6679 2500.125 222.55154 -2213.9332 0 185800 -2213.9447 -2213.9447 -24.509146 -49.848238 -72.335204 48.656003 -2213.9447 0 185900 -2213.945 -2213.945 48.249712 76.37029 -6.164334 74.543181 -2213.945 0 186000 -2213.945 -2213.945 -41.30795 -62.49753 -62.631732 1.205413 -2213.945 0 186100 -2213.945 -2213.945 -3.8739435 -11.503482 -1.391988 1.2736394 -2213.945 0 186200 -2213.945 -2213.945 0.26383102 0.85431121 0.63353113 -0.69634927 -2213.945 0 186300 -2213.945 -2213.945 -0.021602663 0.024901067 -0.079894044 -0.0098150126 -2213.945 0 186400 -2213.945 -2213.945 -0.012024068 -0.0093066037 -0.014198101 -0.0125675 -2213.945 0 186500 -2213.945 -2213.945 -0.0019497083 -0.00017051595 -0.003435921 -0.002242688 -2213.945 0 186600 -2213.945 -2213.945 -1.0940562e-05 -3.4423435e-06 -1.7452574e-05 -1.1926767e-05 -2213.945 0 186700 -2213.945 -2213.945 -2.8981182e-07 -1.7605861e-07 -4.8748436e-07 -2.0589249e-07 -2213.945 0 186724 -2213.945 -2213.945 2.1991613e-08 3.3297244e-08 2.4620345e-08 8.0572492e-09 -2213.945 0 Loop time of 4.4303 on 1 procs for 1049 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.83326612 -2213.94504094 -2213.94504094 Force two-norm initial, final = 18.7279 7.80134e-11 Force max component initial, final = 17.9789 3.16798e-11 Final line search alpha, max atom move = 1 3.16798e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1322 | 3.1322 | 3.1322 | 0.0 | 70.70 Neigh | 0.78382 | 0.78382 | 0.78382 | 0.0 | 17.69 Comm | 0.20234 | 0.20234 | 0.20234 | 0.0 | 4.57 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.01 Modify | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 0.03 Other | | 0.3102 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 Neighbor list builds = 286 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186724 -2215.1703 -2215.1703 -6856.6967 668.23311 -36.665187 -21201.658 -2215.1703 0 186800 -2215.3123 -2215.3123 -136.07649 -408.05857 -129.44434 129.27345 -2215.3123 0 186900 -2215.3141 -2215.3141 -38.187766 -101.54161 -33.589632 20.56794 -2215.3141 0 187000 -2215.3142 -2215.3142 -4.6861137 -7.0455089 -8.4349529 1.4221207 -2215.3142 0 187100 -2215.3143 -2215.3143 27.716967 39.072393 10.591744 33.486764 -2215.3143 0 187200 -2215.3143 -2215.3143 -0.06900422 0.47543887 -0.74329546 0.060843922 -2215.3143 0 187300 -2215.3143 -2215.3143 -0.036332391 -0.33558557 -0.31883888 0.54542727 -2215.3143 0 187354 -2215.3143 -2215.3143 0.16056261 -0.12486915 0.35881102 0.24774597 -2215.3143 0 Loop time of 2.85141 on 1 procs for 630 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.17031541 -2215.31425351 -2215.31425351 Force two-norm initial, final = 21.0193 0.000459315 Force max component initial, final = 20.173 0.00034124 Final line search alpha, max atom move = 1 0.00034124 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8714 | 1.8714 | 1.8714 | 0.0 | 65.63 Neigh | 0.56895 | 0.56895 | 0.56895 | 0.0 | 19.95 Comm | 0.12009 | 0.12009 | 0.12009 | 0.0 | 4.21 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.03 Other | | 0.29 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59822 ave 59822 max 59822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59822 Ave neighs/atom = 515.707 Neighbor list builds = 238 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187354 -2216.689 -2216.689 -7642.5009 239.80553 72.098815 -23239.407 -2216.689 0 187400 -2216.8581 -2216.8581 194.57476 915.303 -1027.3145 695.73579 -2216.8581 0 187500 -2216.8651 -2216.8651 3.9664918 145.79808 -131.25939 -2.639214 -2216.8651 0 187600 -2216.8652 -2216.8652 -11.268701 -16.117378 -10.85472 -6.8340062 -2216.8652 0 187700 -2216.8652 -2216.8652 -5.2557186 -27.519049 -2.6032795 14.355172 -2216.8652 0 187800 -2216.8652 -2216.8652 -2.3040326 -25.727318 12.49668 6.3185397 -2216.8652 0 187900 -2216.8652 -2216.8652 -0.074564788 -0.13357296 0.12260708 -0.21272848 -2216.8652 0 188000 -2216.8652 -2216.8652 0.010304418 -0.063465849 0.035017691 0.059361411 -2216.8652 0 188019 -2216.8652 -2216.8652 -0.0033523613 -0.011695297 -0.0022815888 0.0039198021 -2216.8652 0 Loop time of 2.94077 on 1 procs for 665 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.689042 -2216.86523378 -2216.86523378 Force two-norm initial, final = 23.0356 3.52369e-05 Force max component initial, final = 22.1 1.11143e-05 Final line search alpha, max atom move = 1 1.11143e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.966 | 1.966 | 1.966 | 0.0 | 66.85 Neigh | 0.70878 | 0.70878 | 0.70878 | 0.0 | 24.10 Comm | 0.069157 | 0.069157 | 0.069157 | 0.0 | 2.35 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.03 Other | | 0.1957 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 238 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188019 -2218.3615 -2218.3615 -8157.0131 -361.69391 317.41123 -24426.757 -2218.3615 0 188100 -2218.5601 -2218.5601 -152.75536 -339.15299 -222.23358 103.1205 -2218.5601 0 188200 -2218.562 -2218.562 48.577332 24.520623 -5.930122 127.14149 -2218.562 0 188300 -2218.5621 -2218.5621 -5.1107882 -6.2896057 -31.394259 22.3515 -2218.5621 0 188400 -2218.5621 -2218.5621 -3.2530912 -4.3727395 -3.2189914 -2.1675425 -2218.5621 0 188500 -2218.5621 -2218.5621 -12.639602 13.933295 -21.69622 -30.155882 -2218.5621 0 188600 -2218.5621 -2218.5621 0.38372666 1.8815588 -0.26502077 -0.46535809 -2218.5621 0 188700 -2218.5621 -2218.5621 -0.49948152 -0.44552533 -0.33058544 -0.72233379 -2218.5621 0 188800 -2218.5621 -2218.5621 -0.032323085 -0.044144029 -0.070645696 0.017820471 -2218.5621 0 188840 -2218.5621 -2218.5621 -0.025478751 -0.027211777 -0.02731579 -0.021908687 -2218.5621 0 Loop time of 3.58901 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 = -2218.3615431 -2218.56213374 -2218.56213374 Force two-norm initial, final = 24.2405 4.56677e-05 Force max component initial, final = 23.2156 2.59471e-05 Final line search alpha, max atom move = 1 2.59471e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5309 | 2.5309 | 2.5309 | 0.0 | 70.52 Neigh | 0.57458 | 0.57458 | 0.57458 | 0.0 | 16.01 Comm | 0.090451 | 0.090451 | 0.090451 | 0.0 | 2.52 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.03 Other | | 0.3918 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 253 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188840 -2220.1199 -2220.1199 -8371.7133 -1210.6969 732.30579 -24636.749 -2220.1199 0 188900 -2220.3225 -2220.3225 -1204.3053 -2716.3135 -766.47248 -130.12991 -2220.3225 0 189000 -2220.3283 -2220.3283 30.520232 108.32393 34.818972 -51.582201 -2220.3283 0 189100 -2220.3283 -2220.3283 -10.480405 -21.662001 -4.2686738 -5.5105404 -2220.3283 0 189200 -2220.3283 -2220.3283 -14.645978 6.228492 -40.709495 -9.4569303 -2220.3283 0 189300 -2220.3283 -2220.3283 -1.7720995 -0.68905663 -1.8102892 -2.8169528 -2220.3283 0 189400 -2220.3283 -2220.3283 -0.021407821 0.077080754 -0.43227428 0.29097007 -2220.3283 0 189500 -2220.3283 -2220.3283 -0.0051953751 -0.0078768633 0.00065553097 -0.008364793 -2220.3283 0 189600 -2220.3283 -2220.3283 -6.4160223e-05 -6.7795475e-05 -5.3499715e-05 -7.1185478e-05 -2220.3283 0 189700 -2220.3283 -2220.3283 9.0151815e-08 -2.2368827e-08 -2.3704442e-08 3.1652872e-07 -2220.3283 0 189701 -2220.3283 -2220.3283 -8.832079e-08 -1.030426e-07 -8.7426776e-08 -7.4492998e-08 -2220.3283 0 Loop time of 3.65291 on 1 procs for 861 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 = -2220.11991122 -2220.32833763 -2220.32833763 Force two-norm initial, final = 24.5017 1.95328e-10 Force max component initial, final = 23.4009 9.78039e-11 Final line search alpha, max atom move = 1 9.78039e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5282 | 2.5282 | 2.5282 | 0.0 | 69.21 Neigh | 0.57908 | 0.57908 | 0.57908 | 0.0 | 15.85 Comm | 0.17507 | 0.17507 | 0.17507 | 0.0 | 4.79 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.03 Other | | 0.3692 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59862 ave 59862 max 59862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59862 Ave neighs/atom = 516.052 Neighbor list builds = 244 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189701 -2221.8424 -2221.8424 -8075.6862 -2295.3082 1360.381 -23292.132 -2221.8424 0 189800 -2222.0281 -2222.0281 101.98076 -187.5299 284.65261 208.81957 -2222.0281 0 189900 -2222.0301 -2222.0301 -22.855565 -33.880005 -4.1917703 -30.49492 -2222.0301 0 190000 -2222.0301 -2222.0301 -0.71135257 23.630751 -3.5963905 -22.168418 -2222.0301 0 190100 -2222.0301 -2222.0301 2.4928795 6.8196093 -0.33990613 0.99893534 -2222.0301 0 190200 -2222.0301 -2222.0301 0.19317401 0.83586372 -0.53588244 0.27954074 -2222.0301 0 190300 -2222.0301 -2222.0301 -0.26053734 -0.29855743 0.34421509 -0.82726968 -2222.0301 0 190400 -2222.0301 -2222.0301 -0.14038524 -0.033372542 -0.32420969 -0.063573494 -2222.0301 0 190500 -2222.0301 -2222.0301 -0.08819128 -0.041424406 -0.094515214 -0.12863422 -2222.0301 0 190600 -2222.0301 -2222.0301 0.0010473019 -0.0049034985 0.0040271451 0.0040182592 -2222.0301 0 190700 -2222.0301 -2222.0301 8.9292067e-05 0.00025205155 -0.00016436491 0.00018018957 -2222.0301 0 190800 -2222.0301 -2222.0301 -1.3921183e-06 4.8120417e-06 1.1337001e-06 -1.0122097e-05 -2222.0301 0 190900 -2222.0301 -2222.0301 1.4196122e-07 3.5266111e-09 2.2371304e-07 1.9864401e-07 -2222.0301 0 190920 -2222.0301 -2222.0301 -4.8200231e-08 -1.5550427e-07 -7.4774837e-08 8.5678412e-08 -2222.0301 0 Loop time of 5.00005 on 1 procs for 1219 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.84238529 -2222.0301118 -2222.0301118 Force two-norm initial, final = 23.2815 1.98829e-10 Force max component initial, final = 22.1105 1.47522e-10 Final line search alpha, max atom move = 1 1.47522e-10 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7194 | 3.7194 | 3.7194 | 0.0 | 74.39 Neigh | 0.65376 | 0.65376 | 0.65376 | 0.0 | 13.08 Comm | 0.22006 | 0.22006 | 0.22006 | 0.0 | 4.40 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.01 Modify | 0.0016334 | 0.0016334 | 0.0016334 | 0.0 | 0.03 Other | | 0.4048 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59950 ave 59950 max 59950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59950 Ave neighs/atom = 516.81 Neighbor list builds = 235 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190920 -2223.3422 -2223.3422 -6944.2581 -3533.8099 2247.7466 -19546.711 -2223.3422 0 191000 -2223.4743 -2223.4743 -88.445087 525.03214 -666.20324 -124.16416 -2223.4743 0 191100 -2223.4763 -2223.4763 -7.3811466 21.535144 -32.744741 -10.933843 -2223.4763 0 191200 -2223.4763 -2223.4763 15.324101 8.951572 19.739071 17.281659 -2223.4763 0 191300 -2223.4763 -2223.4763 25.112131 17.984793 30.686299 26.665299 -2223.4763 0 191400 -2223.4763 -2223.4763 -3.2343109 -6.7242257 2.1068894 -5.0855964 -2223.4763 0 191500 -2223.4763 -2223.4763 -0.40301894 -2.0932803 0.84576069 0.038462759 -2223.4763 0 191600 -2223.4763 -2223.4763 -0.058232387 0.014652077 0.061537165 -0.2508864 -2223.4763 0 191700 -2223.4763 -2223.4763 0.0039357019 0.021978083 -0.01320325 0.0030322725 -2223.4763 0 191800 -2223.4763 -2223.4763 -2.620748e-05 -2.4920681e-05 -1.3517685e-05 -4.0184074e-05 -2223.4763 0 191900 -2223.4763 -2223.4763 -1.6080509e-07 4.9191234e-07 1.158073e-06 -2.1324007e-06 -2223.4763 0 191945 -2223.4763 -2223.4763 9.0106515e-08 -2.1122477e-08 1.4774581e-07 1.4369622e-07 -2223.4763 0 Loop time of 4.33855 on 1 procs for 1025 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.3421683 -2223.47631567 -2223.47631567 Force two-norm initial, final = 19.8488 2.62946e-10 Force max component initial, final = 18.545 1.40101e-10 Final line search alpha, max atom move = 1 1.40101e-10 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9966 | 2.9966 | 2.9966 | 0.0 | 69.07 Neigh | 0.73056 | 0.73056 | 0.73056 | 0.0 | 16.84 Comm | 0.18294 | 0.18294 | 0.18294 | 0.0 | 4.22 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Modify | 0.018018 | 0.018018 | 0.018018 | 0.0 | 0.42 Other | | 0.4101 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60035 ave 60035 max 60035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60035 Ave neighs/atom = 517.543 Neighbor list builds = 271 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191945 -2224.4009 -2224.4009 -4893.4584 -4672.3499 3477.2537 -13485.279 -2224.4009 0 192000 -2224.462 -2224.462 758.49377 291.17732 981.1789 1003.1251 -2224.462 0 192100 -2224.4644 -2224.4644 11.230017 17.528466 43.58366 -27.422074 -2224.4644 0 192200 -2224.4645 -2224.4645 23.214136 -51.043468 -2.4680179 123.15389 -2224.4645 0 192300 -2224.4645 -2224.4645 -4.9618284 -6.2673964 -5.6785899 -2.9394989 -2224.4645 0 192400 -2224.4645 -2224.4645 6.8623272 9.2151319 9.1393822 2.2324674 -2224.4645 0 192500 -2224.4645 -2224.4645 0.35424736 -2.5485117 0.097882328 3.5133715 -2224.4645 0 192570 -2224.4645 -2224.4645 0.44334449 0.39688186 0.2940906 0.63906101 -2224.4645 0 Loop time of 2.86992 on 1 procs for 625 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.40092301 -2224.46448695 -2224.46448695 Force two-norm initial, final = 14.5219 0.000787855 Force max component initial, final = 12.7885 0.00060609 Final line search alpha, max atom move = 1 0.00060609 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8141 | 1.8141 | 1.8141 | 0.0 | 63.21 Neigh | 0.71265 | 0.71265 | 0.71265 | 0.0 | 24.83 Comm | 0.15446 | 0.15446 | 0.15446 | 0.0 | 5.38 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.03 Other | | 0.1877 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 257 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192570 -2224.8547 -2224.8547 -2095.7536 -5423.2785 4661.6915 -5525.6737 -2224.8547 0 192600 -2224.8667 -2224.8667 258.66976 -113.82839 644.16006 245.67761 -2224.8667 0 192700 -2224.8676 -2224.8676 12.739113 18.21274 25.941761 -5.9371622 -2224.8676 0 192800 -2224.8676 -2224.8676 -8.8047827 -10.143145 -34.436721 18.165518 -2224.8676 0 192900 -2224.8676 -2224.8676 -3.9105101 4.3189622 -9.605744 -6.4447484 -2224.8676 0 193000 -2224.8677 -2224.8677 1.3463748 1.7701626 1.0054692 1.2634925 -2224.8677 0 193100 -2224.8677 -2224.8677 -0.29690012 -0.55052194 -0.20376931 -0.1364091 -2224.8677 0 193200 -2224.8677 -2224.8677 0.02760812 0.10146379 0.038245791 -0.056885226 -2224.8677 0 193236 -2224.8677 -2224.8677 0.010535951 -0.087037705 0.032795992 0.085849566 -2224.8677 0 Loop time of 2.92427 on 1 procs for 666 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.85468993 -2224.86765089 -2224.86765089 Force two-norm initial, final = 8.76022 0.000126591 Force max component initial, final = 5.23863 8.25213e-05 Final line search alpha, max atom move = 1 8.25213e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9351 | 1.9351 | 1.9351 | 0.0 | 66.17 Neigh | 0.56009 | 0.56009 | 0.56009 | 0.0 | 19.15 Comm | 0.10817 | 0.10817 | 0.10817 | 0.0 | 3.70 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.03 Other | | 0.3198 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60126 ave 60126 max 60126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60126 Ave neighs/atom = 518.328 Neighbor list builds = 216 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193236 -2224.7048 -2224.7048 773.01242 -5619.8569 5540.6573 2398.2368 -2224.7048 0 193300 -2224.7091 -2224.7091 24.681931 24.578283 24.026769 25.440739 -2224.7091 0 193400 -2224.7092 -2224.7092 -9.224442 -5.7919622 -9.5659475 -12.315416 -2224.7092 0 193500 -2224.7092 -2224.7092 7.0761388 10.23258 5.367671 5.6281652 -2224.7092 0 193600 -2224.7092 -2224.7092 -2.0770611 -2.6954211 -0.30330365 -3.2324584 -2224.7092 0 193700 -2224.7092 -2224.7092 0.25655681 0.25207042 1.3364092 -0.8188092 -2224.7092 0 193800 -2224.7092 -2224.7092 0.10557313 0.041024699 0.021625967 0.25406873 -2224.7092 0 193845 -2224.7092 -2224.7092 -0.00067144687 -0.00094308812 0.0018101296 -0.0028813821 -2224.7092 0 Loop time of 2.64329 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 = -2224.70480335 -2224.709196 -2224.709196 Force two-norm initial, final = 7.87964 4.92072e-06 Force max component initial, final = 5.32728 2.73132e-06 Final line search alpha, max atom move = 1 2.73132e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8726 | 1.8726 | 1.8726 | 0.0 | 70.84 Neigh | 0.44168 | 0.44168 | 0.44168 | 0.0 | 16.71 Comm | 0.084663 | 0.084663 | 0.084663 | 0.0 | 3.20 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.03 Other | | 0.2433 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 176 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193845 -2224.0051 -2224.0051 3740.9368 751.97813 396.55824 10074.274 -2224.0051 0 193900 -2224.0347 -2224.0347 -593.98934 -1078.7259 -413.34049 -289.90164 -2224.0347 0 194000 -2224.0357 -2224.0357 -45.817532 -21.823357 -50.424768 -65.204472 -2224.0357 0 194100 -2224.0358 -2224.0358 2.8260818 4.0934571 12.983693 -8.5989053 -2224.0358 0 194200 -2224.0358 -2224.0358 -1.6004155 -1.1755026 -1.5265257 -2.0992184 -2224.0358 0 194300 -2224.0358 -2224.0358 -1.9114833 -0.5658902 -4.113012 -1.0555476 -2224.0358 0 194400 -2224.0358 -2224.0358 -0.13338458 -0.18525541 0.017077444 -0.23197577 -2224.0358 0 194453 -2224.0358 -2224.0358 0.088626254 0.020528187 0.11814499 0.12720558 -2224.0358 0 Loop time of 2.73035 on 1 procs for 608 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 = -2224.00509352 -2224.03576579 -2224.03576579 Force two-norm initial, final = 10.0647 0.00016686 Force max component initial, final = 9.55019 0.000120582 Final line search alpha, max atom move = 1 0.000120582 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8775 | 1.8775 | 1.8775 | 0.0 | 68.76 Neigh | 0.51259 | 0.51259 | 0.51259 | 0.0 | 18.77 Comm | 0.089171 | 0.089171 | 0.089171 | 0.0 | 3.27 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.03 Other | | 0.2501 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60046 ave 60046 max 60046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60046 Ave neighs/atom = 517.638 Neighbor list builds = 206 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194453 -2223.3183 -2223.3183 3746.1088 -4660.194 5358.8717 10539.649 -2223.3183 0 194500 -2223.3512 -2223.3512 392.07638 -310.9606 1166.3398 320.84991 -2223.3512 0 194600 -2223.3524 -2223.3524 38.366932 45.95671 32.512585 36.631502 -2223.3524 0 194700 -2223.3525 -2223.3525 5.6200599 9.185664 -6.0264222 13.700938 -2223.3525 0 194800 -2223.3525 -2223.3525 1.960391 13.029369 -14.80471 7.656515 -2223.3525 0 194900 -2223.3525 -2223.3525 0.71010912 1.4588426 1.3005667 -0.62908195 -2223.3525 0 195000 -2223.3525 -2223.3525 0.03444 -0.39808152 0.11176457 0.38963695 -2223.3525 0 195100 -2223.3525 -2223.3525 0.00073314207 -0.020227655 -0.013863967 0.036291049 -2223.3525 0 195200 -2223.3525 -2223.3525 -0.00022476792 0.00051052683 -0.0011176125 -6.7218064e-05 -2223.3525 0 195294 -2223.3525 -2223.3525 1.0010392e-07 1.0067555e-07 1.2403116e-07 7.5605065e-08 -2223.3525 0 Loop time of 3.5112 on 1 procs for 841 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.31828361 -2223.35246187 -2223.35246187 Force two-norm initial, final = 12.4695 3.57137e-10 Force max component initial, final = 9.99336 1.17608e-10 Final line search alpha, max atom move = 1 1.17608e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3892 | 2.3892 | 2.3892 | 0.0 | 68.04 Neigh | 0.5823 | 0.5823 | 0.5823 | 0.0 | 16.58 Comm | 0.12222 | 0.12222 | 0.12222 | 0.0 | 3.48 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.03 Other | | 0.4162 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 190 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195294 -2222.449 -2222.449 4729.2623 -4136.4184 5059.3324 13264.873 -2222.449 0 195300 -2222.4841 -2222.4841 498.24747 -1708.7282 3832.7103 -629.2397 -2222.4841 0 195400 -2222.5006 -2222.5006 33.22032 42.856443 49.120956 7.6835613 -2222.5006 0 195500 -2222.5006 -2222.5006 -14.621418 -15.660988 4.7546758 -32.957942 -2222.5006 0 195600 -2222.5006 -2222.5006 -33.119441 -40.560614 -72.782585 13.984878 -2222.5006 0 195700 -2222.5006 -2222.5006 2.2361079 -1.7631024 4.4275294 4.0438966 -2222.5006 0 195800 -2222.5006 -2222.5006 -2.2857223 -4.3584999 -2.383845 -0.11482214 -2222.5006 0 195900 -2222.5006 -2222.5006 0.12044657 0.16827421 -0.47158295 0.66464846 -2222.5006 0 196000 -2222.5006 -2222.5006 -0.81788106 -0.7769042 -0.8730553 -0.80368367 -2222.5006 0 196100 -2222.5006 -2222.5006 0.0039176413 -0.010708675 0.020416651 0.0020449478 -2222.5006 0 196200 -2222.5006 -2222.5006 0.00068166826 -0.0027302615 0.003656623 0.0011186433 -2222.5006 0 196234 -2222.5006 -2222.5006 0.00031982607 0.00024911099 -1.084854e-05 0.00072121575 -2222.5006 0 Loop time of 3.91953 on 1 procs for 940 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.44904686 -2222.50060932 -2222.50060932 Force two-norm initial, final = 14.5838 2.83568e-06 Force max component initial, final = 12.5799 6.83932e-07 Final line search alpha, max atom move = 1 6.83932e-07 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8482 | 2.8482 | 2.8482 | 0.0 | 72.67 Neigh | 0.53236 | 0.53236 | 0.53236 | 0.0 | 13.58 Comm | 0.10988 | 0.10988 | 0.10988 | 0.0 | 2.80 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.01 Modify | 0.0012345 | 0.0012345 | 0.0012345 | 0.0 | 0.03 Other | | 0.4275 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 205 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196234 -2221.5782 -2221.5782 4930.0998 -3466.7407 4487.6117 13769.429 -2221.5782 0 196300 -2221.6303 -2221.6303 357.89717 373.18043 429.45228 271.05879 -2221.6303 0 196400 -2221.6319 -2221.6319 -72.904468 97.694082 40.403712 -356.8112 -2221.6319 0 196500 -2221.6319 -2221.6319 -0.82641761 -2.5000088 0.34628479 -0.32552881 -2221.6319 0 196600 -2221.6319 -2221.6319 -15.203578 -58.183642 -6.8649398 19.437849 -2221.6319 0 196697 -2221.632 -2221.632 -0.084419901 0.034337018 -0.1072264 -0.18037032 -2221.632 0 Loop time of 2.3033 on 1 procs for 463 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.57824665 -2221.63195016 -2221.63195016 Force two-norm initial, final = 14.7085 0.000478563 Force max component initial, final = 13.0618 0.000171092 Final line search alpha, max atom move = 1 0.000171092 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4105 | 1.4105 | 1.4105 | 0.0 | 61.24 Neigh | 0.63102 | 0.63102 | 0.63102 | 0.0 | 27.40 Comm | 0.073923 | 0.073923 | 0.073923 | 0.0 | 3.21 Output | 0.01629 | 0.01629 | 0.01629 | 0.0 | 0.71 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.03 Other | | 0.1709 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59915 ave 59915 max 59915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59915 Ave neighs/atom = 516.509 Neighbor list builds = 226 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 : 196697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196697 -2220.8008 -2220.8008 4496.2417 -2801.8175 3728.5641 12561.979 -2220.8008 0 196700 -2220.8068 -2220.8068 4768.1127 2342.6019 719.5206 11242.216 -2220.8068 0 196800 -2220.8443 -2220.8443 -535.74303 -679.57803 -21.968209 -905.68285 -2220.8443 0 196900 -2220.8451 -2220.8451 16.095197 1.006315 29.216526 18.062749 -2220.8451 0 197000 -2220.8451 -2220.8451 0.25896275 -7.2025996 3.2549132 4.7245746 -2220.8451 0 197100 -2220.8451 -2220.8451 -2.2239026 1.205276 -3.971248 -3.9057358 -2220.8451 0 197200 -2220.8451 -2220.8451 -1.0132578 0.87556658 -1.893798 -2.0215419 -2220.8451 0 197300 -2220.8451 -2220.8451 -0.17578756 0.40543839 -0.96520859 0.032407509 -2220.8451 0 197400 -2220.8451 -2220.8451 -0.28758807 -0.45829425 -0.22559706 -0.1788729 -2220.8451 0 197500 -2220.8451 -2220.8451 0.0025072688 -0.0022090211 0.0057312297 0.0039995978 -2220.8451 0 197600 -2220.8451 -2220.8451 -7.8276835e-07 -3.5768738e-06 8.1626899e-06 -6.9341211e-06 -2220.8451 0 197626 -2220.8451 -2220.8451 8.9809616e-08 1.4803668e-07 1.6119137e-07 -3.9799207e-08 -2220.8451 0 Loop time of 4.01692 on 1 procs for 929 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.80075988 -2220.84510443 -2220.84510443 Force two-norm initial, final = 13.2447 1.01318e-09 Force max component initial, final = 11.9197 2.54655e-10 Final line search alpha, max atom move = 1 2.54655e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8766 | 2.8766 | 2.8766 | 0.0 | 71.61 Neigh | 0.58193 | 0.58193 | 0.58193 | 0.0 | 14.49 Comm | 0.20495 | 0.20495 | 0.20495 | 0.0 | 5.10 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.03 Other | | 0.3519 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59911 ave 59911 max 59911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59911 Ave neighs/atom = 516.474 Neighbor list builds = 225 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197626 -2220.1675 -2220.1675 3676.3592 -2127.7394 2887.9493 10268.868 -2220.1675 0 197700 -2220.1972 -2220.1972 -62.117958 -55.324328 151.01705 -282.0466 -2220.1972 0 197800 -2220.1976 -2220.1976 -11.873517 -15.348158 -29.497205 9.2248134 -2220.1976 0 197900 -2220.1977 -2220.1977 -3.9855465 -1.0184899 -9.5433121 -1.3948374 -2220.1977 0 198000 -2220.1977 -2220.1977 0.29917992 1.8415149 0.17603842 -1.1200135 -2220.1977 0 198100 -2220.1977 -2220.1977 -1.5866326 -1.5707676 2.3584225 -5.5475528 -2220.1977 0 198200 -2220.1977 -2220.1977 -0.15963311 0.05509658 -0.096988807 -0.43700712 -2220.1977 0 198300 -2220.1977 -2220.1977 -0.56423035 -0.38466297 -0.35447627 -0.95355181 -2220.1977 0 198400 -2220.1977 -2220.1977 -0.090471122 -0.12022312 -0.25769525 0.106505 -2220.1977 0 198415 -2220.1977 -2220.1977 -0.30456175 -0.29072163 -0.48339512 -0.13956851 -2220.1977 0 Loop time of 3.35234 on 1 procs for 789 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.16754106 -2220.19765364 -2220.19765364 Force two-norm initial, final = 10.7622 0.000557157 Force max component initial, final = 9.74631 0.000458879 Final line search alpha, max atom move = 1 0.000458879 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2757 | 2.2757 | 2.2757 | 0.0 | 67.88 Neigh | 0.52056 | 0.52056 | 0.52056 | 0.0 | 15.53 Comm | 0.13056 | 0.13056 | 0.13056 | 0.0 | 3.89 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.03 Other | | 0.4242 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59859 ave 59859 max 59859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59859 Ave neighs/atom = 516.026 Neighbor list builds = 177 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198415 -2219.7039 -2219.7039 2683.5559 -1516.4356 2015.458 7551.6455 -2219.7039 0 198500 -2219.7202 -2219.7202 86.02919 -95.775221 217.98955 135.87324 -2219.7202 0 198600 -2219.7204 -2219.7204 -15.102244 -15.866932 -21.967922 -7.4718787 -2219.7204 0 198700 -2219.7204 -2219.7204 4.3074269 3.1787033 1.2881559 8.4554214 -2219.7204 0 198800 -2219.7204 -2219.7204 3.524009 5.5004582 10.73049 -5.6589212 -2219.7204 0 198900 -2219.7204 -2219.7204 -1.4205678 -1.9800297 -0.51377748 -1.7678962 -2219.7204 0 198957 -2219.7204 -2219.7204 -0.15677583 -0.089490826 -0.20614124 -0.17469542 -2219.7204 0 Loop time of 2.53573 on 1 procs for 542 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.70388915 -2219.72043822 -2219.72043822 Force two-norm initial, final = 7.88119 0.000284388 Force max component initial, final = 7.1689 0.000195721 Final line search alpha, max atom move = 1 0.000195721 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7176 | 1.7176 | 1.7176 | 0.0 | 67.74 Neigh | 0.54064 | 0.54064 | 0.54064 | 0.0 | 21.32 Comm | 0.080931 | 0.080931 | 0.080931 | 0.0 | 3.19 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.03 Other | | 0.1956 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 224 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198957 -2219.4229 -2219.4229 1588.6874 -949.4316 1153.753 4561.7409 -2219.4229 0 199000 -2219.4288 -2219.4288 -29.516802 89.792692 -164.3652 -13.9779 -2219.4288 0 199100 -2219.4292 -2219.4292 -11.018751 15.375336 -6.0700971 -42.361491 -2219.4292 0 199200 -2219.4292 -2219.4292 -9.5469335 -9.5256431 10.861304 -29.976461 -2219.4292 0 199300 -2219.4292 -2219.4292 4.7938914 0.060360043 9.8787391 4.4425751 -2219.4292 0 199400 -2219.4292 -2219.4292 1.487395 2.3042879 1.50504 0.65285694 -2219.4292 0 199500 -2219.4292 -2219.4292 -0.059658971 -2.7056622 1.5533953 0.97329004 -2219.4292 0 199591 -2219.4292 -2219.4292 -0.074407628 0.38137642 -0.40885305 -0.19574625 -2219.4292 0 Loop time of 2.9345 on 1 procs for 634 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 = -2219.42287422 -2219.42917394 -2219.42917394 Force two-norm initial, final = 4.75873 0.000685386 Force max component initial, final = 4.33124 0.000388227 Final line search alpha, max atom move = 1 0.000388227 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.903 | 1.903 | 1.903 | 0.0 | 64.85 Neigh | 0.65824 | 0.65824 | 0.65824 | 0.0 | 22.43 Comm | 0.13383 | 0.13383 | 0.13383 | 0.0 | 4.56 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.03 Other | | 0.2384 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 256 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199591 -2219.3289 -2219.3289 528.94958 -330.31794 382.22523 1534.9415 -2219.3289 0 199600 -2219.3296 -2219.3296 -371.49794 616.94143 -749.95717 -981.47807 -2219.3296 0 199700 -2219.3298 -2219.3298 6.1266006 11.71695 22.327469 -15.664618 -2219.3298 0 199800 -2219.3298 -2219.3298 3.0394231 37.490351 -2.1278427 -26.244239 -2219.3298 0 199900 -2219.3298 -2219.3298 -0.023009288 -2.8309687 0.18697058 2.5749702 -2219.3298 0 200000 -2219.3298 -2219.3298 -0.47090697 -0.82293469 -0.08464853 -0.50513768 -2219.3298 0 200100 -2219.3298 -2219.3298 0.00034364172 0.00056633313 0.00193352 -0.001468928 -2219.3298 0 200200 -2219.3298 -2219.3298 8.9543237e-05 -2.5700613e-05 8.6754271e-05 0.00020757605 -2219.3298 0 200241 -2219.3298 -2219.3298 -7.6110662e-05 -0.00012398175 -0.0001458605 4.1510264e-05 -2219.3298 0 Loop time of 2.66868 on 1 procs for 650 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.32889914 -2219.32983026 -2219.32983026 Force two-norm initial, final = 1.62131 1.86625e-07 Force max component initial, final = 1.45752 1.38508e-07 Final line search alpha, max atom move = 1 1.38508e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8738 | 1.8738 | 1.8738 | 0.0 | 70.21 Neigh | 0.36014 | 0.36014 | 0.36014 | 0.0 | 13.49 Comm | 0.09316 | 0.09316 | 0.09316 | 0.0 | 3.49 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.013028 | 0.013028 | 0.013028 | 0.0 | 0.49 Other | | 0.3284 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 Neighbor list builds = 138 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200241 -2219.4234 -2219.4234 -538.01155 237.69156 -381.59454 -1470.1317 -2219.4234 0 200300 -2219.4242 -2219.4242 -23.724736 5.2975713 12.390678 -88.862457 -2219.4242 0 200400 -2219.4242 -2219.4242 -15.12885 -12.970775 -32.454645 0.038870823 -2219.4242 0 200500 -2219.4242 -2219.4242 0.12907625 0.40010861 -0.76829632 0.75541644 -2219.4242 0 200600 -2219.4242 -2219.4242 6.2230456 2.6427609 2.9406836 13.085692 -2219.4242 0 200700 -2219.4242 -2219.4242 0.069869104 -0.023106902 0.52909381 -0.29637959 -2219.4242 0 200800 -2219.4242 -2219.4242 0.039354722 -0.0098077371 0.042844851 0.085027053 -2219.4242 0 200823 -2219.4242 -2219.4242 -0.10184906 -0.11575753 -0.054463508 -0.13532615 -2219.4242 0 Loop time of 2.50659 on 1 procs for 582 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.42341374 -2219.42422255 -2219.42422255 Force two-norm initial, final = 1.53513 0.000181241 Force max component initial, final = 1.39603 0.000128505 Final line search alpha, max atom move = 1 0.000128505 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6022 | 1.6022 | 1.6022 | 0.0 | 63.92 Neigh | 0.48884 | 0.48884 | 0.48884 | 0.0 | 19.50 Comm | 0.11521 | 0.11521 | 0.11521 | 0.0 | 4.60 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.03 Other | | 0.2993 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 172 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200823 -2219.7052 -2219.7052 -1454.27 951.803 -1044.5488 -4270.0641 -2219.7052 0 200900 -2219.7109 -2219.7109 -7.0218486 -8.932377 -35.634771 23.501603 -2219.7109 0 201000 -2219.7109 -2219.7109 7.9356594 25.112154 5.5169303 -6.8221059 -2219.7109 0 201100 -2219.7109 -2219.7109 -6.8533226 -9.657294 -3.673321 -7.2293528 -2219.7109 0 201200 -2219.7109 -2219.7109 2.1793143 1.3547792 8.035172 -2.8520082 -2219.7109 0 201300 -2219.7109 -2219.7109 -0.17117579 -0.32021075 -0.86020686 0.66689024 -2219.7109 0 201400 -2219.7109 -2219.7109 0.03612462 0.31893269 -0.33827784 0.12771901 -2219.7109 0 201500 -2219.7109 -2219.7109 0.011513728 0.36269472 -0.27377011 -0.054383432 -2219.7109 0 201600 -2219.7109 -2219.7109 0.00038338511 -0.0059234528 -0.010045482 0.01711909 -2219.7109 0 201700 -2219.7109 -2219.7109 -2.3100454e-05 -3.6051627e-05 -3.7517051e-05 4.2673154e-06 -2219.7109 0 201750 -2219.7109 -2219.7109 -6.6821168e-06 -5.1210747e-06 2.2542336e-06 -1.7179509e-05 -2219.7109 0 Loop time of 3.65588 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 = -2219.70519289 -2219.71092595 -2219.71092595 Force two-norm initial, final = 4.45493 1.71781e-08 Force max component initial, final = 4.0547 1.63133e-08 Final line search alpha, max atom move = 1 1.63133e-08 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8059 | 2.8059 | 2.8059 | 0.0 | 76.75 Neigh | 0.34841 | 0.34841 | 0.34841 | 0.0 | 9.53 Comm | 0.11583 | 0.11583 | 0.11583 | 0.0 | 3.17 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.03 Other | | 0.3843 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 148 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201750 -2220.169 -2220.169 -2465.6198 1438.7389 -1851.2225 -6984.3758 -2220.169 0 201800 -2220.1837 -2220.1837 -169.69991 -125.82018 -232.29313 -150.98642 -2220.1837 0 201900 -2220.1842 -2220.1842 -1.1599439 -4.2575122 10.142257 -9.3645761 -2220.1842 0 202000 -2220.1842 -2220.1842 3.5247951 7.2209961 -0.8216987 4.1750878 -2220.1842 0 202100 -2220.1842 -2220.1842 -7.2820018 -14.175562 1.148753 -8.8191967 -2220.1842 0 202200 -2220.1842 -2220.1842 -0.10577606 0.12217674 -0.48899595 0.049491036 -2220.1842 0 202300 -2220.1842 -2220.1842 -0.018902679 0.019041621 -0.091811009 0.016061352 -2220.1842 0 202400 -2220.1842 -2220.1842 -0.0082677621 -0.0060113738 -0.0081463367 -0.010645576 -2220.1842 0 202410 -2220.1842 -2220.1842 -0.0029673793 0.00010440994 -0.0086690842 -0.00033746358 -2220.1842 0 Loop time of 2.79361 on 1 procs for 660 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.16899778 -2220.1842198 -2220.1842198 Force two-norm initial, final = 7.28897 1.20668e-05 Force max component initial, final = 6.6315 8.22997e-06 Final line search alpha, max atom move = 1 8.22997e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.867 | 1.867 | 1.867 | 0.0 | 66.83 Neigh | 0.46136 | 0.46136 | 0.46136 | 0.0 | 16.51 Comm | 0.099351 | 0.099351 | 0.099351 | 0.0 | 3.56 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.03 Other | | 0.3648 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59789 ave 59789 max 59789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59789 Ave neighs/atom = 515.422 Neighbor list builds = 168 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 : 202410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202410 -2220.8007 -2220.8007 -3346.6996 1934.3995 -2579.9746 -9394.5236 -2220.8007 0 202500 -2220.8282 -2220.8282 318.62887 671.48829 239.08589 45.312439 -2220.8282 0 202600 -2220.8285 -2220.8285 -7.0799983 -6.5712629 -7.3241928 -7.344539 -2220.8285 0 202700 -2220.8285 -2220.8285 9.2878272 14.13421 3.4542553 10.275016 -2220.8285 0 202800 -2220.8285 -2220.8285 -1.1695616 -1.1350291 -1.8004161 -0.57323954 -2220.8285 0 202900 -2220.8285 -2220.8285 -7.7465452 -8.2867084 -4.4592152 -10.493712 -2220.8285 0 202998 -2220.8285 -2220.8285 0.10341063 0.18938779 0.36694263 -0.24609852 -2220.8285 0 Loop time of 2.64497 on 1 procs for 588 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.80073853 -2220.82853858 -2220.82853858 Force two-norm initial, final = 9.82219 0.000550374 Force max component initial, final = 8.91847 0.000348286 Final line search alpha, max atom move = 1 0.000348286 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8009 | 1.8009 | 1.8009 | 0.0 | 68.09 Neigh | 0.54656 | 0.54656 | 0.54656 | 0.0 | 20.66 Comm | 0.091085 | 0.091085 | 0.091085 | 0.0 | 3.44 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.03 Other | | 0.2054 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 Neighbor list builds = 202 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202998 -2221.5733 -2221.5733 -4029.2034 2495.2669 -3274.1482 -11308.729 -2221.5733 0 203000 -2221.576 -2221.576 -1829.3235 -3239.5316 -2233.6801 -14.75883 -2221.576 0 203100 -2221.6138 -2221.6138 -234.0311 -375.48329 -363.50324 36.89324 -2221.6138 0 203200 -2221.614 -2221.614 80.723919 66.627855 61.656737 113.88717 -2221.614 0 203300 -2221.6141 -2221.6141 -0.32047893 -0.57039053 2.2842749 -2.6753211 -2221.6141 0 203400 -2221.6141 -2221.6141 19.962109 30.856085 8.5267509 20.503491 -2221.6141 0 203500 -2221.6141 -2221.6141 -0.0083101914 -0.0018450525 -0.015328562 -0.00775696 -2221.6141 0 203575 -2221.6141 -2221.6141 -8.2394996e-05 -8.8093127e-05 0.00014757268 -0.00030666454 -2221.6141 0 Loop time of 2.72641 on 1 procs for 577 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 = -2221.57331036 -2221.61406665 -2221.61406665 Force two-norm initial, final = 11.8935 5.35121e-07 Force max component initial, final = 10.7334 2.91075e-07 Final line search alpha, max atom move = 1 2.91075e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8418 | 1.8418 | 1.8418 | 0.0 | 67.55 Neigh | 0.5874 | 0.5874 | 0.5874 | 0.0 | 21.54 Comm | 0.10585 | 0.10585 | 0.10585 | 0.0 | 3.88 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.03 Other | | 0.1904 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59771 ave 59771 max 59771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59771 Ave neighs/atom = 515.267 Neighbor list builds = 224 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203575 -2222.4361 -2222.4361 -4391.1157 3071.8136 -3951.9399 -12293.221 -2222.4361 0 203600 -2222.4809 -2222.4809 319.22221 260.36352 1896.3229 -1199.0198 -2222.4809 0 203700 -2222.4854 -2222.4854 193.5017 715.05131 -26.418534 -108.12769 -2222.4854 0 203800 -2222.4856 -2222.4856 -5.2318928 2.3612634 -9.7525196 -8.3044222 -2222.4856 0 203900 -2222.4856 -2222.4856 -5.1416751 -14.630726 -19.607726 18.813427 -2222.4856 0 204000 -2222.4856 -2222.4856 0.04780037 -0.12491803 0.20395932 0.064359815 -2222.4856 0 204100 -2222.4856 -2222.4856 0.1651591 0.77144169 -0.62075884 0.34479444 -2222.4856 0 204200 -2222.4856 -2222.4856 0.017331926 0.0099178523 0.026697752 0.015380173 -2222.4856 0 204262 -2222.4856 -2222.4856 0.0012554914 0.00051519471 0.0019960301 0.0012552493 -2222.4856 0 Loop time of 2.91358 on 1 procs for 687 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.43605489 -2222.48559361 -2222.48559361 Force two-norm initial, final = 13.1113 2.3307e-06 Force max component initial, final = 11.6648 1.89363e-06 Final line search alpha, max atom move = 1 1.89363e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1087 | 2.1087 | 2.1087 | 0.0 | 72.37 Neigh | 0.40178 | 0.40178 | 0.40178 | 0.0 | 13.79 Comm | 0.14516 | 0.14516 | 0.14516 | 0.0 | 4.98 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.03 Other | | 0.2568 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 171 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204262 -2223.2979 -2223.2979 -4292.0205 3703.5437 -4495.1406 -12084.465 -2223.2979 0 204300 -2223.3432 -2223.3432 -220.66599 -120.3539 -297.47835 -244.16571 -2223.3432 0 204400 -2223.3461 -2223.3461 -616.4882 -276.15211 -877.07547 -696.23703 -2223.3461 0 204500 -2223.3462 -2223.3462 -9.2631613 -44.940453 0.50602522 16.644944 -2223.3462 0 204600 -2223.3462 -2223.3462 -11.590988 -9.7871896 -5.196923 -19.78885 -2223.3462 0 204700 -2223.3462 -2223.3462 0.18111831 0.26131727 -0.024543818 0.30658149 -2223.3462 0 204800 -2223.3462 -2223.3462 0.075342735 0.062845331 0.080560883 0.08262199 -2223.3462 0 204900 -2223.3462 -2223.3462 0.0082414098 -0.010098521 0.016369774 0.018452976 -2223.3462 0 205000 -2223.3462 -2223.3462 6.1247629e-05 -5.183751e-05 0.0002057509 2.9829496e-05 -2223.3462 0 205061 -2223.3462 -2223.3462 -2.3867255e-06 -4.1119406e-06 -7.4008302e-07 -2.308153e-06 -2223.3462 0 Loop time of 3.4884 on 1 procs for 799 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.29786811 -2223.34618489 -2223.34618489 Force two-norm initial, final = 13.2239 4.54442e-09 Force max component initial, final = 11.4636 3.89898e-09 Final line search alpha, max atom move = 1 3.89898e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4238 | 2.4238 | 2.4238 | 0.0 | 69.48 Neigh | 0.55165 | 0.55165 | 0.55165 | 0.0 | 15.81 Comm | 0.21791 | 0.21791 | 0.21791 | 0.0 | 6.25 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.03 Other | | 0.2937 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59766 ave 59766 max 59766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59766 Ave neighs/atom = 515.224 Neighbor list builds = 226 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205061 -2224.0135 -2224.0135 -3449.3754 4293.8353 -4847.9094 -9794.0522 -2224.0135 0 205100 -2224.0448 -2224.0448 -142.83213 -87.71829 -196.72554 -144.05256 -2224.0448 0 205200 -2224.0466 -2224.0466 -62.980253 -171.40808 38.616166 -56.148848 -2224.0466 0 205300 -2224.0466 -2224.0466 -59.789493 -40.437883 -50.165207 -88.765388 -2224.0466 0 205400 -2224.0466 -2224.0466 -1.6481783 -4.8132256 1.0792209 -1.2105301 -2224.0466 0 205500 -2224.0466 -2224.0466 1.6148242 1.3491797 4.9667701 -1.471477 -2224.0466 0 205600 -2224.0466 -2224.0466 0.019764783 -0.1036405 0.27196682 -0.10903198 -2224.0466 0 205700 -2224.0466 -2224.0466 0.0036824909 0.01134528 0.00096840843 -0.0012662158 -2224.0466 0 205800 -2224.0466 -2224.0466 -7.7790673e-07 -4.1601591e-05 4.6174256e-05 -6.9063852e-06 -2224.0466 0 205900 -2224.0466 -2224.0466 -1.3839022e-07 -1.2507282e-07 -2.2535538e-07 -6.4742468e-08 -2224.0466 0 205909 -2224.0466 -2224.0466 8.0193745e-08 4.0916912e-08 8.4924022e-08 1.147403e-07 -2224.0466 0 Loop time of 3.69016 on 1 procs for 848 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.01351537 -2224.04662914 -2224.04662914 Force two-norm initial, final = 11.5252 1.99063e-10 Force max component initial, final = 9.28846 1.08824e-10 Final line search alpha, max atom move = 1 1.08824e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6055 | 2.6055 | 2.6055 | 0.0 | 70.61 Neigh | 0.60049 | 0.60049 | 0.60049 | 0.0 | 16.27 Comm | 0.14298 | 0.14298 | 0.14298 | 0.0 | 3.87 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.03 Other | | 0.3399 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 228 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205909 -2224.3875 -2224.3875 -1642.9255 4794.6052 -4862.3363 -4861.0453 -2224.3875 0 206000 -2224.3976 -2224.3976 66.863611 -43.360748 203.03692 40.914655 -2224.3976 0 206100 -2224.3978 -2224.3978 -9.8393706 -6.9953435 -9.0159055 -13.506863 -2224.3978 0 206200 -2224.3978 -2224.3978 -11.62828 -17.855788 -11.628548 -5.4005043 -2224.3978 0 206300 -2224.3978 -2224.3978 -0.53348464 1.2493138 0.13852121 -2.9882889 -2224.3978 0 206400 -2224.3978 -2224.3978 -0.068375655 -0.19180795 0.13064774 -0.14396675 -2224.3978 0 206497 -2224.3978 -2224.3978 -0.082909541 0.023687211 -0.12842646 -0.14398938 -2224.3978 0 Loop time of 2.58977 on 1 procs for 588 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.38754192 -2224.39779978 -2224.39779978 Force two-norm initial, final = 8.11082 0.000184985 Force max component initial, final = 4.61037 0.000136533 Final line search alpha, max atom move = 1 0.000136533 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7496 | 1.7496 | 1.7496 | 0.0 | 67.56 Neigh | 0.50897 | 0.50897 | 0.50897 | 0.0 | 19.65 Comm | 0.11312 | 0.11312 | 0.11312 | 0.0 | 4.37 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.013001 | 0.013001 | 0.013001 | 0.0 | 0.50 Other | | 0.2049 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59866 ave 59866 max 59866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59866 Ave neighs/atom = 516.086 Neighbor list builds = 178 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206497 -2224.22 -2224.22 1008.1552 5006.4594 -4470.0463 2488.0525 -2224.22 0 206500 -2224.2213 -2224.2213 -1092.9558 -3872.2568 -1200.6179 1794.0072 -2224.2213 0 206600 -2224.2243 -2224.2243 -33.51176 -8.0440299 -59.219251 -33.271999 -2224.2243 0 206700 -2224.2244 -2224.2244 -33.05523 -43.030802 -34.302123 -21.832764 -2224.2244 0 206800 -2224.2244 -2224.2244 -5.4499608 -12.463361 5.4007158 -9.287237 -2224.2244 0 206900 -2224.2244 -2224.2244 -0.51880962 -0.86520826 -0.15561176 -0.53560885 -2224.2244 0 207000 -2224.2244 -2224.2244 0.29475212 0.29584077 0.10389557 0.48452002 -2224.2244 0 207100 -2224.2244 -2224.2244 0.31219616 0.1815992 -0.09922709 0.85421638 -2224.2244 0 207159 -2224.2244 -2224.2244 0.19004697 0.25594403 -0.039471638 0.3536685 -2224.2244 0 Loop time of 2.82946 on 1 procs for 662 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.21995934 -2224.22437462 -2224.22437462 Force two-norm initial, final = 6.86562 0.000438335 Force max component initial, final = 4.74657 0.000335307 Final line search alpha, max atom move = 1 0.000335307 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0141 | 2.0141 | 2.0141 | 0.0 | 71.18 Neigh | 0.37337 | 0.37337 | 0.37337 | 0.0 | 13.20 Comm | 0.12695 | 0.12695 | 0.12695 | 0.0 | 4.49 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.01 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.03 Other | | 0.3138 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 192 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207159 -2223.4157 -2223.4157 4253.0235 4780.0742 -3646.2869 11625.283 -2223.4157 0 207200 -2223.4556 -2223.4556 274.31119 788.81556 325.159 -291.04099 -2223.4556 0 207300 -2223.4576 -2223.4576 -14.820342 136.90104 -162.74189 -18.620183 -2223.4576 0 207400 -2223.4576 -2223.4576 -14.653681 -28.298705 0.47792749 -16.140266 -2223.4576 0 207500 -2223.4576 -2223.4576 18.711022 21.59067 6.9535052 27.588892 -2223.4576 0 207600 -2223.4576 -2223.4576 9.454527 21.16279 22.91352 -15.712729 -2223.4576 0 207700 -2223.4576 -2223.4576 -0.82271542 -0.75497721 0.63978892 -2.352958 -2223.4576 0 207798 -2223.4576 -2223.4576 0.19978269 -0.1278017 0.5529578 0.17419196 -2223.4576 0 Loop time of 2.9413 on 1 procs for 639 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.41566915 -2223.45764305 -2223.45764305 Force two-norm initial, final = 12.9216 0.00069822 Force max component initial, final = 11.0224 0.000524479 Final line search alpha, max atom move = 1 0.000524479 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0523 | 2.0523 | 2.0523 | 0.0 | 69.77 Neigh | 0.545 | 0.545 | 0.545 | 0.0 | 18.53 Comm | 0.15161 | 0.15161 | 0.15161 | 0.0 | 5.15 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.03 Other | | 0.1914 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 212 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207798 -2222.0661 -2222.0661 7264.0708 4041.6723 -2577.1868 20327.727 -2222.0661 0 207800 -2222.0741 -2222.0741 616.27668 2077.8693 3729.5543 -3958.5936 -2222.0741 0 207900 -2222.1826 -2222.1826 -61.762928 -52.97559 -43.105231 -89.207962 -2222.1826 0 208000 -2222.183 -2222.183 6.562007 30.5923 2.6428032 -13.549082 -2222.183 0 208100 -2222.1831 -2222.1831 11.325814 36.311099 -21.988446 19.654789 -2222.1831 0 208200 -2222.1831 -2222.1831 2.1347421 2.2589305 2.1811912 1.9641047 -2222.1831 0 208300 -2222.1831 -2222.1831 -31.569705 -37.153308 -41.589675 -15.966132 -2222.1831 0 208400 -2222.1831 -2222.1831 -0.18639518 -0.159017 -0.21439268 -0.18577587 -2222.1831 0 208500 -2222.1831 -2222.1831 -0.028169004 -0.022659105 -0.02023971 -0.041608197 -2222.1831 0 208600 -2222.1831 -2222.1831 2.8452003e-05 9.7092995e-06 2.9385665e-05 4.6261044e-05 -2222.1831 0 208700 -2222.1831 -2222.1831 2.7114461e-08 -5.3599641e-08 4.1855526e-08 9.3087498e-08 -2222.1831 0 208708 -2222.1831 -2222.1831 5.1555076e-08 -2.6141115e-08 2.9837902e-07 -1.1757267e-07 -2222.1831 0 Loop time of 4.00003 on 1 procs for 910 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.06607402 -2222.18307159 -2222.18307159 Force two-norm initial, final = 20.7454 3.10687e-10 Force max component initial, final = 19.2779 2.83102e-10 Final line search alpha, max atom move = 1 2.83102e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7235 | 2.7235 | 2.7235 | 0.0 | 68.09 Neigh | 0.71344 | 0.71344 | 0.71344 | 0.0 | 17.84 Comm | 0.22569 | 0.22569 | 0.22569 | 0.0 | 5.64 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.03 Other | | 0.3359 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 270 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208708 -2220.4018 -2220.4018 9269.6424 2779.6424 -1573.2553 26602.54 -2220.4018 0 208800 -2220.5873 -2220.5873 -120.55551 79.719355 -165.96816 -275.41773 -2220.5873 0 208900 -2220.5906 -2220.5906 48.756721 27.038179 95.998556 23.233428 -2220.5906 0 209000 -2220.5906 -2220.5906 -8.4808042 46.528198 -35.013493 -36.957118 -2220.5906 0 209100 -2220.5906 -2220.5906 13.092518 26.4134 34.12774 -21.263587 -2220.5906 0 209200 -2220.5906 -2220.5906 3.2063906 1.9518873 2.7288792 4.9384052 -2220.5906 0 209300 -2220.5906 -2220.5906 0.47887982 0.13627965 -0.03012335 1.3304832 -2220.5906 0 209400 -2220.5906 -2220.5906 0.098708245 -0.072528873 0.23295398 0.13569963 -2220.5906 0 209500 -2220.5906 -2220.5906 -0.045233337 -0.031066873 -0.03990584 -0.064727297 -2220.5906 0 209599 -2220.5906 -2220.5906 0.0072537275 0.0073733353 0.0083460447 0.0060418025 -2220.5906 0 Loop time of 4.01564 on 1 procs for 891 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.4017613 -2220.59062177 -2220.59062177 Force two-norm initial, final = 26.6395 1.20844e-05 Force max component initial, final = 25.2384 7.9222e-06 Final line search alpha, max atom move = 1 7.9222e-06 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7872 | 2.7872 | 2.7872 | 0.0 | 69.41 Neigh | 0.69169 | 0.69169 | 0.69169 | 0.0 | 17.22 Comm | 0.13317 | 0.13317 | 0.13317 | 0.0 | 3.32 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.03 Other | | 0.4021 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 Neighbor list builds = 246 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 : 209599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209599 -2218.654 -2218.654 10205.14 1505.6065 -788.27236 29898.086 -2218.654 0 209600 -2218.6666 -2218.6666 -6598.053 -7361.4304 -7800.7498 -4631.9788 -2218.6666 0 209700 -2218.8801 -2218.8801 1021.7938 1312.6761 928.14796 824.55739 -2218.8801 0 209800 -2218.8812 -2218.8812 -4.2123563 -46.270359 9.3265952 24.306695 -2218.8812 0 209900 -2218.8813 -2218.8813 -17.88428 -13.284036 -20.595191 -19.773612 -2218.8813 0 210000 -2218.8813 -2218.8813 -0.73759053 -0.34085042 -1.5940913 -0.27782991 -2218.8813 0 210100 -2218.8813 -2218.8813 0.47168743 1.2642189 0.95507505 -0.80423171 -2218.8813 0 210200 -2218.8813 -2218.8813 -0.062189241 -0.086233808 -0.11431434 0.01398042 -2218.8813 0 210300 -2218.8813 -2218.8813 -0.066759933 -0.070410634 -0.048698071 -0.081171094 -2218.8813 0 210400 -2218.8813 -2218.8813 -3.5978486e-08 -0.00020029295 0.00022563343 -2.5448417e-05 -2218.8813 0 210413 -2218.8813 -2218.8813 -1.9795321e-07 -1.9659145e-06 3.0440887e-06 -1.6720338e-06 -2218.8813 0 Loop time of 3.66215 on 1 procs for 814 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.65402528 -2218.88126652 -2218.88126652 Force two-norm initial, final = 29.7511 2.69518e-08 Force max component initial, final = 28.3793 5.72805e-09 Final line search alpha, max atom move = 1 5.72805e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4453 | 2.4453 | 2.4453 | 0.0 | 66.77 Neigh | 0.63508 | 0.63508 | 0.63508 | 0.0 | 17.34 Comm | 0.14522 | 0.14522 | 0.14522 | 0.0 | 3.97 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.03 Other | | 0.4352 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 230 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210413 -2216.9775 -2216.9775 10144.968 465.40367 -286.11007 30255.61 -2216.9775 0 210500 -2217.2031 -2217.2031 303.66787 1880.6573 -359.32936 -610.32433 -2217.2031 0 210600 -2217.205 -2217.205 140.10154 30.52772 266.514 123.26291 -2217.205 0 210700 -2217.2051 -2217.2051 63.434021 31.528702 63.873587 94.899774 -2217.2051 0 210800 -2217.2051 -2217.2051 10.949486 12.178427 3.939138 16.730893 -2217.2051 0 210900 -2217.2051 -2217.2051 1.8581994 2.1812855 3.1338738 0.25943877 -2217.2051 0 211000 -2217.2051 -2217.2051 -0.016722985 0.017448923 0.095538105 -0.16315598 -2217.2051 0 211100 -2217.2051 -2217.2051 -0.010643545 -0.0017268194 0.036630704 -0.06683452 -2217.2051 0 211190 -2217.2051 -2217.2051 -1.2370489e-06 -1.4756683e-06 -5.3907571e-07 -1.6964026e-06 -2217.2051 0 Loop time of 3.51897 on 1 procs for 777 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.97751109 -2217.20512975 -2217.20512975 Force two-norm initial, final = 30.0451 1.6942e-08 Force max component initial, final = 28.735 4.12035e-09 Final line search alpha, max atom move = 1 4.12035e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4855 | 2.4855 | 2.4855 | 0.0 | 70.63 Neigh | 0.62457 | 0.62457 | 0.62457 | 0.0 | 17.75 Comm | 0.12804 | 0.12804 | 0.12804 | 0.0 | 3.64 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.03 Other | | 0.2797 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 269 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211190 -2215.4518 -2215.4518 9409.3054 -394.43647 -26.706577 28649.059 -2215.4518 0 211200 -2215.6153 -2215.6153 933.7033 492.47498 -2531.4334 4840.0683 -2215.6153 0 211300 -2215.6539 -2215.6539 -15.38617 167.20381 -190.47063 -22.891693 -2215.6539 0 211400 -2215.6543 -2215.6543 -39.571948 -17.205326 -7.2391317 -94.271387 -2215.6543 0 211500 -2215.6543 -2215.6543 -8.9866194 12.973177 -20.817574 -19.115461 -2215.6543 0 211600 -2215.6543 -2215.6543 -2.4809185 -0.65362561 -3.5981765 -3.1909535 -2215.6543 0 211700 -2215.6543 -2215.6543 -0.060418529 0.34107041 -0.58807715 0.065751154 -2215.6543 0 211800 -2215.6543 -2215.6543 -0.020236538 0.080857847 0.031118118 -0.17268558 -2215.6543 0 211838 -2215.6543 -2215.6543 0.030198194 0.027554893 -0.079480091 0.14251978 -2215.6543 0 Loop time of 2.97474 on 1 procs for 648 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 = -2215.45182575 -2215.6542966 -2215.6542966 Force two-norm initial, final = 28.4323 0.000183986 Force max component initial, final = 27.2253 0.000135431 Final line search alpha, max atom move = 1 0.000135431 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9708 | 1.9708 | 1.9708 | 0.0 | 66.25 Neigh | 0.57795 | 0.57795 | 0.57795 | 0.0 | 19.43 Comm | 0.12033 | 0.12033 | 0.12033 | 0.0 | 4.05 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.03 Other | | 0.3046 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 217 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211838 -2214.1082 -2214.1082 8452.9139 -817.58104 107.7944 26068.528 -2214.1082 0 211900 -2214.2708 -2214.2708 -29.752592 -825.72259 298.34321 438.1216 -2214.2708 0 212000 -2214.2745 -2214.2745 3.9253228 -9.2933801 18.190255 2.8790941 -2214.2745 0 212100 -2214.2745 -2214.2745 0.39182225 -8.2981703 -0.71857287 10.19221 -2214.2745 0 212200 -2214.2745 -2214.2745 6.2706491 -12.876166 -19.046282 50.734395 -2214.2745 0 212300 -2214.2745 -2214.2745 0.82958978 0.19534824 0.32398805 1.9694331 -2214.2745 0 212400 -2214.2745 -2214.2745 0.17545831 0.18982316 -0.13685384 0.47340562 -2214.2745 0 212500 -2214.2745 -2214.2745 0.10353335 0.11233552 0.23071732 -0.032452789 -2214.2745 0 212580 -2214.2745 -2214.2745 0.048050793 0.039504344 0.066926967 0.037721068 -2214.2745 0 Loop time of 3.20418 on 1 procs for 742 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.10816192 -2214.2745277 -2214.2745277 Force two-norm initial, final = 25.8595 8.91725e-05 Force max component initial, final = 24.7872 6.36678e-05 Final line search alpha, max atom move = 1 6.36678e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2518 | 2.2518 | 2.2518 | 0.0 | 70.28 Neigh | 0.60889 | 0.60889 | 0.60889 | 0.0 | 19.00 Comm | 0.11715 | 0.11715 | 0.11715 | 0.0 | 3.66 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.03 Other | | 0.2252 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59745 ave 59745 max 59745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59745 Ave neighs/atom = 515.043 Neighbor list builds = 229 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212580 -2212.954 -2212.954 7325.5163 -1143.6812 204.0561 22916.174 -2212.954 0 212600 -2213.0678 -2213.0678 -1589.8374 2104.3587 -3114.2049 -3759.666 -2213.0678 0 212700 -2213.0825 -2213.0825 -77.262268 -160.5296 102.03113 -173.28834 -2213.0825 0 212800 -2213.0827 -2213.0827 -38.173498 -2.9482305 -53.403659 -58.168604 -2213.0827 0 212900 -2213.0827 -2213.0827 -3.8713676 -2.5888404 2.426647 -11.451909 -2213.0827 0 213000 -2213.0827 -2213.0827 -2.0614369 -3.4471046 -0.63585402 -2.101352 -2213.0827 0 213050 -2213.0827 -2213.0827 -0.27884622 -0.33444596 -0.89182242 0.38972973 -2213.0827 0 Loop time of 2.16657 on 1 procs for 470 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.95404634 -2213.08271911 -2213.08271911 Force two-norm initial, final = 22.7325 0.000982333 Force max component initial, final = 21.8015 0.000848808 Final line search alpha, max atom move = 1 0.000848808 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3004 | 1.3004 | 1.3004 | 0.0 | 60.02 Neigh | 0.45386 | 0.45386 | 0.45386 | 0.0 | 20.95 Comm | 0.15269 | 0.15269 | 0.15269 | 0.0 | 7.05 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.03 Other | | 0.2589 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59697 ave 59697 max 59697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59697 Ave neighs/atom = 514.629 Neighbor list builds = 191 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 : 213050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213050 -2211.9874 -2211.9874 6128.7473 -1255.468 255.18687 19386.523 -2211.9874 0 213100 -2212.0772 -2212.0772 -616.44456 -4291.4222 459.09648 1982.9921 -2212.0772 0 213200 -2212.0807 -2212.0807 -138.35929 -128.40459 -208.95399 -77.719288 -2212.0807 0 213300 -2212.0807 -2212.0807 6.3903608 15.954326 -3.4076281 6.624384 -2212.0807 0 213400 -2212.0807 -2212.0807 -1.7340826 0.44627028 -6.3826434 0.7341254 -2212.0807 0 213500 -2212.0807 -2212.0807 -0.51950943 -0.38307327 0.12047399 -1.295929 -2212.0807 0 213600 -2212.0807 -2212.0807 -0.009764778 -0.0099809628 -0.010240266 -0.0090731049 -2212.0807 0 213700 -2212.0807 -2212.0807 -0.00083859193 0.00089403598 -0.0025989056 -0.00081090618 -2212.0807 0 213717 -2212.0807 -2212.0807 0.00030793201 0.00031249658 -9.0803785e-05 0.00070210324 -2212.0807 0 Loop time of 2.9887 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 = -2211.98737355 -2212.08070477 -2212.08070477 Force two-norm initial, final = 19.2449 9.03687e-07 Force max component initial, final = 18.4524 6.68273e-07 Final line search alpha, max atom move = 1 6.68273e-07 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0242 | 2.0242 | 2.0242 | 0.0 | 67.73 Neigh | 0.53113 | 0.53113 | 0.53113 | 0.0 | 17.77 Comm | 0.18638 | 0.18638 | 0.18638 | 0.0 | 6.24 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.03 Other | | 0.246 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 224 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213717 -2211.1986 -2211.1986 4980.5225 -1233.7888 259.98147 15915.375 -2211.1986 0 213800 -2211.2609 -2211.2609 -122.1494 -256.6229 -19.867466 -89.957823 -2211.2609 0 213900 -2211.2623 -2211.2623 2.2913879 0.81129317 30.176415 -24.113544 -2211.2623 0 214000 -2211.2623 -2211.2623 6.1502382 6.6213188 9.7461105 2.0832854 -2211.2623 0 214100 -2211.2623 -2211.2623 -4.9981138 -7.6037937 -2.4718629 -4.9186846 -2211.2623 0 214200 -2211.2623 -2211.2623 -0.44391456 -0.18262983 -0.15137397 -0.99773989 -2211.2623 0 214300 -2211.2623 -2211.2623 -0.29731612 0.34938414 -0.65536268 -0.5859698 -2211.2623 0 214400 -2211.2623 -2211.2623 -0.062887912 -0.023737057 -0.083462471 -0.081464208 -2211.2623 0 214500 -2211.2623 -2211.2623 -0.00033074116 -0.0011125831 -0.003280662 0.0034010216 -2211.2623 0 214600 -2211.2623 -2211.2623 -0.00015755882 -2.587637e-05 -0.00026350394 -0.00018329613 -2211.2623 0 214700 -2211.2623 -2211.2623 3.6536338e-07 5.7326818e-07 -1.4506944e-06 1.9735164e-06 -2211.2623 0 214800 -2211.2623 -2211.2623 -9.3418181e-08 -1.0068104e-07 1.1927506e-07 -2.9884856e-07 -2211.2623 0 214821 -2211.2623 -2211.2623 9.8941108e-08 -1.7735878e-07 1.9827428e-07 2.7590782e-07 -2211.2623 0 Loop time of 4.4739 on 1 procs for 1104 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.19858272 -2211.26233494 -2211.26233494 Force two-norm initial, final = 15.809 3.76239e-10 Force max component initial, final = 15.1549 2.62724e-10 Final line search alpha, max atom move = 1 2.62724e-10 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3888 | 3.3888 | 3.3888 | 0.0 | 75.75 Neigh | 0.4749 | 0.4749 | 0.4749 | 0.0 | 10.61 Comm | 0.12607 | 0.12607 | 0.12607 | 0.0 | 2.82 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.01 Modify | 0.001461 | 0.001461 | 0.001461 | 0.0 | 0.03 Other | | 0.4824 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 193 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 : 214821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214821 -2210.5799 -2210.5799 3850.0354 -1086.5642 134.55742 12502.113 -2210.5799 0 214900 -2210.6193 -2210.6193 -42.4983 11.159438 281.85785 -420.51219 -2210.6193 0 215000 -2210.6199 -2210.6199 22.081941 -27.18453 11.387475 82.042879 -2210.6199 0 215100 -2210.6199 -2210.6199 7.803636 -3.1522865 14.172304 12.39089 -2210.6199 0 215200 -2210.6199 -2210.6199 4.549666 7.9606732 2.3710611 3.3172637 -2210.6199 0 215262 -2210.6199 -2210.6199 0.10152623 0.60714259 0.38589917 -0.68846307 -2210.6199 0 Loop time of 2.082 on 1 procs for 441 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 = -2210.57989805 -2210.61987147 -2210.61987147 Force two-norm initial, final = 12.425 0.00105481 Force max component initial, final = 11.9089 0.000655798 Final line search alpha, max atom move = 1 0.000655798 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3341 | 1.3341 | 1.3341 | 0.0 | 64.08 Neigh | 0.44987 | 0.44987 | 0.44987 | 0.0 | 21.61 Comm | 0.11999 | 0.11999 | 0.11999 | 0.0 | 5.76 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.03 Other | | 0.1773 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59623 ave 59623 max 59623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59623 Ave neighs/atom = 513.991 Neighbor list builds = 182 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 : 215262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215262 -2210.1229 -2210.1229 2811.7458 -847.71106 92.771453 9190.1771 -2210.1229 0 215300 -2210.1438 -2210.1438 82.007261 97.740976 -54.16345 202.44426 -2210.1438 0 215400 -2210.1449 -2210.1449 14.083873 -124.73929 97.788719 69.202194 -2210.1449 0 215500 -2210.145 -2210.145 9.7502707 25.116199 -2.3959234 6.5305362 -2210.145 0 215600 -2210.145 -2210.145 0.49273773 1.4177424 -0.013889364 0.074360162 -2210.145 0 215700 -2210.145 -2210.145 -0.11166398 -0.78891729 1.5637886 -1.1098632 -2210.145 0 215800 -2210.145 -2210.145 -0.19422541 -0.047694784 -0.89537531 0.36039387 -2210.145 0 215900 -2210.145 -2210.145 -0.079225715 -0.0099730691 -0.12045632 -0.10724775 -2210.145 0 216000 -2210.145 -2210.145 0.0057899419 0.0062622999 0.008348143 0.0027593829 -2210.145 0 216092 -2210.145 -2210.145 0.00025928727 -0.00013591055 0.00087036823 4.340414e-05 -2210.145 0 Loop time of 3.60612 on 1 procs for 830 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.12290384 -2210.14498498 -2210.14498498 Force two-norm initial, final = 9.13892 1.2632e-06 Force max component initial, final = 8.75657 8.2946e-07 Final line search alpha, max atom move = 1 8.2946e-07 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4838 | 2.4838 | 2.4838 | 0.0 | 68.88 Neigh | 0.59914 | 0.59914 | 0.59914 | 0.0 | 16.61 Comm | 0.18822 | 0.18822 | 0.18822 | 0.0 | 5.22 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.03 Other | | 0.3336 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 212 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216092 -2209.8218 -2209.8218 1831.2365 -636.34408 91.391447 6038.662 -2209.8218 0 216100 -2209.8284 -2209.8284 -1315.0222 -1485.8601 -2786.7932 327.58674 -2209.8284 0 216200 -2209.8316 -2209.8316 -33.363013 -9.7926133 -58.269161 -32.027264 -2209.8316 0 216300 -2209.8316 -2209.8316 6.0760001 -42.97162 -7.0410879 68.240708 -2209.8316 0 216400 -2209.8316 -2209.8316 -0.26826155 -6.0394393 1.1976067 4.037048 -2209.8316 0 216500 -2209.8316 -2209.8316 -2.6337354 -2.6048697 -4.314867 -0.98146947 -2209.8316 0 216600 -2209.8316 -2209.8316 -0.11252178 0.028007738 -0.24699596 -0.11857711 -2209.8316 0 216700 -2209.8316 -2209.8316 -0.038042915 -0.098550478 -0.037526588 0.021948321 -2209.8316 0 216800 -2209.8316 -2209.8316 0.0001628623 0.0018937639 -0.0025170577 0.0011118808 -2209.8316 0 216900 -2209.8316 -2209.8316 -3.009614e-06 3.366795e-06 -1.1238247e-05 -1.15739e-06 -2209.8316 0 217000 -2209.8316 -2209.8316 1.016666e-07 -3.5127842e-08 1.8278607e-07 1.5734157e-07 -2209.8316 0 217012 -2209.8316 -2209.8316 5.0591889e-08 1.0122064e-07 2.153954e-11 5.0533483e-08 -2209.8316 0 Loop time of 3.76419 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 = -2209.82183974 -2209.831647 -2209.831647 Force two-norm initial, final = 6.01412 1.4369e-10 Force max component initial, final = 5.75496 9.64799e-11 Final line search alpha, max atom move = 1 9.64799e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8265 | 2.8265 | 2.8265 | 0.0 | 75.09 Neigh | 0.43697 | 0.43697 | 0.43697 | 0.0 | 11.61 Comm | 0.14555 | 0.14555 | 0.14555 | 0.0 | 3.87 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.01 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.03 Other | | 0.3537 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59652 ave 59652 max 59652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59652 Ave neighs/atom = 514.241 Neighbor list builds = 172 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217012 -2209.6723 -2209.6723 1015.8699 -150.93199 113.51844 3085.0232 -2209.6723 0 217100 -2209.6749 -2209.6749 6.9784872 10.914685 21.947381 -11.926605 -2209.6749 0 217200 -2209.675 -2209.675 -1.8823471 0.52986195 -0.01220775 -6.1646954 -2209.675 0 217300 -2209.675 -2209.675 -0.60334598 -6.9465208 7.5269134 -2.3904305 -2209.675 0 217400 -2209.675 -2209.675 -0.086463612 0.22601179 0.92398129 -1.4093839 -2209.675 0 217500 -2209.675 -2209.675 0.0029596792 0.052836996 -0.0044024404 -0.039555519 -2209.675 0 217600 -2209.675 -2209.675 0.0048547358 -0.0035415589 0.0082256148 0.0098801516 -2209.675 0 217651 -2209.675 -2209.675 0.00053612922 0.0024387357 -0.001668682 0.00083833399 -2209.675 0 Loop time of 2.68913 on 1 procs for 639 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.67232815 -2209.67497786 -2209.67497786 Force two-norm initial, final = 3.06255 3.11826e-06 Force max component initial, final = 2.9405 2.32467e-06 Final line search alpha, max atom move = 1 2.32467e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0057 | 2.0057 | 2.0057 | 0.0 | 74.59 Neigh | 0.30097 | 0.30097 | 0.30097 | 0.0 | 11.19 Comm | 0.087753 | 0.087753 | 0.087753 | 0.0 | 3.26 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.03 Other | | 0.2937 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 144 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217651 -2209.6728 -2209.6728 24.574772 41.003776 -2.753033 35.473572 -2209.6728 0 217700 -2209.673 -2209.673 -8.5296792 35.588246 -88.281579 27.104296 -2209.673 0 217800 -2209.673 -2209.673 -1.9898613 -14.120684 -1.4518402 9.6029402 -2209.673 0 217900 -2209.673 -2209.673 2.13551 54.988004 -25.158122 -23.423352 -2209.673 0 218000 -2209.673 -2209.673 -0.47017801 -2.1785421 -0.48744003 1.2554481 -2209.673 0 218100 -2209.673 -2209.673 -0.41452778 -0.39932033 -0.49409404 -0.35016896 -2209.673 0 218200 -2209.673 -2209.673 0.059997682 0.47562439 -0.33553591 0.039904565 -2209.673 0 218268 -2209.673 -2209.673 -0.15906423 -0.21585292 -0.076823997 -0.18451577 -2209.673 0 Loop time of 2.70231 on 1 procs for 617 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.67283571 -2209.67301207 -2209.67301207 Force two-norm initial, final = 0.222951 0.000291107 Force max component initial, final = 0.0817048 0.000205756 Final line search alpha, max atom move = 1 0.000205756 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8871 | 1.8871 | 1.8871 | 0.0 | 69.83 Neigh | 0.49673 | 0.49673 | 0.49673 | 0.0 | 18.38 Comm | 0.081554 | 0.081554 | 0.081554 | 0.0 | 3.02 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.03 Other | | 0.2359 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 180 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 : 218268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218268 -2209.8228 -2209.8228 -866.14653 261.36781 -72.053811 -2787.7536 -2209.8228 0 218300 -2209.825 -2209.825 -88.38984 -168.14058 -144.81439 47.785453 -2209.825 0 218400 -2209.8252 -2209.8252 0.18170633 -2.730576 20.38332 -17.107625 -2209.8252 0 218500 -2209.8252 -2209.8252 3.3776166 -1.818721 6.9174669 5.0341041 -2209.8252 0 218600 -2209.8252 -2209.8252 -3.6917609 -5.3757082 -2.7422178 -2.9573568 -2209.8252 0 218700 -2209.8252 -2209.8252 -0.75197332 -1.0136379 -1.0521899 -0.19009215 -2209.8252 0 218800 -2209.8252 -2209.8252 -0.033981273 -0.03766782 -0.11388602 0.049610018 -2209.8252 0 218900 -2209.8252 -2209.8252 -0.012061132 -0.0043129862 -0.024564706 -0.0073057036 -2209.8252 0 219000 -2209.8252 -2209.8252 -3.3109327e-06 -0.00013263149 0.00061897499 -0.0004962763 -2209.8252 0 219052 -2209.8252 -2209.8252 5.4745157e-05 0.00010678849 7.5051861e-05 -1.7604874e-05 -2209.8252 0 Loop time of 3.35192 on 1 procs for 784 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.82281589 -2209.82519873 -2209.82519873 Force two-norm initial, final = 2.7817 1.25866e-07 Force max component initial, final = 2.65736 1.01786e-07 Final line search alpha, max atom move = 1 1.01786e-07 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4095 | 2.4095 | 2.4095 | 0.0 | 71.89 Neigh | 0.46086 | 0.46086 | 0.46086 | 0.0 | 13.75 Comm | 0.11949 | 0.11949 | 0.11949 | 0.0 | 3.56 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.03 Other | | 0.3607 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 200 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219052 -2210.1241 -2210.1241 -1730.7308 549.85503 -89.134081 -5652.9132 -2210.1241 0 219100 -2210.1329 -2210.1329 -323.51763 -428.96279 4.0856346 -545.67574 -2210.1329 0 219200 -2210.1332 -2210.1332 11.636005 21.884567 -28.728147 41.751594 -2210.1332 0 219300 -2210.1332 -2210.1332 3.9090577 -8.5699901 14.127273 6.16989 -2210.1332 0 219400 -2210.1332 -2210.1332 3.0379058 14.543987 -6.5086254 1.0783555 -2210.1332 0 219500 -2210.1332 -2210.1332 2.9874855 7.433474 -1.0734644 2.602447 -2210.1332 0 219600 -2210.1332 -2210.1332 -0.016154196 0.098543489 -0.022190315 -0.12481576 -2210.1332 0 219700 -2210.1332 -2210.1332 8.2293728e-05 0.00025411095 -0.00060992565 0.00060269589 -2210.1332 0 219800 -2210.1332 -2210.1332 8.0836887e-08 -5.3648122e-06 7.7191e-06 -2.1117772e-06 -2210.1332 0 219850 -2210.1332 -2210.1332 -2.9815591e-07 -1.211267e-06 2.3200262e-07 8.4796673e-08 -2210.1332 0 Loop time of 3.44537 on 1 procs for 798 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.12408405 -2210.13324346 -2210.13324346 Force two-norm initial, final = 5.62212 1.19559e-09 Force max component initial, final = 5.38814 1.15436e-09 Final line search alpha, max atom move = 1 1.15436e-09 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4998 | 2.4998 | 2.4998 | 0.0 | 72.56 Neigh | 0.51146 | 0.51146 | 0.51146 | 0.0 | 14.84 Comm | 0.10995 | 0.10995 | 0.10995 | 0.0 | 3.19 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.03 Other | | 0.3228 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59652 ave 59652 max 59652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59652 Ave neighs/atom = 514.241 Neighbor list builds = 208 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219850 -2210.5813 -2210.5813 -2607.3736 685.37416 -92.91257 -8414.5823 -2210.5813 0 219900 -2210.6003 -2210.6003 -28.217753 -147.42594 327.52271 -264.75003 -2210.6003 0 220000 -2210.6018 -2210.6018 -222.94056 -353.92201 -186.73053 -128.16915 -2210.6018 0 220100 -2210.6018 -2210.6018 -2.6722225 7.1337861 3.5297129 -18.680166 -2210.6018 0 220200 -2210.6018 -2210.6018 -5.611293 -0.046498758 -15.240247 -1.5471328 -2210.6018 0 220300 -2210.6018 -2210.6018 1.7435481 -0.2646198 3.3589117 2.1363525 -2210.6018 0 220400 -2210.6018 -2210.6018 -0.050096846 -0.19269115 -0.013925499 0.056326109 -2210.6018 0 220500 -2210.6018 -2210.6018 -0.00066759821 -0.010538611 -0.0025864024 0.011122219 -2210.6018 0 220600 -2210.6018 -2210.6018 8.7767226e-05 -0.0013387182 0.0021216326 -0.00051961274 -2210.6018 0 220606 -2210.6018 -2210.6018 0.00014830583 0.0004827463 2.899782e-05 -6.682663e-05 -2210.6018 0 Loop time of 2.69164 on 1 procs for 756 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 = -2210.58130539 -2210.60182464 -2210.60182464 Force two-norm initial, final = 8.35583 5.21287e-07 Force max component initial, final = 8.01933 4.59967e-07 Final line search alpha, max atom move = 1 4.59967e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8702 | 1.8702 | 1.8702 | 0.0 | 69.48 Neigh | 0.46719 | 0.46719 | 0.46719 | 0.0 | 17.36 Comm | 0.11757 | 0.11757 | 0.11757 | 0.0 | 4.37 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.04 Other | | 0.2355 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59620 ave 59620 max 59620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59620 Ave neighs/atom = 513.966 Neighbor list builds = 206 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220606 -2211.2014 -2211.2014 -3426.9049 928.12421 -114.28794 -11094.551 -2211.2014 0 220700 -2211.2374 -2211.2374 518.6891 1397.0121 413.71289 -254.65766 -2211.2374 0 220800 -2211.2378 -2211.2378 -18.309721 -20.10238 -40.599426 5.7726417 -2211.2378 0 220900 -2211.2378 -2211.2378 6.1277705 13.822949 41.166671 -36.606308 -2211.2378 0 221000 -2211.2378 -2211.2378 -2.5664214 -1.857603 -4.0754846 -1.7661765 -2211.2378 0 221100 -2211.2378 -2211.2378 0.70879533 -0.19746 1.864888 0.45895799 -2211.2378 0 221200 -2211.2378 -2211.2378 -0.048918166 -0.096856634 0.30748164 -0.35737951 -2211.2378 0 221240 -2211.2378 -2211.2378 -0.26619941 -0.0006689171 -0.8843618 0.086432493 -2211.2378 0 Loop time of 2.98015 on 1 procs for 634 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.20138439 -2211.23780351 -2211.23780351 Force two-norm initial, final = 11.0216 0.00093343 Force max component initial, final = 10.5712 0.000842433 Final line search alpha, max atom move = 1 0.000842433 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7826 | 1.7826 | 1.7826 | 0.0 | 59.82 Neigh | 0.76962 | 0.76962 | 0.76962 | 0.0 | 25.82 Comm | 0.12207 | 0.12207 | 0.12207 | 0.0 | 4.10 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.03 Other | | 0.3049 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59632 ave 59632 max 59632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59632 Ave neighs/atom = 514.069 Neighbor list builds = 276 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221240 -2211.9915 -2211.9915 -4359.5158 962.25844 -214.41955 -13826.386 -2211.9915 0 221300 -2212.0471 -2212.0471 -1311.5834 -1076.2251 -2084.5243 -774.00083 -2212.0471 0 221400 -2212.0489 -2212.0489 -35.446399 -5.5883398 26.391008 -127.14187 -2212.0489 0 221500 -2212.0489 -2212.0489 6.4167716 28.002978 6.7226527 -15.475315 -2212.0489 0 221600 -2212.0489 -2212.0489 16.180449 -12.199636 36.596314 24.14467 -2212.0489 0 221700 -2212.0489 -2212.0489 -0.41739639 0.72364615 -1.199878 -0.77595727 -2212.0489 0 221800 -2212.0489 -2212.0489 0.66508751 0.55919898 1.3800375 0.056026019 -2212.0489 0 221900 -2212.0489 -2212.0489 -0.015680927 0.0020746456 -0.0047201845 -0.044397241 -2212.0489 0 221931 -2212.0489 -2212.0489 0.00041600975 0.0023902168 -0.00097144066 -0.00017074688 -2212.0489 0 Loop time of 3.01957 on 1 procs for 691 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.99152379 -2212.04888087 -2212.04888087 Force two-norm initial, final = 13.7206 5.14237e-06 Force max component initial, final = 13.1705 2.27595e-06 Final line search alpha, max atom move = 1 2.27595e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1717 | 2.1717 | 2.1717 | 0.0 | 71.92 Neigh | 0.48812 | 0.48812 | 0.48812 | 0.0 | 16.17 Comm | 0.10939 | 0.10939 | 0.10939 | 0.0 | 3.62 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.03 Other | | 0.2492 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59639 ave 59639 max 59639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59639 Ave neighs/atom = 514.129 Neighbor list builds = 207 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 : 221931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221931 -2212.9604 -2212.9604 -5195.307 1014.4007 -216.16611 -16384.156 -2212.9604 0 222000 -2213.0407 -2213.0407 285.59448 -1068.79 1379.5554 546.01803 -2213.0407 0 222100 -2213.0429 -2213.0429 -81.439454 -33.910838 -30.517623 -179.8899 -2213.0429 0 222200 -2213.0429 -2213.0429 -13.75526 6.1020409 -32.134683 -15.233138 -2213.0429 0 222300 -2213.0429 -2213.0429 -16.83718 -34.740271 -17.231851 1.4605817 -2213.0429 0 222400 -2213.0429 -2213.0429 0.62992081 -0.8712677 -0.78823468 3.5492648 -2213.0429 0 222500 -2213.0429 -2213.0429 -1.275423 -1.5850972 -0.53574474 -1.705427 -2213.0429 0 222600 -2213.0429 -2213.0429 -0.40415034 -0.70079095 -0.27594395 -0.2357161 -2213.0429 0 222700 -2213.0429 -2213.0429 -0.0093127616 -0.01803042 -0.0029827111 -0.0069251541 -2213.0429 0 222800 -2213.0429 -2213.0429 6.0728238e-07 -6.7669463e-07 5.3883966e-07 1.9597021e-06 -2213.0429 0 222824 -2213.0429 -2213.0429 1.5650953e-07 -4.6634605e-07 6.5688671e-07 2.7898792e-07 -2213.0429 0 Loop time of 3.83707 on 1 procs for 893 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.96037029 -2213.04292093 -2213.04292093 Force two-norm initial, final = 16.2577 1.49732e-09 Force max component initial, final = 15.6015 6.25275e-10 Final line search alpha, max atom move = 1 6.25275e-10 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5948 | 2.5948 | 2.5948 | 0.0 | 67.63 Neigh | 0.67111 | 0.67111 | 0.67111 | 0.0 | 17.49 Comm | 0.19077 | 0.19077 | 0.19077 | 0.0 | 4.97 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.03 Other | | 0.3789 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59678 ave 59678 max 59678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59678 Ave neighs/atom = 514.466 Neighbor list builds = 257 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222824 -2214.1134 -2214.1134 -6098.6208 879.28783 -259.83203 -18915.318 -2214.1134 0 222900 -2214.2244 -2214.2244 -1905.437 -2193.5885 -2269.6791 -1253.0435 -2214.2244 0 223000 -2214.2255 -2214.2255 75.882742 -22.226228 79.008118 170.86633 -2214.2255 0 223100 -2214.2256 -2214.2256 -13.18198 -12.618967 86.191289 -113.11826 -2214.2256 0 223200 -2214.2256 -2214.2256 -5.1922172 -8.7854524 -2.5304879 -4.2607112 -2214.2256 0 223300 -2214.2256 -2214.2256 1.3811475 -0.86233325 1.8148141 3.1909617 -2214.2256 0 223400 -2214.2256 -2214.2256 -2.1925277 -2.0801519 -1.2564551 -3.240976 -2214.2256 0 223500 -2214.2256 -2214.2256 -0.018198833 0.26461757 -0.21641761 -0.10279646 -2214.2256 0 223600 -2214.2256 -2214.2256 0.0011293044 -0.14634633 0.045279189 0.10445506 -2214.2256 0 223700 -2214.2256 -2214.2256 4.0054167e-06 0.0011940405 -0.00054786233 -0.00063416191 -2214.2256 0 223800 -2214.2256 -2214.2256 -2.7827405e-08 -2.2737089e-05 0.00012818643 -0.00010553282 -2214.2256 0 223810 -2214.2256 -2214.2256 -2.16561e-06 4.8473716e-05 -2.1220771e-05 -3.3749775e-05 -2214.2256 0 Loop time of 4.06008 on 1 procs for 986 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.11343293 -2214.22564608 -2214.22564608 Force two-norm initial, final = 18.7569 8.86389e-08 Force max component initial, final = 18.0042 4.61138e-08 Final line search alpha, max atom move = 1 4.61138e-08 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8649 | 2.8649 | 2.8649 | 0.0 | 70.56 Neigh | 0.5827 | 0.5827 | 0.5827 | 0.0 | 14.35 Comm | 0.15289 | 0.15289 | 0.15289 | 0.0 | 3.77 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.016912 | 0.016912 | 0.016912 | 0.0 | 0.42 Other | | 0.4424 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 228 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223810 -2215.4529 -2215.4529 -6882.6778 686.37921 -194.14256 -21140.27 -2215.4529 0 223900 -2215.5943 -2215.5943 102.80416 -230.00373 330.49571 207.92052 -2215.5943 0 224000 -2215.5961 -2215.5961 31.316857 75.085357 -3.7629785 22.628194 -2215.5961 0 224100 -2215.5962 -2215.5962 1.8366443 -6.2318676 14.445521 -2.70372 -2215.5962 0 224200 -2215.5962 -2215.5962 -4.3887438 0.16524906 -2.5867811 -10.744699 -2215.5962 0 224300 -2215.5962 -2215.5962 -2.2776691 1.6425642 -11.957203 3.4816318 -2215.5962 0 224400 -2215.5962 -2215.5962 0.0015436285 -0.57165429 0.25415883 0.32212634 -2215.5962 0 224500 -2215.5962 -2215.5962 -0.34053237 -0.022171516 -0.24521544 -0.75421014 -2215.5962 0 224600 -2215.5962 -2215.5962 7.8423462e-05 0.001097659 0.00081598685 -0.0016783755 -2215.5962 0 224700 -2215.5962 -2215.5962 2.572651e-06 5.8396519e-07 1.178337e-05 -4.6493825e-06 -2215.5962 0 224800 -2215.5962 -2215.5962 -1.8761871e-07 -1.6779021e-07 -4.0680616e-07 1.1740243e-08 -2215.5962 0 224900 -2215.5962 -2215.5962 3.1132188e-08 5.8093491e-08 3.6355987e-08 -1.052915e-09 -2215.5962 0 224906 -2215.5962 -2215.5962 -7.3126038e-09 -4.0778287e-08 4.1061815e-09 1.4734294e-08 -2215.5962 0 Loop time of 4.62647 on 1 procs for 1096 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.45290138 -2215.59616301 -2215.59616301 Force two-norm initial, final = 20.9614 5.36749e-11 Force max component initial, final = 20.1123 3.87716e-11 Final line search alpha, max atom move = 1 3.87716e-11 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3382 | 3.3382 | 3.3382 | 0.0 | 72.15 Neigh | 0.68948 | 0.68948 | 0.68948 | 0.0 | 14.90 Comm | 0.21364 | 0.21364 | 0.21364 | 0.0 | 4.62 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.01 Modify | 0.001509 | 0.001509 | 0.001509 | 0.0 | 0.03 Other | | 0.3833 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59822 ave 59822 max 59822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59822 Ave neighs/atom = 515.707 Neighbor list builds = 260 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224906 -2216.9652 -2216.9652 -7537.8712 327.55361 56.25161 -22997.419 -2216.9652 0 225000 -2217.1363 -2217.1363 -463.50901 932.46305 -1340.3072 -982.68284 -2217.1363 0 225100 -2217.1382 -2217.1382 26.33628 71.505495 64.156401 -56.653056 -2217.1382 0 225200 -2217.1383 -2217.1383 -5.3683461 -27.253226 34.75867 -23.610482 -2217.1383 0 225300 -2217.1384 -2217.1384 -4.181042 -4.8546428 -8.1479779 0.45949463 -2217.1384 0 225400 -2217.1384 -2217.1384 0.090411027 -0.095657336 -0.46611425 0.83300467 -2217.1384 0 225500 -2217.1384 -2217.1384 0.69485785 1.0933195 0.42937207 0.56188202 -2217.1384 0 225523 -2217.1384 -2217.1384 0.026777449 0.046435347 0.014884788 0.019012212 -2217.1384 0 Loop time of 2.91509 on 1 procs for 617 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.9652476 -2217.13835379 -2217.13835379 Force two-norm initial, final = 22.8006 9.6939e-05 Force max component initial, final = 21.8675 4.41241e-05 Final line search alpha, max atom move = 1 4.41241e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8883 | 1.8883 | 1.8883 | 0.0 | 64.78 Neigh | 0.67779 | 0.67779 | 0.67779 | 0.0 | 23.25 Comm | 0.14749 | 0.14749 | 0.14749 | 0.0 | 5.06 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.03 Other | | 0.2005 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59814 ave 59814 max 59814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59814 Ave neighs/atom = 515.638 Neighbor list builds = 268 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225523 -2218.6136 -2218.6136 -8015.7001 -272.31677 233.00135 -24007.785 -2218.6136 0 225600 -2218.8039 -2218.8039 -247.72546 -458.27034 -234.29257 -50.613457 -2218.8039 0 225700 -2218.8069 -2218.8069 -22.521057 -420.65671 -10.69385 363.78739 -2218.8069 0 225800 -2218.807 -2218.807 -5.3721506 -12.81705 -3.5464897 0.24708766 -2218.807 0 225900 -2218.807 -2218.807 15.775398 7.752215 29.983436 9.5905416 -2218.807 0 226000 -2218.807 -2218.807 -1.6578216 -0.81416254 -2.0137914 -2.145511 -2218.807 0 226100 -2218.807 -2218.807 1.3916216 3.3567198 1.7002518 -0.8821069 -2218.807 0 226178 -2218.807 -2218.807 -0.32222588 -0.70676786 0.11618922 -0.376099 -2218.807 0 Loop time of 3.09468 on 1 procs for 655 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 = -2218.61356811 -2218.806998 -2218.806998 Force two-norm initial, final = 23.8225 0.00105488 Force max component initial, final = 22.8151 0.000671183 Final line search alpha, max atom move = 1 0.000671183 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8995 | 1.8995 | 1.8995 | 0.0 | 61.38 Neigh | 0.80842 | 0.80842 | 0.80842 | 0.0 | 26.12 Comm | 0.11028 | 0.11028 | 0.11028 | 0.0 | 3.56 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.03 Other | | 0.2755 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 274 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226178 -2220.3175 -2220.3175 -8152.0421 -1179.1435 597.53981 -23874.523 -2220.3175 0 226200 -2220.4877 -2220.4877 2977.3887 1885.4838 8560.0234 -1513.341 -2220.4877 0 226300 -2220.5108 -2220.5108 -1160.0783 -899.22465 -927.05524 -1653.9551 -2220.5108 0 226400 -2220.5117 -2220.5117 -33.185653 67.702781 -36.691154 -130.56859 -2220.5117 0 226500 -2220.5118 -2220.5118 -4.6221835 -2.3132771 -10.449957 -1.1033167 -2220.5118 0 226600 -2220.5118 -2220.5118 -2.9420945 -1.2058641 1.7346406 -9.3550599 -2220.5118 0 226700 -2220.5118 -2220.5118 -0.73135634 -0.8039931 -0.93032215 -0.45975378 -2220.5118 0 226800 -2220.5118 -2220.5118 0.45512077 1.0744524 1.7524831 -1.4615732 -2220.5118 0 226900 -2220.5118 -2220.5118 -0.95920839 -1.3042183 -0.78732371 -0.78608318 -2220.5118 0 227000 -2220.5118 -2220.5118 -0.1756807 -0.14142005 -0.22494808 -0.16067397 -2220.5118 0 227096 -2220.5118 -2220.5118 0.01908031 -0.061346458 -0.095288254 0.21387564 -2220.5118 0 Loop time of 3.99955 on 1 procs for 918 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.31750395 -2220.5118038 -2220.5118038 Force two-norm initial, final = 23.7381 0.000246997 Force max component initial, final = 22.6751 0.000203148 Final line search alpha, max atom move = 1 0.000203148 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7871 | 2.7871 | 2.7871 | 0.0 | 69.69 Neigh | 0.671 | 0.671 | 0.671 | 0.0 | 16.78 Comm | 0.12567 | 0.12567 | 0.12567 | 0.0 | 3.14 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.03 Other | | 0.4143 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59870 ave 59870 max 59870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59870 Ave neighs/atom = 516.121 Neighbor list builds = 276 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227096 -2221.9396 -2221.9396 -7582.848 -2198.6033 1291.9429 -21841.884 -2221.9396 0 227100 -2222.039 -2222.039 2332.4917 13294.197 6149.3507 -12446.073 -2222.039 0 227200 -2222.1019 -2222.1019 241.82789 1660.1211 -81.999045 -852.63843 -2222.1019 0 227300 -2222.1047 -2222.1047 -68.801731 -95.839398 -109.56962 -0.99617751 -2222.1047 0 227400 -2222.1047 -2222.1047 12.779633 15.927181 3.8046441 18.607073 -2222.1047 0 227500 -2222.1047 -2222.1047 -2.8162028 5.2056632 -5.017686 -8.6365857 -2222.1047 0 227600 -2222.1047 -2222.1047 -4.3775636 -2.1402909 -9.5819488 -1.4104511 -2222.1047 0 227700 -2222.1047 -2222.1047 -0.0093721389 0.0062854822 -0.0059702942 -0.028431605 -2222.1047 0 227800 -2222.1047 -2222.1047 7.7485717e-05 0.0037757078 -0.0021032721 -0.0014399786 -2222.1047 0 227900 -2222.1047 -2222.1047 5.7028169e-07 6.9668838e-08 1.7582577e-07 1.4653505e-06 -2222.1047 0 227956 -2222.1047 -2222.1047 -5.484067e-08 -1.4959346e-07 -4.9742172e-09 -9.9543324e-09 -2222.1047 0 Loop time of 3.75435 on 1 procs for 860 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.93964292 -2222.10474077 -2222.10474077 Force two-norm initial, final = 21.8445 2.12852e-10 Force max component initial, final = 20.7327 1.41913e-10 Final line search alpha, max atom move = 1 1.41913e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5675 | 2.5675 | 2.5675 | 0.0 | 68.39 Neigh | 0.65871 | 0.65871 | 0.65871 | 0.0 | 17.55 Comm | 0.18658 | 0.18658 | 0.18658 | 0.0 | 4.97 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.03 Other | | 0.3401 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 247 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 : 227956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227956 -2223.2806 -2223.2806 -6260.2761 -3349.5764 2174.1152 -17605.367 -2223.2806 0 228000 -2223.3799 -2223.3799 106.8519 452.85042 -526.64525 394.35053 -2223.3799 0 228100 -2223.387 -2223.387 -295.29032 -238.92334 -226.48818 -420.45946 -2223.387 0 228200 -2223.3871 -2223.3871 -47.291622 -44.005743 -29.832518 -68.036605 -2223.3871 0 228300 -2223.3871 -2223.3871 2.1959735 8.4405605 -1.9839629 0.1313229 -2223.3871 0 228400 -2223.3871 -2223.3871 0.031763742 -1.7356737 1.9125904 -0.081625425 -2223.3871 0 228500 -2223.3871 -2223.3871 0.037380774 0.019792531 0.02886247 0.063487321 -2223.3871 0 228600 -2223.3871 -2223.3871 0.00025512785 0.00025192992 0.0010384029 -0.00052494923 -2223.3871 0 228700 -2223.3871 -2223.3871 -1.3825318e-06 -2.6103434e-05 -2.9552002e-05 5.1507841e-05 -2223.3871 0 228786 -2223.3871 -2223.3871 -1.0326941e-08 3.1887371e-08 2.925838e-09 -6.5794031e-08 -2223.3871 0 Loop time of 3.74542 on 1 procs for 830 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.28061819 -2223.38708295 -2223.38708295 Force two-norm initial, final = 17.9138 8.39687e-11 Force max component initial, final = 16.7029 6.24271e-11 Final line search alpha, max atom move = 1 6.24271e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5549 | 2.5549 | 2.5549 | 0.0 | 68.21 Neigh | 0.68327 | 0.68327 | 0.68327 | 0.0 | 18.24 Comm | 0.20006 | 0.20006 | 0.20006 | 0.0 | 5.34 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.03 Other | | 0.3058 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60039 ave 60039 max 60039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60039 Ave neighs/atom = 517.578 Neighbor list builds = 269 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228786 -2224.1271 -2224.1271 -3986.3463 -4362.5326 3256.3409 -10852.847 -2224.1271 0 228800 -2224.1608 -2224.1608 188.16141 861.28984 110.35981 -407.16543 -2224.1608 0 228900 -2224.1679 -2224.1679 7.0789672 25.009616 -0.95885975 -2.8138544 -2224.1679 0 229000 -2224.168 -2224.168 -39.976327 -13.553001 -26.836804 -79.539176 -2224.168 0 229100 -2224.168 -2224.168 -12.21415 -35.693795 -5.0399578 4.091302 -2224.168 0 229200 -2224.168 -2224.168 1.4352758 1.1812648 1.4580892 1.6664735 -2224.168 0 229300 -2224.168 -2224.168 -5.733589 -9.2937897 -8.6315407 0.72456342 -2224.168 0 229400 -2224.168 -2224.168 0.029099541 0.028789206 0.011301679 0.047207737 -2224.168 0 229500 -2224.168 -2224.168 0.0062211594 -0.0024032244 0.01369942 0.0073672827 -2224.168 0 229600 -2224.168 -2224.168 0.00052290704 0.00054178692 0.00049495466 0.00053197953 -2224.168 0 229678 -2224.168 -2224.168 -2.1580046e-07 -8.541749e-07 -3.1051551e-07 5.1728904e-07 -2224.168 0 Loop time of 3.78597 on 1 procs for 892 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.12710603 -2224.16803944 -2224.16803944 Force two-norm initial, final = 11.981 1.0933e-09 Force max component initial, final = 10.2925 8.09953e-10 Final line search alpha, max atom move = 1 8.09953e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6399 | 2.6399 | 2.6399 | 0.0 | 69.73 Neigh | 0.64718 | 0.64718 | 0.64718 | 0.0 | 17.09 Comm | 0.16625 | 0.16625 | 0.16625 | 0.0 | 4.39 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.03 Other | | 0.3312 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60038 ave 60038 max 60038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60038 Ave neighs/atom = 517.569 Neighbor list builds = 250 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 : 229678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229678 -2224.3542 -2224.3542 -1078.9605 -4982.2759 4398.3906 -2652.9963 -2224.3542 0 229700 -2224.3585 -2224.3585 -243.53329 -181.64552 -349.23808 -199.71626 -2224.3585 0 229800 -2224.359 -2224.359 23.858495 60.866547 61.189583 -50.480644 -2224.359 0 229900 -2224.359 -2224.359 6.8889036 11.967646 1.3921023 7.3069628 -2224.359 0 230000 -2224.359 -2224.359 10.566574 -4.3426274 22.916729 13.125621 -2224.359 0 230100 -2224.359 -2224.359 -1.1389999 -1.5224392 -0.15674625 -1.7378141 -2224.359 0 230200 -2224.359 -2224.359 0.60475924 1.2431042 2.471044 -1.8998705 -2224.359 0 230300 -2224.359 -2224.359 -0.027752271 0.17219529 0.29440795 -0.54986006 -2224.359 0 230315 -2224.359 -2224.359 0.1722415 0.35686117 -0.62959417 0.78945751 -2224.359 0 Loop time of 2.81917 on 1 procs for 637 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.35424841 -2224.35904914 -2224.35904914 Force two-norm initial, final = 6.86683 0.00112973 Force max component initial, final = 4.72392 0.000748526 Final line search alpha, max atom move = 1 0.000748526 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8257 | 1.8257 | 1.8257 | 0.0 | 64.76 Neigh | 0.53402 | 0.53402 | 0.53402 | 0.0 | 18.94 Comm | 0.11088 | 0.11088 | 0.11088 | 0.0 | 3.93 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.013146 | 0.013146 | 0.013146 | 0.0 | 0.47 Other | | 0.3353 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 Neighbor list builds = 203 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230315 -2224.0137 -2224.0137 1639.9662 -5115.133 5105.7037 4929.3279 -2224.0137 0 230400 -2224.0236 -2224.0236 -761.12185 -1101.8745 33.563332 -1215.0544 -2224.0236 0 230500 -2224.0236 -2224.0236 -11.732055 -22.485263 -5.8724282 -6.8384743 -2224.0236 0 230600 -2224.0236 -2224.0236 6.6797531 3.9598592 -6.4106988 22.490099 -2224.0236 0 230700 -2224.0236 -2224.0236 -0.44492064 -3.3207642 1.8026045 0.18339774 -2224.0236 0 230800 -2224.0236 -2224.0236 0.14221522 -0.013715361 0.50076054 -0.060399512 -2224.0236 0 230900 -2224.0236 -2224.0236 0.085667956 -0.095785085 -0.054066848 0.4068558 -2224.0236 0 230913 -2224.0236 -2224.0236 -0.19682862 -0.10145848 -0.24349915 -0.24552823 -2224.0236 0 Loop time of 2.57252 on 1 procs for 598 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.01366496 -2224.0236475 -2224.0236475 Force two-norm initial, final = 8.45802 0.000363171 Force max component initial, final = 4.84959 0.000232773 Final line search alpha, max atom move = 1 0.000232773 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7357 | 1.7357 | 1.7357 | 0.0 | 67.47 Neigh | 0.52335 | 0.52335 | 0.52335 | 0.0 | 20.34 Comm | 0.10729 | 0.10729 | 0.10729 | 0.0 | 4.17 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.03 Other | | 0.2053 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60046 ave 60046 max 60046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60046 Ave neighs/atom = 517.638 Neighbor list builds = 164 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230913 -2223.2369 -2223.2369 4251.363 875.19331 295.23103 11583.665 -2223.2369 0 231000 -2223.2755 -2223.2755 106.04881 -1.6339615 192.92023 126.86016 -2223.2755 0 231100 -2223.2757 -2223.2757 54.981718 35.147227 20.907949 108.88998 -2223.2757 0 231200 -2223.2758 -2223.2758 -3.485423 -9.2904606 -6.3611602 5.1953519 -2223.2758 0 231300 -2223.2758 -2223.2758 -0.90239526 9.6841569 -4.3428583 -8.0484844 -2223.2758 0 231400 -2223.2758 -2223.2758 -0.075790217 0.15521257 -0.2553494 -0.12723382 -2223.2758 0 231500 -2223.2758 -2223.2758 -0.034037106 -0.066156151 0.014083819 -0.050038987 -2223.2758 0 231600 -2223.2758 -2223.2758 -0.02260246 -0.024537296 -0.034662606 -0.0086074796 -2223.2758 0 231700 -2223.2758 -2223.2758 -2.044161e-05 3.2803061e-05 0.00022672976 -0.00032085765 -2223.2758 0 231800 -2223.2758 -2223.2758 2.0615441e-06 1.3333571e-06 4.3103596e-06 5.4091578e-07 -2223.2758 0 231873 -2223.2758 -2223.2758 -3.5843831e-08 -9.4358935e-08 1.2398017e-07 -1.3715273e-07 -2223.2758 0 Loop time of 3.21166 on 1 procs for 960 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 = -2223.23687976 -2223.27575733 -2223.27575733 Force two-norm initial, final = 11.5486 3.64048e-10 Force max component initial, final = 10.9833 1.30037e-10 Final line search alpha, max atom move = 1 1.30037e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3724 | 2.3724 | 2.3724 | 0.0 | 73.87 Neigh | 0.3993 | 0.3993 | 0.3993 | 0.0 | 12.43 Comm | 0.14634 | 0.14634 | 0.14634 | 0.0 | 4.56 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.016828 | 0.016828 | 0.016828 | 0.0 | 0.52 Other | | 0.2765 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 162 Dangerous builds = 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 : 231873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231873 -2222.4299 -2222.4299 4284.1986 -4272.5461 4753.7033 12371.439 -2222.4299 0 231900 -2222.4723 -2222.4723 -1765.5887 -2495.3691 -236.46671 -2564.9302 -2222.4723 0 232000 -2222.4759 -2222.4759 37.313155 -25.135399 86.011092 51.063773 -2222.4759 0 232100 -2222.476 -2222.476 36.48926 74.046724 35.669577 -0.24852121 -2222.476 0 232200 -2222.476 -2222.476 0.90448094 1.5640655 -3.4741661 4.6235434 -2222.476 0 232300 -2222.476 -2222.476 4.5547307 6.8582593 1.8423759 4.963557 -2222.476 0 232400 -2222.476 -2222.476 0.25651318 0.031422233 0.44595154 0.29216576 -2222.476 0 232500 -2222.476 -2222.476 0.20952343 0.21161038 0.31319883 0.10376107 -2222.476 0 232600 -2222.476 -2222.476 -0.12910423 -0.39668496 -0.15917261 0.16854487 -2222.476 0 232684 -2222.476 -2222.476 -0.0028048801 -0.0043973656 -0.00061054962 -0.0034067249 -2222.476 0 Loop time of 2.33485 on 1 procs for 811 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 = -2222.42988431 -2222.47598228 -2222.47598228 Force two-norm initial, final = 13.7377 5.4025e-06 Force max component initial, final = 11.733 4.17224e-06 Final line search alpha, max atom move = 1 4.17224e-06 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6784 | 1.6784 | 1.6784 | 0.0 | 71.88 Neigh | 0.3624 | 0.3624 | 0.3624 | 0.0 | 15.52 Comm | 0.12716 | 0.12716 | 0.12716 | 0.0 | 5.45 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.016998 | 0.016998 | 0.016998 | 0.0 | 0.73 Other | | 0.1497 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59974 ave 59974 max 59974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59974 Ave neighs/atom = 517.017 Neighbor list builds = 180 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232684 -2221.5005 -2221.5005 5183.7264 -3650.7061 4501.0484 14700.837 -2221.5005 0 232700 -2221.5527 -2221.5527 312.14171 76.105758 1276.4077 -416.08834 -2221.5527 0 232800 -2221.561 -2221.561 288.56497 -168.55836 739.11488 295.1384 -2221.561 0 232900 -2221.5612 -2221.5612 32.205615 55.449033 42.891123 -1.7233095 -2221.5612 0 233000 -2221.5612 -2221.5612 0.8753974 5.3360008 3.4826154 -6.192424 -2221.5612 0 233100 -2221.5612 -2221.5612 -2.9864715 -7.1612245 -5.3153836 3.5171935 -2221.5612 0 233200 -2221.5612 -2221.5612 1.4857214 1.2859161 1.4505526 1.7206954 -2221.5612 0 233300 -2221.5612 -2221.5612 -0.030222489 -0.024657475 -0.031014513 -0.034995478 -2221.5612 0 233400 -2221.5612 -2221.5612 2.9543859e-05 -0.00052570356 0.00063504089 -2.0705751e-05 -2221.5612 0 233500 -2221.5612 -2221.5612 9.5756755e-08 7.2851117e-07 1.1444286e-06 -1.5856695e-06 -2221.5612 0 233548 -2221.5612 -2221.5612 -4.0501212e-08 3.6442764e-08 7.2155787e-08 -2.3010219e-07 -2221.5612 0 Loop time of 2.07783 on 1 procs for 864 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 = -2221.50049218 -2221.56120656 -2221.56120656 Force two-norm initial, final = 15.6121 4.25009e-10 Force max component initial, final = 13.9454 2.18266e-10 Final line search alpha, max atom move = 1 2.18266e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5058 | 1.5058 | 1.5058 | 0.0 | 72.47 Neigh | 0.29132 | 0.29132 | 0.29132 | 0.0 | 14.02 Comm | 0.101 | 0.101 | 0.101 | 0.0 | 4.86 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.05 Other | | 0.1785 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 231 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233548 -2220.6068 -2220.6068 5045.2659 -3150.0277 3904.6574 14381.168 -2220.6068 0 233600 -2220.6626 -2220.6626 -558.88543 -404.99591 -1075.1457 -196.5147 -2220.6626 0 233700 -2220.665 -2220.665 65.142125 17.451321 54.852389 123.12267 -2220.665 0 233800 -2220.665 -2220.665 20.189509 57.545276 -3.6915071 6.7147581 -2220.665 0 233900 -2220.665 -2220.665 -0.75538608 0.85879702 -3.5035042 0.37854896 -2220.665 0 234000 -2220.665 -2220.665 -0.14441064 -0.1739787 -0.18148192 -0.077771292 -2220.665 0 234064 -2220.665 -2220.665 -0.0083050533 -0.0068232593 -0.005949648 -0.012142253 -2220.665 0 Loop time of 1.15002 on 1 procs for 516 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 = -2220.60680717 -2220.6649906 -2220.6649906 Force two-norm initial, final = 15.0731 2.06232e-05 Force max component initial, final = 13.6461 1.15211e-05 Final line search alpha, max atom move = 1 1.15211e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71898 | 0.71898 | 0.71898 | 0.0 | 62.52 Neigh | 0.27585 | 0.27585 | 0.27585 | 0.0 | 23.99 Comm | 0.040055 | 0.040055 | 0.040055 | 0.0 | 3.48 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.05 Other | | 0.1145 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59904 ave 59904 max 59904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59904 Ave neighs/atom = 516.414 Neighbor list builds = 198 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234064 -2219.8254 -2219.8254 4496.8596 -2573.8782 3200.6115 12863.845 -2219.8254 0 234100 -2219.8685 -2219.8685 1998.2504 1579.2818 1118.6827 3296.7868 -2219.8685 0 234200 -2219.8715 -2219.8715 -11.018658 -7.0927352 -18.800387 -7.1628517 -2219.8715 0 234300 -2219.8715 -2219.8715 -3.2746423 4.6475436 0.78837586 -15.259846 -2219.8715 0 234400 -2219.8715 -2219.8715 0.026714657 9.2946683 -2.6799928 -6.5345315 -2219.8715 0 234500 -2219.8715 -2219.8715 -0.22079612 3.2654746 -1.1692482 -2.7586147 -2219.8715 0 234600 -2219.8715 -2219.8715 -0.0186863 -0.0026244101 -0.047382843 -0.0060516459 -2219.8715 0 234700 -2219.8715 -2219.8715 -0.0023836162 -0.0073259033 0.0021533878 -0.001978333 -2219.8715 0 234800 -2219.8715 -2219.8715 -6.2983328e-07 -3.2754837e-06 -6.1835251e-07 2.0043364e-06 -2219.8715 0 234835 -2219.8715 -2219.8715 -9.8201741e-06 -8.1216596e-06 9.136894e-07 -2.2252552e-05 -2219.8715 0 Loop time of 2.46976 on 1 procs for 771 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 = -2219.8254153 -2219.8715076 -2219.8715076 Force two-norm initial, final = 13.3646 2.25838e-08 Force max component initial, final = 12.2099 2.11205e-08 Final line search alpha, max atom move = 1 2.11205e-08 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7939 | 1.7939 | 1.7939 | 0.0 | 72.63 Neigh | 0.33397 | 0.33397 | 0.33397 | 0.0 | 13.52 Comm | 0.1395 | 0.1395 | 0.1395 | 0.0 | 5.65 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.04 Other | | 0.2013 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59891 ave 59891 max 59891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59891 Ave neighs/atom = 516.302 Neighbor list builds = 173 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234835 -2219.1971 -2219.1971 3670.1579 -1933.2202 2508.5274 10435.166 -2219.1971 0 234900 -2219.227 -2219.227 -23.666507 334.72702 -679.42179 273.69525 -2219.227 0 235000 -2219.2277 -2219.2277 -74.49453 -126.87367 -67.986838 -28.623087 -2219.2277 0 235100 -2219.2277 -2219.2277 -7.9941345 -17.396988 -2.817732 -3.7676831 -2219.2277 0 235200 -2219.2277 -2219.2277 -1.4445964 -1.300233 0.92574563 -3.9593018 -2219.2277 0 235300 -2219.2277 -2219.2277 1.0604348 1.0718236 2.5076802 -0.39819928 -2219.2277 0 235400 -2219.2277 -2219.2277 0.098352167 0.082549323 -0.25698696 0.46949414 -2219.2277 0 235500 -2219.2277 -2219.2277 0.074865518 0.089983464 -0.11090624 0.24551933 -2219.2277 0 235600 -2219.2277 -2219.2277 -0.0025774972 -0.0066448715 -0.018084751 0.016997131 -2219.2277 0 235700 -2219.2277 -2219.2277 -2.9255442e-05 -0.00047913127 0.0019122975 -0.0015209326 -2219.2277 0 235800 -2219.2277 -2219.2277 0.00020756771 -0.00018099496 0.00039017994 0.00041351815 -2219.2277 0 235900 -2219.2277 -2219.2277 -3.8759498e-07 -4.6377804e-07 -9.1681251e-08 -6.0732566e-07 -2219.2277 0 235999 -2219.2277 -2219.2277 3.0634254e-08 1.3559321e-07 1.4274625e-07 -1.864367e-07 -2219.2277 0 Loop time of 3.44995 on 1 procs for 1164 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 = -2219.19707762 -2219.22767868 -2219.22767868 Force two-norm initial, final = 10.7967 3.00856e-10 Force max component initial, final = 9.90729 1.77002e-10 Final line search alpha, max atom move = 1 1.77002e-10 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6026 | 2.6026 | 2.6026 | 0.0 | 75.44 Neigh | 0.37797 | 0.37797 | 0.37797 | 0.0 | 10.96 Comm | 0.15287 | 0.15287 | 0.15287 | 0.0 | 4.43 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.01 Modify | 0.0012932 | 0.0012932 | 0.0012932 | 0.0 | 0.04 Other | | 0.3149 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59851 ave 59851 max 59851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59851 Ave neighs/atom = 515.957 Neighbor list builds = 203 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235999 -2218.7412 -2218.7412 2661.3965 -1401.5037 1759.8486 7625.8448 -2218.7412 0 236000 -2218.7421 -2218.7421 -1786.1251 -2401.4694 -1592.3621 -1364.5439 -2218.7421 0 236100 -2218.7575 -2218.7575 -405.97642 -726.14392 -41.559919 -450.22541 -2218.7575 0 236200 -2218.7577 -2218.7577 -1.1261934 -8.2982708 -1.1388956 6.0585864 -2218.7577 0 236300 -2218.7578 -2218.7578 6.7015651 1.9312498 12.38668 5.7867652 -2218.7578 0 236400 -2218.7578 -2218.7578 1.475537 10.952691 2.1922073 -8.7182872 -2218.7578 0 236473 -2218.7578 -2218.7578 -0.015266874 -0.011988581 -0.01876643 -0.015045611 -2218.7578 0 Loop time of 1.97589 on 1 procs for 474 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.74120643 -2218.75775445 -2218.75775445 Force two-norm initial, final = 7.87173 3.80299e-05 Force max component initial, final = 7.24167 1.78236e-05 Final line search alpha, max atom move = 1 1.78236e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3521 | 1.3521 | 1.3521 | 0.0 | 68.43 Neigh | 0.38846 | 0.38846 | 0.38846 | 0.0 | 19.66 Comm | 0.073729 | 0.073729 | 0.073729 | 0.0 | 3.73 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.03 Other | | 0.1608 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 192 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 : 236473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236473 -2218.4675 -2218.4675 1572.1354 -876.24758 1019.3576 4573.2962 -2218.4675 0 236500 -2218.4731 -2218.4731 198.60657 79.177307 306.91297 209.72943 -2218.4731 0 236600 -2218.4737 -2218.4737 -19.851045 -149.24232 86.549425 3.1397599 -2218.4737 0 236700 -2218.4737 -2218.4737 -6.5492171 17.916958 -37.838257 0.27364777 -2218.4737 0 236800 -2218.4737 -2218.4737 -0.96928201 -0.70098834 -0.77154074 -1.435317 -2218.4737 0 236900 -2218.4737 -2218.4737 0.1581343 -0.022606297 1.0856247 -0.58861553 -2218.4737 0 237000 -2218.4737 -2218.4737 0.05750803 0.048758464 0.13221828 -0.0084526562 -2218.4737 0 237058 -2218.4737 -2218.4737 0.031056317 0.080751762 0.026284521 -0.013867333 -2218.4737 0 Loop time of 2.20256 on 1 procs for 585 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 = -2218.46748713 -2218.47367052 -2218.47367052 Force two-norm initial, final = 4.72489 0.000122046 Force max component initial, final = 4.34362 7.67054e-05 Final line search alpha, max atom move = 1 7.67054e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5904 | 1.5904 | 1.5904 | 0.0 | 72.21 Neigh | 0.35835 | 0.35835 | 0.35835 | 0.0 | 16.27 Comm | 0.044712 | 0.044712 | 0.044712 | 0.0 | 2.03 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.03 Other | | 0.2082 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 162 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237058 -2218.3787 -2218.3787 510.12067 -292.10615 329.25096 1493.2172 -2218.3787 0 237100 -2218.3796 -2218.3796 -96.940502 -79.82022 -22.765369 -188.23592 -2218.3796 0 237200 -2218.3796 -2218.3796 -17.281846 28.008815 -71.071708 -8.7826441 -2218.3796 0 237300 -2218.3796 -2218.3796 -3.0158134 -3.8239792 -3.4702035 -1.7532576 -2218.3796 0 237400 -2218.3796 -2218.3796 2.23814 0.094249858 2.7192491 3.900921 -2218.3796 0 237500 -2218.3796 -2218.3796 0.95393223 1.0928363 0.2304636 1.5384968 -2218.3796 0 237600 -2218.3796 -2218.3796 -0.22840721 -0.27605717 -0.15679309 -0.25237137 -2218.3796 0 237628 -2218.3796 -2218.3796 -0.17166121 -0.18158069 -0.16451288 -0.16889005 -2218.3796 0 Loop time of 1.94088 on 1 procs for 570 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 = -2218.37874561 -2218.37963292 -2218.37963292 Force two-norm initial, final = 1.56358 0.000307789 Force max component initial, final = 1.41836 0.000172485 Final line search alpha, max atom move = 1 0.000172485 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3396 | 1.3396 | 1.3396 | 0.0 | 69.02 Neigh | 0.31096 | 0.31096 | 0.31096 | 0.0 | 16.02 Comm | 0.055422 | 0.055422 | 0.055422 | 0.0 | 2.86 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.03 Other | | 0.234 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 Neighbor list builds = 206 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237628 -2218.4756 -2218.4756 -479.04002 300.86695 -288.80075 -1449.1863 -2218.4756 0 237700 -2218.4764 -2218.4764 112.74146 120.44023 189.81133 27.972826 -2218.4764 0 237800 -2218.4764 -2218.4764 -20.52229 -8.2965331 -24.538244 -28.732093 -2218.4764 0 237900 -2218.4764 -2218.4764 -4.6812816 3.6471751 -10.996903 -6.694117 -2218.4764 0 238000 -2218.4764 -2218.4764 -0.23408283 -0.40799913 -0.30342484 0.009175479 -2218.4764 0 238100 -2218.4764 -2218.4764 -0.14340025 -0.20481246 0.0031002955 -0.22848857 -2218.4764 0 238114 -2218.4764 -2218.4764 -0.16434965 -0.30151604 -0.16585535 -0.025677556 -2218.4764 0 Loop time of 1.66686 on 1 procs for 486 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 = -2218.47559877 -2218.47643157 -2218.47643157 Force two-norm initial, final = 1.51317 0.000388416 Force max component initial, final = 1.37659 0.0002864 Final line search alpha, max atom move = 1 0.0002864 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2318 | 1.2318 | 1.2318 | 0.0 | 73.90 Neigh | 0.26681 | 0.26681 | 0.26681 | 0.0 | 16.01 Comm | 0.073826 | 0.073826 | 0.073826 | 0.0 | 4.43 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.03 Other | | 0.09379 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59761 ave 59761 max 59761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59761 Ave neighs/atom = 515.181 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 : 238114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238114 -2218.7575 -2218.7575 -1537.5306 827.62045 -990.89075 -4449.3214 -2218.7575 0 238200 -2218.7634 -2218.7634 -4.2107839 -40.54173 12.139939 15.769439 -2218.7634 0 238300 -2218.7635 -2218.7635 29.444634 39.700866 18.67677 29.956267 -2218.7635 0 238400 -2218.7635 -2218.7635 -1.4755669 -7.3189053 2.1905988 0.70160576 -2218.7635 0 238500 -2218.7635 -2218.7635 0.27005083 1.4509246 0.4796675 -1.1204396 -2218.7635 0 238600 -2218.7635 -2218.7635 0.14751853 -0.03299432 -0.01335427 0.48890419 -2218.7635 0 238700 -2218.7635 -2218.7635 -0.01231589 -0.024441328 0.0029524448 -0.015458788 -2218.7635 0 238800 -2218.7635 -2218.7635 0.0026247094 0.00060828626 0.0052066508 0.002059191 -2218.7635 0 238900 -2218.7635 -2218.7635 7.3372384e-07 -1.5019897e-06 1.0155606e-06 2.6876005e-06 -2218.7635 0 238921 -2218.7635 -2218.7635 -4.6018112e-08 -1.4813035e-07 1.1910522e-07 -1.0902921e-07 -2218.7635 0 Loop time of 2.41534 on 1 procs for 807 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 = -2218.75751366 -2218.76352594 -2218.76352594 Force two-norm initial, final = 4.58545 4.07111e-10 Force max component initial, final = 4.22629 1.40688e-10 Final line search alpha, max atom move = 1 1.40688e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8244 | 1.8244 | 1.8244 | 0.0 | 75.54 Neigh | 0.23224 | 0.23224 | 0.23224 | 0.0 | 9.62 Comm | 0.10458 | 0.10458 | 0.10458 | 0.0 | 4.33 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.04 Other | | 0.253 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59729 ave 59729 max 59729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59729 Ave neighs/atom = 514.905 Neighbor list builds = 150 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238921 -2219.2212 -2219.2212 -2425.2013 1355.9342 -1554.9947 -7076.5434 -2219.2212 0 239000 -2219.2365 -2219.2365 55.440454 165.30871 -107.44365 108.4563 -2219.2365 0 239100 -2219.2367 -2219.2367 27.430268 45.856172 17.338152 19.09648 -2219.2367 0 239200 -2219.2367 -2219.2367 1.4254085 -7.1571667 11.310025 0.12336771 -2219.2367 0 239300 -2219.2368 -2219.2368 0.83922261 0.36474161 0.43204306 1.7208832 -2219.2368 0 239400 -2219.2368 -2219.2368 0.27985491 0.27251533 0.34715318 0.21989622 -2219.2368 0 239500 -2219.2368 -2219.2368 -0.0006046563 0.0013544546 0.017373188 -0.020541611 -2219.2368 0 239600 -2219.2368 -2219.2368 0.0030648379 0.011662128 0.00050452985 -0.0029721445 -2219.2368 0 239668 -2219.2368 -2219.2368 0.0010759962 0.0010548169 0.00082729895 0.0013458727 -2219.2368 0 Loop time of 2.42533 on 1 procs for 747 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.22116579 -2219.23675075 -2219.23675075 Force two-norm initial, final = 7.30085 1.82313e-06 Force max component initial, final = 6.72114 1.2783e-06 Final line search alpha, max atom move = 1 1.2783e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7833 | 1.7833 | 1.7833 | 0.0 | 73.53 Neigh | 0.30469 | 0.30469 | 0.30469 | 0.0 | 12.56 Comm | 0.09586 | 0.09586 | 0.09586 | 0.0 | 3.95 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.03 Other | | 0.2404 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 180 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239668 -2219.8551 -2219.8551 -3349.0484 1805.5425 -2260.8006 -9591.8872 -2219.8551 0 239700 -2219.8815 -2219.8815 -3.0777258 -102.77143 -82.554611 176.09287 -2219.8815 0 239800 -2219.8838 -2219.8838 -19.736027 5.2654297 -70.004566 5.531054 -2219.8838 0 239900 -2219.8838 -2219.8838 -23.453068 2.607783 -42.461666 -30.505321 -2219.8838 0 240000 -2219.8838 -2219.8838 -2.4145994 -7.1177624 7.7690997 -7.8951355 -2219.8838 0 240100 -2219.8838 -2219.8838 0.78067445 0.38194233 0.48011597 1.479965 -2219.8838 0 240128 -2219.8838 -2219.8838 -0.35997226 -0.13554022 -0.13634755 -0.80802902 -2219.8838 0 Loop time of 1.99637 on 1 procs for 460 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.85510891 -2219.88384053 -2219.88384053 Force two-norm initial, final = 9.91488 0.00111102 Force max component initial, final = 9.1087 0.000767344 Final line search alpha, max atom move = 1 0.000767344 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2311 | 1.2311 | 1.2311 | 0.0 | 61.67 Neigh | 0.5553 | 0.5553 | 0.5553 | 0.0 | 27.82 Comm | 0.10187 | 0.10187 | 0.10187 | 0.0 | 5.10 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.02 Other | | 0.1074 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59768 ave 59768 max 59768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59768 Ave neighs/atom = 515.241 Neighbor list builds = 258 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240128 -2220.6376 -2220.6376 -4043.5543 2269.8232 -2873.4983 -11526.988 -2220.6376 0 240200 -2220.6794 -2220.6794 -90.678569 -105.51262 -64.13424 -102.38884 -2220.6794 0 240300 -2220.6805 -2220.6805 -10.487604 19.153867 -60.264104 9.6474238 -2220.6805 0 240400 -2220.6805 -2220.6805 -10.37313 -19.033258 -12.616206 0.53007399 -2220.6805 0 240500 -2220.6805 -2220.6805 2.0846501 25.060715 3.2429743 -22.049739 -2220.6805 0 240600 -2220.6805 -2220.6805 -0.6161961 -0.53331133 -0.37606179 -0.93921518 -2220.6805 0 240700 -2220.6805 -2220.6805 -0.0107365 -0.040695166 -0.003361973 0.011847638 -2220.6805 0 240800 -2220.6805 -2220.6805 -0.018286909 -0.034340229 -0.031810942 0.011290445 -2220.6805 0 240900 -2220.6805 -2220.6805 0.00029267345 0.00017773968 0.00035724217 0.00034303848 -2220.6805 0 240932 -2220.6805 -2220.6805 1.5602744e-05 -4.0025877e-06 4.0648429e-05 1.016239e-05 -2220.6805 0 Loop time of 2.79903 on 1 procs for 804 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.63758661 -2220.68053912 -2220.68053912 Force two-norm initial, final = 11.9729 4.42273e-08 Force max component initial, final = 10.9439 3.85839e-08 Final line search alpha, max atom move = 1 3.85839e-08 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1193 | 2.1193 | 2.1193 | 0.0 | 75.72 Neigh | 0.37498 | 0.37498 | 0.37498 | 0.0 | 13.40 Comm | 0.10716 | 0.10716 | 0.10716 | 0.0 | 3.83 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.03 Other | | 0.1965 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59751 ave 59751 max 59751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59751 Ave neighs/atom = 515.095 Neighbor list builds = 197 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240932 -2221.5268 -2221.5268 -4496.2162 2775.7329 -3457.7911 -12806.591 -2221.5268 0 241000 -2221.5792 -2221.5792 -46.933835 525.3856 212.4622 -878.6493 -2221.5792 0 241100 -2221.5803 -2221.5803 -12.795219 -57.604888 -156.12472 175.34396 -2221.5803 0 241200 -2221.5804 -2221.5804 3.5564368 4.1290808 4.8379607 1.7022688 -2221.5804 0 241300 -2221.5804 -2221.5804 -21.38799 -13.472681 -48.738771 -1.9525199 -2221.5804 0 241332 -2221.5804 -2221.5804 -0.13078814 -0.24297735 -0.16339614 0.014009091 -2221.5804 0 Loop time of 1.7669 on 1 procs for 400 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.52675566 -2221.58039312 -2221.58039312 Force two-norm initial, final = 13.4102 0.000425987 Force max component initial, final = 12.1556 0.000230532 Final line search alpha, max atom move = 1 0.000230532 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9621 | 0.9621 | 0.9621 | 0.0 | 54.45 Neigh | 0.58212 | 0.58212 | 0.58212 | 0.0 | 32.95 Comm | 0.099292 | 0.099292 | 0.099292 | 0.0 | 5.62 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.03 Other | | 0.1228 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 259 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241332 -2222.4439 -2222.4439 -4575.4841 3291.2049 -3946.1578 -13071.5 -2222.4439 0 241400 -2222.4987 -2222.4987 481.059 275.77361 683.11808 484.28532 -2222.4987 0 241500 -2222.4998 -2222.4998 -59.425811 -82.368151 11.977488 -107.88677 -2222.4998 0 241600 -2222.4998 -2222.4998 16.158297 48.676267 7.9181817 -8.1195586 -2222.4998 0 241700 -2222.4998 -2222.4998 0.59715494 1.0720025 0.90454709 -0.18508477 -2222.4998 0 241800 -2222.4998 -2222.4998 -0.44679411 -0.41570233 -0.83594734 -0.088732661 -2222.4998 0 241900 -2222.4998 -2222.4998 0.12576401 0.21835656 -0.12544184 0.28437733 -2222.4998 0 242000 -2222.4998 -2222.4998 0.053870787 0.031830974 0.077548125 0.052233262 -2222.4998 0 242100 -2222.4998 -2222.4998 0.089050254 0.073048661 0.075103277 0.11899882 -2222.4998 0 242200 -2222.4998 -2222.4998 0.0010451509 0.0014886274 0.00066710841 0.00097971691 -2222.4998 0 242300 -2222.4998 -2222.4998 4.0958462e-07 1.1777955e-05 -5.8513649e-06 -4.6978367e-06 -2222.4998 0 242343 -2222.4998 -2222.4998 1.5495751e-08 -6.0064864e-08 5.2634869e-08 5.3917247e-08 -2222.4998 0 Loop time of 3.13897 on 1 procs for 1011 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 = -2222.44392888 -2222.49982436 -2222.49982436 Force two-norm initial, final = 13.8748 2.13486e-10 Force max component initial, final = 12.4034 5.69697e-11 Final line search alpha, max atom move = 1 5.69697e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2657 | 2.2657 | 2.2657 | 0.0 | 72.18 Neigh | 0.43459 | 0.43459 | 0.43459 | 0.0 | 13.84 Comm | 0.16798 | 0.16798 | 0.16798 | 0.0 | 5.35 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.04 Other | | 0.2692 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 190 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242343 -2223.2612 -2223.2612 -3939.3552 3808.4218 -4283.7359 -11342.751 -2223.2612 0 242400 -2223.3029 -2223.3029 153.13758 -400.27294 839.2086 20.477074 -2223.3029 0 242500 -2223.3045 -2223.3045 -18.120877 -65.572013 30.819575 -19.610194 -2223.3045 0 242600 -2223.3045 -2223.3045 -10.943069 -30.961556 4.9708937 -6.8385441 -2223.3045 0 242700 -2223.3045 -2223.3045 -0.052845271 -0.023368024 -0.0047309553 -0.13043683 -2223.3045 0 242800 -2223.3045 -2223.3045 0.0090246087 -0.022711688 0.0085404587 0.041245055 -2223.3045 0 242846 -2223.3045 -2223.3045 0.0036467299 -0.028589128 0.023576171 0.015953147 -2223.3045 0 Loop time of 1.77958 on 1 procs for 503 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 = -2223.2611787 -2223.30451159 -2223.30451159 Force two-norm initial, final = 12.5278 3.92443e-05 Force max component initial, final = 10.76 2.71084e-05 Final line search alpha, max atom move = 1 2.71084e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1868 | 1.1868 | 1.1868 | 0.0 | 66.69 Neigh | 0.39129 | 0.39129 | 0.39129 | 0.0 | 21.99 Comm | 0.066253 | 0.066253 | 0.066253 | 0.0 | 3.72 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.03 Other | | 0.1345 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 180 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242846 -2223.7944 -2223.7944 -2540.7698 4144.2933 -4375.2591 -7391.3437 -2223.7944 0 242900 -2223.8126 -2223.8126 -218.07225 -123.27535 -296.74836 -234.19304 -2223.8126 0 243000 -2223.8136 -2223.8136 4.7330647 -7.5751496 15.818229 5.9561142 -2223.8136 0 243100 -2223.8136 -2223.8136 -3.0301803 -3.1968478 0.26292239 -6.1566156 -2223.8136 0 243200 -2223.8136 -2223.8136 0.063870213 0.11272197 0.054557163 0.024331504 -2223.8136 0 243300 -2223.8136 -2223.8136 0.033420405 0.024583015 -0.031148821 0.10682702 -2223.8136 0 243400 -2223.8136 -2223.8136 -0.0087900881 -0.011124839 -0.0067133286 -0.0085320963 -2223.8136 0 243447 -2223.8136 -2223.8136 5.9118849e-05 1.5331485e-05 -0.00074523188 0.00090725694 -2223.8136 0 Loop time of 1.8358 on 1 procs for 601 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 = -2223.79439128 -2223.81360297 -2223.81360297 Force two-norm initial, final = 9.32105 1.11898e-06 Force max component initial, final = 7.00991 8.6048e-07 Final line search alpha, max atom move = 1 8.6048e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3443 | 1.3443 | 1.3443 | 0.0 | 73.23 Neigh | 0.30465 | 0.30465 | 0.30465 | 0.0 | 16.60 Comm | 0.061786 | 0.061786 | 0.061786 | 0.0 | 3.37 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.04 Other | | 0.1242 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 138 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243447 -2223.8383 -2223.8383 -30.693107 4383.3803 -4036.2988 -439.16083 -2223.8383 0 243500 -2223.8406 -2223.8406 -33.499216 -60.071585 85.6347 -126.06076 -2223.8406 0 243600 -2223.8406 -2223.8406 -7.227074 -5.6403383 -0.13165002 -15.909234 -2223.8406 0 243700 -2223.8407 -2223.8407 -14.580567 -11.426272 -11.22245 -21.092979 -2223.8407 0 243800 -2223.8407 -2223.8407 -2.0732234 4.6786927 -14.490089 3.5917263 -2223.8407 0 243900 -2223.8407 -2223.8407 -0.96749245 -1.5066468 -1.1664511 -0.22937945 -2223.8407 0 244000 -2223.8407 -2223.8407 -0.014527209 -0.10845125 -0.029159571 0.094029196 -2223.8407 0 244100 -2223.8407 -2223.8407 -0.00097462032 -0.0029424718 -0.0052963905 0.0053150014 -2223.8407 0 244148 -2223.8407 -2223.8407 -1.7559776e-05 1.1578888e-05 4.7178296e-05 -0.00011143651 -2223.8407 0 Loop time of 2.49958 on 1 procs for 701 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.83828183 -2223.84067677 -2223.84067677 Force two-norm initial, final = 5.70936 1.28278e-07 Force max component initial, final = 4.15655 1.05671e-07 Final line search alpha, max atom move = 1 1.05671e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.845 | 1.845 | 1.845 | 0.0 | 73.81 Neigh | 0.31577 | 0.31577 | 0.31577 | 0.0 | 12.63 Comm | 0.087023 | 0.087023 | 0.087023 | 0.0 | 3.48 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.03 Other | | 0.2508 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 Neighbor list builds = 172 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244148 -2223.2595 -2223.2595 3052.3003 4186.5087 -3318.8235 8289.2157 -2223.2595 0 244200 -2223.2815 -2223.2815 -233.42814 133.42829 -1497.4988 663.78604 -2223.2815 0 244300 -2223.2824 -2223.2824 17.871397 0.98427785 9.6466334 42.983279 -2223.2824 0 244400 -2223.2825 -2223.2825 -101.10844 -130.37409 -124.83403 -48.117196 -2223.2825 0 244500 -2223.2825 -2223.2825 -1.2253225 -1.778268 -0.80840532 -1.0892942 -2223.2825 0 244600 -2223.2825 -2223.2825 8.9429446 2.6336309 11.612122 12.583081 -2223.2825 0 244700 -2223.2825 -2223.2825 -1.6098646 -1.4868873 -2.1964884 -1.1462179 -2223.2825 0 244800 -2223.2825 -2223.2825 0.0091740481 0.016074825 0.026154094 -0.014706775 -2223.2825 0 244900 -2223.2825 -2223.2825 0.00012305872 0.0010787821 0.00036291879 -0.0010725247 -2223.2825 0 245000 -2223.2825 -2223.2825 1.069789e-05 1.7994763e-05 3.4902843e-05 -2.0803936e-05 -2223.2825 0 245064 -2223.2825 -2223.2825 -4.582547e-08 -1.1697129e-06 -7.1677237e-07 1.7490089e-06 -2223.2825 0 Loop time of 3.3081 on 1 procs for 916 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 = -2223.25947998 -2223.28246276 -2223.28246276 Force two-norm initial, final = 9.71635 2.11365e-09 Force max component initial, final = 7.86025 1.65843e-09 Final line search alpha, max atom move = 1 1.65843e-09 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3935 | 2.3935 | 2.3935 | 0.0 | 72.35 Neigh | 0.53182 | 0.53182 | 0.53182 | 0.0 | 16.08 Comm | 0.14191 | 0.14191 | 0.14191 | 0.0 | 4.29 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.03 Other | | 0.2397 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59814 ave 59814 max 59814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59814 Ave neighs/atom = 515.638 Neighbor list builds = 246 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 : 245064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245064 -2222.0984 -2222.0984 6187.1933 3566.3406 -2332.083 17327.322 -2222.0984 0 245100 -2222.179 -2222.179 203.05649 917.46559 -915.38719 607.09107 -2222.179 0 245200 -2222.1849 -2222.1849 -142.7944 130.48769 -399.25543 -159.61547 -2222.1849 0 245300 -2222.185 -2222.185 6.7100573 -11.354045 31.726475 -0.2422576 -2222.185 0 245400 -2222.1851 -2222.1851 -3.1023698 -1.6123572 -7.3101109 -0.38464126 -2222.1851 0 245500 -2222.1851 -2222.1851 0.11069371 -0.092386116 -0.149061 0.57352824 -2222.1851 0 245600 -2222.1851 -2222.1851 -0.079392172 -0.082421053 -0.056012919 -0.099742544 -2222.1851 0 245700 -2222.1851 -2222.1851 0.057681229 0.052747277 0.064708568 0.055587843 -2222.1851 0 245800 -2222.1851 -2222.1851 0.0025073476 -0.00088599242 -0.0077319563 0.016139992 -2222.1851 0 245810 -2222.1851 -2222.1851 0.0013350985 0.0028673403 0.0036705636 -0.0025326082 -2222.1851 0 Loop time of 2.82437 on 1 procs for 746 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.09843456 -2222.18506592 -2222.18506592 Force two-norm initial, final = 17.7236 1.00103e-05 Force max component initial, final = 16.4333 3.48263e-06 Final line search alpha, max atom move = 1 3.48263e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9747 | 1.9747 | 1.9747 | 0.0 | 69.92 Neigh | 0.5512 | 0.5512 | 0.5512 | 0.0 | 19.52 Comm | 0.12418 | 0.12418 | 0.12418 | 0.0 | 4.40 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.03 Other | | 0.1732 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 245 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245810 -2220.5596 -2220.5596 8453.6408 2462.0864 -1364.5459 24263.382 -2220.5596 0 245900 -2220.7184 -2220.7184 -99.263541 89.6898 -186.0935 -201.38692 -2220.7184 0 246000 -2220.7191 -2220.7191 -2.124777 12.921774 53.234731 -72.530836 -2220.7191 0 246100 -2220.7192 -2220.7192 -4.7331635 2.4420505 -5.3433884 -11.298153 -2220.7192 0 246200 -2220.7192 -2220.7192 2.5899603 3.4390903 1.8869878 2.4438029 -2220.7192 0 246300 -2220.7192 -2220.7192 -1.0261429 1.8805025 0.61161528 -5.5705464 -2220.7192 0 246400 -2220.7192 -2220.7192 0.061202796 1.6003644 -0.41246616 -1.0042898 -2220.7192 0 246500 -2220.7192 -2220.7192 0.32336656 0.011914757 1.0397292 -0.081544271 -2220.7192 0 246600 -2220.7192 -2220.7192 -0.011091438 -0.013906312 -0.16118901 0.14182101 -2220.7192 0 246700 -2220.7192 -2220.7192 0.0026847438 0.0048434059 0.0024718623 0.00073896331 -2220.7192 0 246800 -2220.7192 -2220.7192 2.643612e-05 4.3817635e-05 1.9144405e-05 1.6346321e-05 -2220.7192 0 246900 -2220.7192 -2220.7192 -2.6840911e-06 -1.9864511e-06 -3.3880902e-06 -2.677732e-06 -2220.7192 0 247000 -2220.7192 -2220.7192 -1.5900053e-08 -8.0157276e-08 2.1328027e-07 -1.8082316e-07 -2220.7192 0 247029 -2220.7192 -2220.7192 -8.0821366e-08 4.8396783e-08 -1.3151731e-08 -2.7770915e-07 -2220.7192 0 Loop time of 4.12452 on 1 procs for 1219 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.55962776 -2220.71916659 -2220.71916659 Force two-norm initial, final = 24.2887 3.11633e-10 Force max component initial, final = 23.0193 2.63445e-10 Final line search alpha, max atom move = 1 2.63445e-10 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1225 | 3.1225 | 3.1225 | 0.0 | 75.71 Neigh | 0.44501 | 0.44501 | 0.44501 | 0.0 | 10.79 Comm | 0.214 | 0.214 | 0.214 | 0.0 | 5.19 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.01 Modify | 0.0013115 | 0.0013115 | 0.0013115 | 0.0 | 0.03 Other | | 0.3414 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 Neighbor list builds = 211 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247029 -2218.8824 -2218.8824 9655.8355 1308.8634 -641.82401 28300.467 -2218.8824 0 247100 -2219.0839 -2219.0839 -187.23197 -493.75189 -46.171816 -21.772218 -2219.0839 0 247200 -2219.0881 -2219.0881 36.777749 170.52001 -28.855871 -31.330896 -2219.0881 0 247300 -2219.0881 -2219.0881 -27.711911 -41.343884 -37.526732 -4.2651166 -2219.0881 0 247400 -2219.0881 -2219.0881 -5.0464644 -9.3470353 -5.7303452 -0.062012682 -2219.0881 0 247500 -2219.0881 -2219.0881 1.8823829 2.2497241 1.1004946 2.2969299 -2219.0881 0 247600 -2219.0881 -2219.0881 -0.70628989 0.43818882 -1.0373058 -1.5197526 -2219.0881 0 247700 -2219.0881 -2219.0881 -0.33457612 -0.54847273 -0.83160065 0.37634503 -2219.0881 0 247707 -2219.0881 -2219.0881 0.1321237 0.11438188 0.29011414 -0.0081249137 -2219.0881 0 Loop time of 2.74738 on 1 procs for 678 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.8823876 -2219.08814754 -2219.08814754 Force two-norm initial, final = 28.1557 0.000596697 Force max component initial, final = 26.8618 0.000275506 Final line search alpha, max atom move = 1 0.000275506 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7591 | 1.7591 | 1.7591 | 0.0 | 64.03 Neigh | 0.63132 | 0.63132 | 0.63132 | 0.0 | 22.98 Comm | 0.1234 | 0.1234 | 0.1234 | 0.0 | 4.49 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.03 Other | | 0.2326 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59805 ave 59805 max 59805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59805 Ave neighs/atom = 515.56 Neighbor list builds = 294 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247707 -2217.2412 -2217.2412 9775.3032 270.86145 -152.81718 29207.865 -2217.2412 0 247800 -2217.4546 -2217.4546 2.3808581 -699.08401 453.77674 252.44984 -2217.4546 0 247900 -2217.4554 -2217.4554 36.293855 4.2990932 40.563474 64.018998 -2217.4554 0 248000 -2217.4554 -2217.4554 -20.088836 34.213783 -51.920232 -42.560058 -2217.4554 0 248100 -2217.4554 -2217.4554 -11.252046 -3.4525777 -17.201189 -13.102372 -2217.4554 0 248200 -2217.4554 -2217.4554 0.84200182 6.1253688 -1.2255665 -2.3737969 -2217.4554 0 248300 -2217.4554 -2217.4554 1.6278691 1.6679657 1.6873729 1.5282687 -2217.4554 0 248400 -2217.4554 -2217.4554 -0.024290412 -0.02716 -0.018441555 -0.027269682 -2217.4554 0 248500 -2217.4554 -2217.4554 -0.00025508853 -0.00028149072 -0.00029224733 -0.00019152755 -2217.4554 0 248600 -2217.4554 -2217.4554 -1.299972e-05 1.4283871e-05 5.9055189e-05 -0.00011233822 -2217.4554 0 248601 -2217.4554 -2217.4554 1.0471257e-05 6.5672405e-06 1.4870991e-05 9.9755402e-06 -2217.4554 0 Loop time of 2.95051 on 1 procs for 894 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 = -2217.24115978 -2217.45543493 -2217.45543493 Force two-norm initial, final = 29.0084 2.23815e-08 Force max component initial, final = 27.738 1.41299e-08 Final line search alpha, max atom move = 1 1.41299e-08 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9126 | 1.9126 | 1.9126 | 0.0 | 64.82 Neigh | 0.6759 | 0.6759 | 0.6759 | 0.0 | 22.91 Comm | 0.11273 | 0.11273 | 0.11273 | 0.0 | 3.82 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.03 Other | | 0.2481 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59721 ave 59721 max 59721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59721 Ave neighs/atom = 514.836 Neighbor list builds = 306 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248601 -2215.7303 -2215.7303 9262.0761 -520.38438 153.41513 28153.198 -2215.7303 0 248700 -2215.9254 -2215.9254 -279.41556 627.84717 -506.15044 -959.94341 -2215.9254 0 248800 -2215.9258 -2215.9258 -41.852874 -4.8237459 -88.655972 -32.078906 -2215.9258 0 248900 -2215.9258 -2215.9258 -14.130129 -13.238223 6.4251603 -35.577324 -2215.9258 0 249000 -2215.9259 -2215.9259 7.6006588 21.620965 7.7342816 -6.5532698 -2215.9259 0 249079 -2215.9259 -2215.9259 -0.055612615 -0.11164004 0.32459735 -0.37979515 -2215.9259 0 Loop time of 1.15293 on 1 procs for 478 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 = -2215.73029778 -2215.92586092 -2215.92586092 Force two-norm initial, final = 27.939 0.000490544 Force max component initial, final = 26.7516 0.000360871 Final line search alpha, max atom move = 1 0.000360871 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6861 | 0.6861 | 0.6861 | 0.0 | 59.51 Neigh | 0.32027 | 0.32027 | 0.32027 | 0.0 | 27.78 Comm | 0.043542 | 0.043542 | 0.043542 | 0.0 | 3.78 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.05 Other | | 0.1024 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59697 ave 59697 max 59697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59697 Ave neighs/atom = 514.629 Neighbor list builds = 246 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 : 249079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249079 -2214.3912 -2214.3912 8440.6282 -874.13767 333.156 25862.866 -2214.3912 0 249100 -2214.5359 -2214.5359 -394.09877 -862.2269 -557.08191 237.01249 -2214.5359 0 249200 -2214.554 -2214.554 34.405202 -394.90013 -117.88986 616.00559 -2214.554 0 249300 -2214.5546 -2214.5546 -27.890391 -15.024437 -34.884164 -33.762574 -2214.5546 0 249400 -2214.5546 -2214.5546 13.360964 22.209523 -0.080473538 17.953843 -2214.5546 0 249500 -2214.5546 -2214.5546 -23.692075 -41.972892 -5.5039388 -23.599394 -2214.5546 0 249600 -2214.5546 -2214.5546 0.3623587 -0.25209999 1.3996804 -0.060504285 -2214.5546 0 249700 -2214.5546 -2214.5546 -0.33481067 -0.94783512 0.18401929 -0.2406162 -2214.5546 0 249800 -2214.5546 -2214.5546 0.14418587 0.25075841 -0.44103719 0.6228364 -2214.5546 0 249863 -2214.5546 -2214.5546 -0.018842715 0.13782306 -0.0070184288 -0.18733277 -2214.5546 0 Loop time of 2.48616 on 1 procs for 784 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 = -2214.39123476 -2214.55462581 -2214.55462581 Force two-norm initial, final = 25.6534 0.000223502 Force max component initial, final = 24.5891 0.000178102 Final line search alpha, max atom move = 1 0.000178102 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8344 | 1.8344 | 1.8344 | 0.0 | 73.79 Neigh | 0.34414 | 0.34414 | 0.34414 | 0.0 | 13.84 Comm | 0.12023 | 0.12023 | 0.12023 | 0.0 | 4.84 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.03 Other | | 0.1863 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59705 ave 59705 max 59705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59705 Ave neighs/atom = 514.698 Neighbor list builds = 227 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249863 -2213.2378 -2213.2378 7291.9316 -1195.5445 332.90645 22738.433 -2213.2378 0 249900 -2213.3563 -2213.3563 -1126.3075 -433.33097 -1559.4658 -1386.1259 -2213.3563 0 250000 -2213.3648 -2213.3648 22.762803 35.15033 43.350158 -10.212079 -2213.3648 0 250100 -2213.3649 -2213.3649 -52.045213 -69.814692 -16.514186 -69.806762 -2213.3649 0 250200 -2213.3649 -2213.3649 -18.875192 -4.2883014 -15.467036 -36.870239 -2213.3649 0 250300 -2213.3649 -2213.3649 -7.9512106 1.7976669 -23.589072 -2.0622267 -2213.3649 0 250400 -2213.3649 -2213.3649 -0.85702625 -0.89666547 -0.024412277 -1.650001 -2213.3649 0 250500 -2213.3649 -2213.3649 8.2377654e-05 -0.059978597 0.029324889 0.030900841 -2213.3649 0 250600 -2213.3649 -2213.3649 -0.031832895 0.10073192 -0.12446308 -0.07176753 -2213.3649 0 250700 -2213.3649 -2213.3649 4.7020385e-06 8.3502187e-05 0.00038471516 -0.00045411123 -2213.3649 0 250738 -2213.3649 -2213.3649 -1.4885982e-05 6.8251032e-05 -8.2181633e-05 -3.0727344e-05 -2213.3649 0 Loop time of 2.16029 on 1 procs for 875 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 = -2213.23781057 -2213.36493746 -2213.36493746 Force two-norm initial, final = 22.5621 1.37413e-07 Force max component initial, final = 21.63 7.82087e-08 Final line search alpha, max atom move = 1 7.82087e-08 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5516 | 1.5516 | 1.5516 | 0.0 | 71.83 Neigh | 0.34009 | 0.34009 | 0.34009 | 0.0 | 15.74 Comm | 0.073577 | 0.073577 | 0.073577 | 0.0 | 3.41 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.05 Other | | 0.1937 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 285 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 : 250738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250738 -2212.2699 -2212.2699 6099.037 -1292.4795 318.66489 19270.926 -2212.2699 0 250800 -2212.3598 -2212.3598 40.720024 -144.10413 229.23623 37.02797 -2212.3598 0 250900 -2212.3625 -2212.3625 -27.728425 -54.105893 7.4602767 -36.539658 -2212.3625 0 251000 -2212.3626 -2212.3626 14.684285 20.880496 14.020992 9.1513677 -2212.3626 0 251100 -2212.3626 -2212.3626 6.4671193 5.66807 9.5024751 4.2308129 -2212.3626 0 251200 -2212.3626 -2212.3626 0.081471321 -0.49798105 7.8185767 -7.0761817 -2212.3626 0 251300 -2212.3626 -2212.3626 -0.36282871 -0.69090902 -0.59308675 0.19550965 -2212.3626 0 251400 -2212.3626 -2212.3626 -0.022386664 -0.055305185 0.030918135 -0.042772942 -2212.3626 0 251425 -2212.3626 -2212.3626 0.010637735 0.0077966102 0.0097248513 0.014391745 -2212.3626 0 Loop time of 1.76828 on 1 procs for 687 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 = -2212.26994994 -2212.3625689 -2212.3625689 Force two-norm initial, final = 19.1357 2.45065e-05 Force max component initial, final = 18.3403 1.36967e-05 Final line search alpha, max atom move = 1 1.36967e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2448 | 1.2448 | 1.2448 | 0.0 | 70.40 Neigh | 0.31987 | 0.31987 | 0.31987 | 0.0 | 18.09 Comm | 0.055139 | 0.055139 | 0.055139 | 0.0 | 3.12 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.04 Other | | 0.1475 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59659 ave 59659 max 59659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59659 Ave neighs/atom = 514.302 Neighbor list builds = 227 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251425 -2211.4798 -2211.4798 4922.7265 -1298.6872 269.51099 15797.356 -2211.4798 0 251500 -2211.5419 -2211.5419 -141.24977 -29.101339 -159.33826 -235.3097 -2211.5419 0 251600 -2211.5429 -2211.5429 -51.420279 -70.655218 0.95906476 -84.564684 -2211.5429 0 251700 -2211.5429 -2211.5429 -41.686372 -120.57979 -46.500531 42.021206 -2211.5429 0 251800 -2211.5429 -2211.5429 -0.24227151 -1.3451606 1.8285662 -1.2102201 -2211.5429 0 251900 -2211.5429 -2211.5429 0.023112166 0.039944557 0.21014034 -0.1807484 -2211.5429 0 252000 -2211.5429 -2211.5429 -0.0034932775 -0.019390963 -0.0074325342 0.016343664 -2211.5429 0 252100 -2211.5429 -2211.5429 0.001693421 0.0013700388 0.00403992 -0.00032969585 -2211.5429 0 252200 -2211.5429 -2211.5429 -2.8064429e-07 -6.4842695e-06 5.1817485e-06 4.6058817e-07 -2211.5429 0 252260 -2211.5429 -2211.5429 3.4628728e-08 -1.2971458e-08 1.6162029e-07 -4.4762648e-08 -2211.5429 0 Loop time of 2.94956 on 1 procs for 835 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 = -2211.47978237 -2211.5429305 -2211.5429305 Force two-norm initial, final = 15.7015 2.85824e-10 Force max component initial, final = 15.0407 1.53927e-10 Final line search alpha, max atom move = 1 1.53927e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0758 | 2.0758 | 2.0758 | 0.0 | 70.37 Neigh | 0.4813 | 0.4813 | 0.4813 | 0.0 | 16.32 Comm | 0.11223 | 0.11223 | 0.11223 | 0.0 | 3.81 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.03 Other | | 0.2791 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 210 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252260 -2210.8593 -2210.8593 3863.8381 -1094.4343 219.00959 12466.939 -2210.8593 0 252300 -2210.8963 -2210.8963 -72.298397 95.316498 -292.88882 -19.322867 -2210.8963 0 252400 -2210.8991 -2210.8991 -13.906901 -26.887699 -2.3841807 -12.448823 -2210.8991 0 252500 -2210.8991 -2210.8991 -4.952326 2.8306208 -17.247103 -0.44049556 -2210.8991 0 252600 -2210.8991 -2210.8991 -2.1852442 -13.616525 3.1368908 3.9239019 -2210.8991 0 252700 -2210.8991 -2210.8991 0.99627077 3.3596941 4.5562703 -4.9271521 -2210.8991 0 252800 -2210.8991 -2210.8991 0.09513771 0.11200411 0.093153252 0.080255765 -2210.8991 0 252900 -2210.8991 -2210.8991 -0.21236774 -0.25691171 -0.030236285 -0.34995523 -2210.8991 0 253000 -2210.8991 -2210.8991 -0.22433689 -0.2278086 -0.21532121 -0.22988084 -2210.8991 0 253024 -2210.8991 -2210.8991 0.012756815 -0.056097785 0.0186352 0.07573303 -2210.8991 0 Loop time of 1.54049 on 1 procs for 764 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 = -2210.859259 -2210.89907332 -2210.89907332 Force two-norm initial, final = 12.3921 9.19553e-05 Force max component initial, final = 11.8739 7.21308e-05 Final line search alpha, max atom move = 1 7.21308e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1481 | 1.1481 | 1.1481 | 0.0 | 74.53 Neigh | 0.19351 | 0.19351 | 0.19351 | 0.0 | 12.56 Comm | 0.056686 | 0.056686 | 0.056686 | 0.0 | 3.68 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.05 Other | | 0.1411 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 164 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253024 -2210.4019 -2210.4019 2814.0527 -861.40713 159.32209 9144.2433 -2210.4019 0 253100 -2210.4231 -2210.4231 29.983046 42.944837 7.8090611 39.195241 -2210.4231 0 253200 -2210.4238 -2210.4238 5.7187447 -49.925744 35.184868 31.89711 -2210.4238 0 253300 -2210.4238 -2210.4238 -23.945922 -21.744055 -56.709272 6.6155592 -2210.4238 0 253400 -2210.4238 -2210.4238 -2.4569183 -2.7621283 -2.9051065 -1.7035201 -2210.4238 0 253500 -2210.4238 -2210.4238 -2.2288406 -2.3297367 -6.9913182 2.6345332 -2210.4238 0 253600 -2210.4238 -2210.4238 0.69795065 0.70845219 0.89137499 0.49402477 -2210.4238 0 253678 -2210.4238 -2210.4238 -0.04484623 -0.27053834 0.025173833 0.11082581 -2210.4238 0 Loop time of 1.27283 on 1 procs for 654 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 = -2210.40191699 -2210.42383441 -2210.42383441 Force two-norm initial, final = 9.09658 0.000337948 Force max component initial, final = 8.71172 0.0002578 Final line search alpha, max atom move = 1 0.0002578 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85007 | 0.85007 | 0.85007 | 0.0 | 66.79 Neigh | 0.2621 | 0.2621 | 0.2621 | 0.0 | 20.59 Comm | 0.053628 | 0.053628 | 0.053628 | 0.0 | 4.21 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.05 Other | | 0.1063 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59636 ave 59636 max 59636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59636 Ave neighs/atom = 514.103 Neighbor list builds = 198 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253678 -2210.1013 -2210.1013 1840.289 -630.91809 159.17517 5992.6099 -2210.1013 0 253700 -2210.1099 -2210.1099 492.77036 1204.267 -567.93672 841.9808 -2210.1099 0 253800 -2210.1109 -2210.1109 138.48356 149.90158 170.99635 94.552758 -2210.1109 0 253900 -2210.111 -2210.111 -10.617615 -14.327588 -6.3994419 -11.125815 -2210.111 0 254000 -2210.111 -2210.111 -10.58879 3.1207305 -19.184002 -15.703098 -2210.111 0 254100 -2210.111 -2210.111 -0.55284754 -0.79453582 0.11497092 -0.97897771 -2210.111 0 254200 -2210.111 -2210.111 0.27345715 0.8380234 -0.80488491 0.78723296 -2210.111 0 254300 -2210.111 -2210.111 0.013976758 0.030068099 0.029133085 -0.017270911 -2210.111 0 254400 -2210.111 -2210.111 0.0072748629 0.0011116567 0.027820107 -0.0071071745 -2210.111 0 254500 -2210.111 -2210.111 4.7186162e-05 -0.00023084675 0.00014492434 0.0002274809 -2210.111 0 254600 -2210.111 -2210.111 6.9610214e-06 5.103774e-06 5.1465327e-05 -3.5686037e-05 -2210.111 0 254700 -2210.111 -2210.111 3.2798586e-07 -3.8816521e-06 2.536814e-06 2.3287956e-06 -2210.111 0 254709 -2210.111 -2210.111 -4.9549904e-07 -2.8234172e-07 -7.0046967e-07 -5.0368572e-07 -2210.111 0 Loop time of 2.08062 on 1 procs for 1031 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 = -2210.10128225 -2210.11096853 -2210.11096853 Force two-norm initial, final = 5.97015 1.31123e-09 Force max component initial, final = 5.71035 6.6756e-10 Final line search alpha, max atom move = 1 6.6756e-10 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5188 | 1.5188 | 1.5188 | 0.0 | 73.00 Neigh | 0.27768 | 0.27768 | 0.27768 | 0.0 | 13.35 Comm | 0.068943 | 0.068943 | 0.068943 | 0.0 | 3.31 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.05 Other | | 0.2138 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59644 ave 59644 max 59644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59644 Ave neighs/atom = 514.172 Neighbor list builds = 198 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254709 -2209.9539 -2209.9539 962.82275 -188.89006 70.18385 3007.1745 -2209.9539 0 254800 -2209.9565 -2209.9565 -1.115564 -5.4423644 9.4910786 -7.3954063 -2209.9565 0 254900 -2209.9565 -2209.9565 1.0384566 27.476339 13.613769 -37.974738 -2209.9565 0 255000 -2209.9565 -2209.9565 0.69564237 -3.0988308 5.4149616 -0.22920372 -2209.9565 0 255100 -2209.9565 -2209.9565 0.34878822 -2.762642 1.9690626 1.839944 -2209.9565 0 255200 -2209.9565 -2209.9565 0.092732644 0.12686215 0.090996491 0.060339293 -2209.9565 0 255300 -2209.9565 -2209.9565 -0.020598551 -0.020338553 -0.019957722 -0.021499378 -2209.9565 0 255400 -2209.9565 -2209.9565 0.0021049929 0.0014597763 0.0014446184 0.003410584 -2209.9565 0 255500 -2209.9565 -2209.9565 1.3844599e-07 3.5381501e-07 3.8025047e-08 2.3497918e-08 -2209.9565 0 255547 -2209.9565 -2209.9565 -1.5291897e-07 -1.485233e-07 -1.4751376e-07 -1.6271985e-07 -2209.9565 0 Loop time of 1.79892 on 1 procs for 838 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 = -2209.95393514 -2209.95648425 -2209.95648425 Force two-norm initial, final = 2.98807 2.91286e-10 Force max component initial, final = 2.86593 1.55078e-10 Final line search alpha, max atom move = 1 1.55078e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3588 | 1.3588 | 1.3588 | 0.0 | 75.54 Neigh | 0.14588 | 0.14588 | 0.14588 | 0.0 | 8.11 Comm | 0.095575 | 0.095575 | 0.095575 | 0.0 | 5.31 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.05 Other | | 0.1975 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59636 ave 59636 max 59636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59636 Ave neighs/atom = 514.103 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255547 -2209.9577 -2209.9577 4.934247 47.461338 -3.9854285 -28.673169 -2209.9577 0 255600 -2209.9578 -2209.9578 19.561136 33.148843 -13.381273 38.915838 -2209.9578 0 255700 -2209.9578 -2209.9578 0.49703724 -0.8605089 -0.12375904 2.4753797 -2209.9578 0 255800 -2209.9578 -2209.9578 0.20484584 3.9030392 -3.7016262 0.41312451 -2209.9578 0 255900 -2209.9578 -2209.9578 0.41759841 1.9047168 -2.0084576 1.3565361 -2209.9578 0 255970 -2209.9578 -2209.9578 -0.07595966 -0.055536189 -0.068141949 -0.10420084 -2209.9578 0 Loop time of 0.903629 on 1 procs for 423 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 = -2209.95765404 -2209.95782955 -2209.95782955 Force two-norm initial, final = 0.222955 0.000182355 Force max component initial, final = 0.077371 9.93141e-05 Final line search alpha, max atom move = 1 9.93141e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68455 | 0.68455 | 0.68455 | 0.0 | 75.76 Neigh | 0.096908 | 0.096908 | 0.096908 | 0.0 | 10.72 Comm | 0.04518 | 0.04518 | 0.04518 | 0.0 | 5.00 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.05 Other | | 0.07639 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255970 -2210.1125 -2210.1125 -862.89813 299.04212 -32.631057 -2855.1054 -2210.1125 0 256000 -2210.1148 -2210.1148 44.950268 103.74112 -19.869527 50.979207 -2210.1148 0 256100 -2210.115 -2210.115 3.2388975 7.9347466 8.283866 -6.5019199 -2210.115 0 256200 -2210.115 -2210.115 11.076056 -1.4426523 22.684269 11.98655 -2210.115 0 256300 -2210.115 -2210.115 -0.83703569 -1.3731245 -0.24174148 -0.89624108 -2210.115 0 256400 -2210.115 -2210.115 -0.027778278 -0.023005422 -0.01114674 -0.049182673 -2210.115 0 256500 -2210.115 -2210.115 -0.00061161303 -0.00080820485 -0.0013111404 0.00028450612 -2210.115 0 256527 -2210.115 -2210.115 0.0014695777 0.0019849232 -0.00049642621 0.0029202362 -2210.115 0 Loop time of 1.08975 on 1 procs for 557 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 = -2210.11249915 -2210.11499354 -2210.11499354 Force two-norm initial, final = 2.85091 3.53953e-06 Force max component initial, final = 2.72121 2.78328e-06 Final line search alpha, max atom move = 1 2.78328e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72381 | 0.72381 | 0.72381 | 0.0 | 66.42 Neigh | 0.21931 | 0.21931 | 0.21931 | 0.0 | 20.13 Comm | 0.058041 | 0.058041 | 0.058041 | 0.0 | 5.33 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.05 Other | | 0.08785 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 Neighbor list builds = 172 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256527 -2210.4202 -2210.4202 -1760.8371 578.92662 -138.4605 -5722.9776 -2210.4202 0 256600 -2210.4293 -2210.4293 143.33929 74.273118 -166.26948 522.01424 -2210.4293 0 256700 -2210.4296 -2210.4296 -15.769309 -15.642783 -43.888528 12.223384 -2210.4296 0 256800 -2210.4296 -2210.4296 -1.12554 -2.2263738 -1.9004812 0.75023492 -2210.4296 0 256900 -2210.4296 -2210.4296 -1.2103578 -6.1708324 0.60761997 1.9321389 -2210.4296 0 257000 -2210.4296 -2210.4296 0.20171349 0.68263842 0.3886598 -0.46615774 -2210.4296 0 257100 -2210.4296 -2210.4296 -0.029717779 -0.066142652 0.0807977 -0.10380839 -2210.4296 0 257127 -2210.4296 -2210.4296 0.045456373 -0.017743584 0.089574395 0.064538309 -2210.4296 0 Loop time of 2.28417 on 1 procs for 600 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 = -2210.4201964 -2210.42961561 -2210.42961561 Force two-norm initial, final = 5.6958 0.000128942 Force max component initial, final = 5.4542 8.53569e-05 Final line search alpha, max atom move = 1 8.53569e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5165 | 1.5165 | 1.5165 | 0.0 | 66.39 Neigh | 0.47881 | 0.47881 | 0.47881 | 0.0 | 20.96 Comm | 0.11568 | 0.11568 | 0.11568 | 0.0 | 5.06 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.03 Other | | 0.1723 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 200 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257127 -2210.8852 -2210.8852 -2650.6399 704.99622 -157.5835 -8499.3325 -2210.8852 0 257200 -2210.9056 -2210.9056 -123.02679 -206.76597 238.01656 -400.33096 -2210.9056 0 257300 -2210.9062 -2210.9062 -21.20098 16.690638 -53.373829 -26.919749 -2210.9062 0 257400 -2210.9062 -2210.9062 -5.8789881 5.6780495 3.868841 -27.183855 -2210.9062 0 257500 -2210.9062 -2210.9062 -0.77531556 -3.3527824 1.4447144 -0.41787871 -2210.9062 0 257585 -2210.9062 -2210.9062 -0.054635881 0.053986283 -0.073590644 -0.14430328 -2210.9062 0 Loop time of 1.73585 on 1 procs for 458 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 = -2210.88524724 -2210.90621441 -2210.90621441 Force two-norm initial, final = 8.44262 0.000427732 Force max component initial, final = 8.09903 0.000137506 Final line search alpha, max atom move = 1 0.000137506 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.155 | 1.155 | 1.155 | 0.0 | 66.54 Neigh | 0.36348 | 0.36348 | 0.36348 | 0.0 | 20.94 Comm | 0.093771 | 0.093771 | 0.093771 | 0.0 | 5.40 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.03 Other | | 0.123 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59651 ave 59651 max 59651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59651 Ave neighs/atom = 514.233 Neighbor list builds = 178 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257585 -2211.5139 -2211.5139 -3490.0802 916.51006 -197.67792 -11189.073 -2211.5139 0 257600 -2211.5448 -2211.5448 2718.366 3269.476 2115.6841 2769.9379 -2211.5448 0 257700 -2211.5509 -2211.5509 -285.12958 -258.78593 -306.56045 -290.04238 -2211.5509 0 257800 -2211.551 -2211.551 8.1934155 13.268613 18.590452 -7.2788177 -2211.551 0 257900 -2211.551 -2211.551 13.089198 9.0197676 -12.326164 42.57399 -2211.551 0 258000 -2211.551 -2211.551 -0.53059663 -0.11933559 -1.1969186 -0.27553569 -2211.551 0 258100 -2211.551 -2211.551 -0.57504683 0.58049182 -3.7669336 1.4613013 -2211.551 0 258200 -2211.551 -2211.551 0.15684473 0.21247944 -0.10347506 0.3615298 -2211.551 0 258300 -2211.551 -2211.551 0.0032680721 0.028853063 -0.014512873 -0.0045359746 -2211.551 0 258400 -2211.551 -2211.551 0.00023560688 0.0051398523 0.0045646327 -0.0089976644 -2211.551 0 258500 -2211.551 -2211.551 -2.9291972e-05 8.33748e-05 -0.0002800719 0.00010882119 -2211.551 0 258600 -2211.551 -2211.551 1.5621362e-06 -1.2488148e-06 4.4083492e-06 1.5268742e-06 -2211.551 0 258621 -2211.551 -2211.551 1.7545982e-07 -1.5264551e-07 4.5512092e-07 2.2390405e-07 -2211.551 0 Loop time of 2.32044 on 1 procs for 1036 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 = -2211.51390096 -2211.55101143 -2211.55101143 Force two-norm initial, final = 11.1155 6.33446e-10 Force max component initial, final = 10.6598 4.33484e-10 Final line search alpha, max atom move = 1 4.33484e-10 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6582 | 1.6582 | 1.6582 | 0.0 | 71.46 Neigh | 0.31419 | 0.31419 | 0.31419 | 0.0 | 13.54 Comm | 0.11532 | 0.11532 | 0.11532 | 0.0 | 4.97 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.01 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.05 Other | | 0.2312 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59636 ave 59636 max 59636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59636 Ave neighs/atom = 514.103 Neighbor list builds = 246 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258621 -2212.3136 -2212.3136 -4355.7112 1017.9548 -220.28321 -13864.805 -2212.3136 0 258700 -2212.3698 -2212.3698 -116.60216 -422.63916 -258.1248 330.95747 -2212.3698 0 258800 -2212.3714 -2212.3714 21.755187 132.54975 -54.944749 -12.339439 -2212.3714 0 258900 -2212.3715 -2212.3715 14.168021 33.788938 -6.1588018 14.873927 -2212.3715 0 259000 -2212.3715 -2212.3715 -0.23546575 4.3969762 -5.2334424 0.13006905 -2212.3715 0 259100 -2212.3715 -2212.3715 0.43608332 -0.012074938 0.79766127 0.52266364 -2212.3715 0 259200 -2212.3715 -2212.3715 0.034435218 0.013300366 0.045251909 0.044753379 -2212.3715 0 259300 -2212.3715 -2212.3715 0.011156737 0.016917679 0.035137963 -0.018585431 -2212.3715 0 259400 -2212.3715 -2212.3715 3.0718516e-05 3.607688e-05 2.9306469e-05 2.6772198e-05 -2212.3715 0 259500 -2212.3715 -2212.3715 9.3857102e-08 2.7991737e-08 2.7609179e-07 -2.2512218e-08 -2212.3715 0 259505 -2212.3715 -2212.3715 -2.8500915e-08 4.5779079e-10 -3.7004139e-08 -4.8956396e-08 -2212.3715 0 Loop time of 2.01852 on 1 procs for 884 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 = -2212.31356463 -2212.37150202 -2212.37150202 Force two-norm initial, final = 13.7654 1.19212e-10 Force max component initial, final = 13.2053 4.66276e-11 Final line search alpha, max atom move = 1 4.66276e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4819 | 1.4819 | 1.4819 | 0.0 | 73.42 Neigh | 0.25201 | 0.25201 | 0.25201 | 0.0 | 12.48 Comm | 0.076223 | 0.076223 | 0.076223 | 0.0 | 3.78 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.05 Other | | 0.2072 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 190 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259505 -2213.2912 -2213.2912 -5193.4844 1049.104 -221.55712 -16408 -2213.2912 0 259600 -2213.3724 -2213.3724 -1306.9961 -843.2304 -2946.5688 -131.18898 -2213.3724 0 259700 -2213.3743 -2213.3743 -7.7530268 -0.44346871 -23.313819 0.49820736 -2213.3743 0 259800 -2213.3744 -2213.3744 -18.972861 -19.926296 28.568056 -65.560342 -2213.3744 0 259900 -2213.3744 -2213.3744 0.015414472 -0.067338177 0.20474207 -0.091160475 -2213.3744 0 260000 -2213.3744 -2213.3744 -0.034007065 -0.079452601 -0.064180224 0.041611628 -2213.3744 0 260100 -2213.3744 -2213.3744 -0.0004245979 -0.00035788654 -0.00039319985 -0.00052270731 -2213.3744 0 260200 -2213.3744 -2213.3744 6.508391e-06 2.5652398e-05 4.5563683e-05 -5.1690908e-05 -2213.3744 0 260278 -2213.3744 -2213.3744 3.4688449e-07 3.8021823e-07 4.0294881e-07 2.5748644e-07 -2213.3744 0 Loop time of 2.15061 on 1 procs for 773 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 = -2213.2912499 -2213.3743645 -2213.3743645 Force two-norm initial, final = 16.2859 6.04065e-10 Force max component initial, final = 15.622 3.83505e-10 Final line search alpha, max atom move = 1 3.83505e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4859 | 1.4859 | 1.4859 | 0.0 | 69.09 Neigh | 0.35612 | 0.35612 | 0.35612 | 0.0 | 16.56 Comm | 0.084242 | 0.084242 | 0.084242 | 0.0 | 3.92 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.04 Other | | 0.2232 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 200 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260278 -2214.4515 -2214.4515 -6043.4749 960.74171 -259.81427 -18831.352 -2214.4515 0 260300 -2214.5492 -2214.5492 -965.40975 -1295.2126 -1880.0193 279.00259 -2214.5492 0 260400 -2214.5633 -2214.5633 -107.89284 140.82924 -71.950834 -392.55691 -2214.5633 0 260500 -2214.5635 -2214.5635 -28.358652 14.09235 -36.960587 -62.207719 -2214.5635 0 260600 -2214.5635 -2214.5635 -16.705344 -43.935322 1.6827818 -7.863492 -2214.5635 0 260700 -2214.5635 -2214.5635 1.8438379 3.6289811 4.8000454 -2.8975128 -2214.5635 0 260800 -2214.5635 -2214.5635 -1.8616556 -2.7847173 -3.0183394 0.21808992 -2214.5635 0 260900 -2214.5635 -2214.5635 -0.052069488 0.12055213 -0.15694895 -0.11981164 -2214.5635 0 261000 -2214.5635 -2214.5635 -0.11850674 -0.13664368 -0.10358055 -0.11529599 -2214.5635 0 261100 -2214.5635 -2214.5635 0.00044497186 0.00039971018 0.00032480309 0.00061040231 -2214.5635 0 261200 -2214.5635 -2214.5635 -3.9745357e-06 -1.5268452e-05 2.2292676e-05 -1.8947831e-05 -2214.5635 0 261219 -2214.5635 -2214.5635 -4.8239235e-08 1.2069515e-06 -3.4986359e-07 -1.0018057e-06 -2214.5635 0 Loop time of 2.33276 on 1 procs for 941 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 = -2214.45149526 -2214.56347199 -2214.56347199 Force two-norm initial, final = 18.6839 4.1405e-09 Force max component initial, final = 17.9219 1.14804e-09 Final line search alpha, max atom move = 1 1.14804e-09 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6389 | 1.6389 | 1.6389 | 0.0 | 70.26 Neigh | 0.33174 | 0.33174 | 0.33174 | 0.0 | 14.22 Comm | 0.10058 | 0.10058 | 0.10058 | 0.0 | 4.31 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.01 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.05 Other | | 0.2601 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 224 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261219 -2215.7915 -2215.7915 -6867.2529 733.66906 -294.61792 -21040.81 -2215.7915 0 261300 -2215.9311 -2215.9311 -430.548 -1158.5608 -257.51613 124.43295 -2215.9311 0 261400 -2215.9335 -2215.9335 5.7536826 174.11384 89.12944 -245.98223 -2215.9335 0 261500 -2215.9336 -2215.9336 96.402191 141.20426 157.39799 -9.395675 -2215.9336 0 261600 -2215.9337 -2215.9337 -11.463821 1.9147346 -26.569283 -9.7369158 -2215.9337 0 261700 -2215.9337 -2215.9337 4.9927743 4.8695 7.3285907 2.7802324 -2215.9337 0 261800 -2215.9337 -2215.9337 -0.62282163 -1.1377718 0.22565655 -0.9563496 -2215.9337 0 261900 -2215.9337 -2215.9337 0.023337701 -0.97969823 1.0071986 0.042512694 -2215.9337 0 261915 -2215.9337 -2215.9337 -0.71375478 -0.84200203 -0.96875131 -0.33051101 -2215.9337 0 Loop time of 1.57313 on 1 procs for 696 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 = -2215.79146496 -2215.93365129 -2215.93365129 Force two-norm initial, final = 20.866 0.00132793 Force max component initial, final = 20.0151 0.000921094 Final line search alpha, max atom move = 1 0.000921094 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0841 | 1.0841 | 1.0841 | 0.0 | 68.92 Neigh | 0.2968 | 0.2968 | 0.2968 | 0.0 | 18.87 Comm | 0.059372 | 0.059372 | 0.059372 | 0.0 | 3.77 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.05 Other | | 0.1318 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 242 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261915 -2217.2929 -2217.2929 -7538.7608 357.64193 -211.71849 -22762.206 -2217.2929 0 262000 -2217.4587 -2217.4587 241.33606 -151.05649 215.19811 659.86655 -2217.4587 0 262100 -2217.4616 -2217.4616 115.9824 -14.116964 157.49129 204.57288 -2217.4616 0 262200 -2217.4617 -2217.4617 3.9449655 1.8787055 3.6961959 6.2599951 -2217.4617 0 262300 -2217.4617 -2217.4617 20.414182 24.091161 16.825104 20.326281 -2217.4617 0 262400 -2217.4617 -2217.4617 -0.5439535 -0.7383681 -0.98969526 0.096202865 -2217.4617 0 262500 -2217.4617 -2217.4617 -0.52114141 -1.4854904 -0.84901632 0.77108252 -2217.4617 0 262600 -2217.4617 -2217.4617 -0.077260804 -0.38092595 -0.25468153 0.40382507 -2217.4617 0 262629 -2217.4617 -2217.4617 0.53227231 0.24413158 0.86040703 0.49227831 -2217.4617 0 Loop time of 1.55135 on 1 procs for 714 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 = -2217.29285172 -2217.46169209 -2217.46169209 Force two-norm initial, final = 22.5672 0.000972785 Force max component initial, final = 21.6411 0.000817619 Final line search alpha, max atom move = 1 0.000817619 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0633 | 1.0633 | 1.0633 | 0.0 | 68.54 Neigh | 0.28163 | 0.28163 | 0.28163 | 0.0 | 18.15 Comm | 0.068821 | 0.068821 | 0.068821 | 0.0 | 4.44 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.06 Other | | 0.1366 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 241 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262629 -2218.9074 -2218.9074 -7806.5013 -177.7735 129.11406 -23370.844 -2218.9074 0 262700 -2219.087 -2219.087 157.62958 587.72326 -1360.5069 1245.6724 -2219.087 0 262800 -2219.0906 -2219.0906 -31.895466 -29.116657 -91.930946 25.361204 -2219.0906 0 262900 -2219.0906 -2219.0906 7.4382722 23.233324 2.8040267 -3.7225337 -2219.0906 0 263000 -2219.0906 -2219.0906 -9.411869 -25.507486 -12.398444 9.6703236 -2219.0906 0 263100 -2219.0906 -2219.0906 0.25575768 -0.23566838 2.4440532 -1.4411118 -2219.0906 0 263110 -2219.0906 -2219.0906 -0.0020045431 -0.67193558 0.64096768 0.024954273 -2219.0906 0 Loop time of 1.37696 on 1 procs for 481 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 = -2218.90744416 -2219.0906367 -2219.0906367 Force two-norm initial, final = 23.1945 0.00104126 Force max component initial, final = 22.2072 0.000638044 Final line search alpha, max atom move = 1 0.000638044 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81556 | 0.81556 | 0.81556 | 0.0 | 59.23 Neigh | 0.37318 | 0.37318 | 0.37318 | 0.0 | 27.10 Comm | 0.096931 | 0.096931 | 0.096931 | 0.0 | 7.04 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.04 Other | | 0.09055 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59838 ave 59838 max 59838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59838 Ave neighs/atom = 515.845 Neighbor list builds = 256 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263110 -2220.5389 -2220.5389 -7801.4109 -1064.4041 458.39881 -22798.227 -2220.5389 0 263200 -2220.7135 -2220.7135 -8.2176238 31.363979 280.50112 -336.51797 -2220.7135 0 263300 -2220.7156 -2220.7156 -107.22827 -207.36802 -64.938157 -49.378627 -2220.7156 0 263400 -2220.7157 -2220.7157 -32.121191 -40.166833 -14.715163 -41.481577 -2220.7157 0 263500 -2220.7157 -2220.7157 -34.699006 3.5536118 -81.386494 -26.264135 -2220.7157 0 263600 -2220.7157 -2220.7157 -0.52610358 -0.79232695 1.8628963 -2.6488801 -2220.7157 0 263700 -2220.7157 -2220.7157 0.56804655 1.5463097 0.22675615 -0.06892619 -2220.7157 0 263800 -2220.7157 -2220.7157 0.15333329 0.64085423 -0.48423007 0.3033757 -2220.7157 0 263895 -2220.7157 -2220.7157 -0.0088406197 -0.0055185035 -0.010956952 -0.010046404 -2220.7157 0 Loop time of 1.66655 on 1 procs for 785 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 = -2220.53885407 -2220.71570909 -2220.71570909 Force two-norm initial, final = 22.6655 2.41647e-05 Force max component initial, final = 21.6509 1.04002e-05 Final line search alpha, max atom move = 1 1.04002e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0908 | 1.0908 | 1.0908 | 0.0 | 65.45 Neigh | 0.35876 | 0.35876 | 0.35876 | 0.0 | 21.53 Comm | 0.070979 | 0.070979 | 0.070979 | 0.0 | 4.26 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.06 Other | | 0.1449 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59878 ave 59878 max 59878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59878 Ave neighs/atom = 516.19 Neighbor list builds = 308 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263895 -2222.0336 -2222.0336 -7050.1374 -2065.5627 1076.1774 -20161.027 -2222.0336 0 263900 -2222.1268 -2222.1268 -4346.6726 -5347.0168 -1500.4124 -6192.5887 -2222.1268 0 264000 -2222.1725 -2222.1725 407.44276 861.03428 462.87191 -101.57792 -2222.1725 0 264100 -2222.1727 -2222.1727 -13.781697 -19.592664 2.7564367 -24.508865 -2222.1727 0 264200 -2222.1728 -2222.1728 19.202286 55.807694 3.3214397 -1.5222745 -2222.1728 0 264300 -2222.1728 -2222.1728 4.233576 6.3397025 -0.19016093 6.5511864 -2222.1728 0 264400 -2222.1728 -2222.1728 0.33035185 -0.16966404 0.8738273 0.28689229 -2222.1728 0 264500 -2222.1728 -2222.1728 -0.034467719 -0.76511277 0.53509195 0.12661767 -2222.1728 0 264600 -2222.1728 -2222.1728 -0.017083262 -0.020820726 -0.014012362 -0.016416699 -2222.1728 0 264700 -2222.1728 -2222.1728 -0.0016928446 -0.0053447409 0.0012303279 -0.00096412084 -2222.1728 0 264800 -2222.1728 -2222.1728 -1.9912574e-05 0.0010043018 -0.0018106504 0.00074661087 -2222.1728 0 264900 -2222.1728 -2222.1728 7.9426877e-05 0.0003508904 -0.00018021714 6.7607374e-05 -2222.1728 0 265000 -2222.1728 -2222.1728 -1.0326976e-05 -2.0985647e-05 -5.269418e-06 -4.7258617e-06 -2222.1728 0 265099 -2222.1728 -2222.1728 -1.2161286e-07 -6.4823479e-08 -1.4405089e-07 -1.5596421e-07 -2222.1728 0 Loop time of 2.54607 on 1 procs for 1204 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 = -2222.03357502 -2222.17275395 -2222.17275395 Force two-norm initial, final = 20.1596 2.30584e-10 Force max component initial, final = 19.136 1.48048e-10 Final line search alpha, max atom move = 1 1.48048e-10 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8895 | 1.8895 | 1.8895 | 0.0 | 74.21 Neigh | 0.2729 | 0.2729 | 0.2729 | 0.0 | 10.72 Comm | 0.14019 | 0.14019 | 0.14019 | 0.0 | 5.51 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.01 Modify | 0.001374 | 0.001374 | 0.001374 | 0.0 | 0.05 Other | | 0.2418 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59934 ave 59934 max 59934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59934 Ave neighs/atom = 516.672 Neighbor list builds = 232 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 : 265099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265099 -2223.1818 -2223.1818 -5399.6348 -3099.3943 2013.6853 -15113.196 -2223.1818 0 265100 -2223.1852 -2223.1852 2541.7415 2629.7616 4476.205 519.25769 -2223.1852 0 265200 -2223.2592 -2223.2592 -298.59144 -127.4389 -299.26868 -469.06676 -2223.2592 0 265300 -2223.2594 -2223.2594 94.507142 350.42574 163.85908 -230.76339 -2223.2594 0 265400 -2223.2595 -2223.2595 13.964432 7.1827353 24.89231 9.8182525 -2223.2595 0 265500 -2223.2595 -2223.2595 2.3511269 -26.94338 15.417926 18.578835 -2223.2595 0 265600 -2223.2595 -2223.2595 2.3039606 2.5420304 2.9173154 1.4525361 -2223.2595 0 265700 -2223.2595 -2223.2595 -0.064996142 -0.20244251 0.00038921827 0.0070648697 -2223.2595 0 265713 -2223.2595 -2223.2595 0.019927704 0.026493405 0.0041954294 0.029094278 -2223.2595 0 Loop time of 1.31646 on 1 procs for 614 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 = -2223.18176984 -2223.25952052 -2223.25952052 Force two-norm initial, final = 15.4362 5.92393e-05 Force max component initial, final = 14.3382 2.76045e-05 Final line search alpha, max atom move = 1 2.76045e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86243 | 0.86243 | 0.86243 | 0.0 | 65.51 Neigh | 0.29304 | 0.29304 | 0.29304 | 0.0 | 22.26 Comm | 0.0509 | 0.0509 | 0.0509 | 0.0 | 3.87 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.05 Other | | 0.1092 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60011 ave 60011 max 60011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60011 Ave neighs/atom = 517.336 Neighbor list builds = 213 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265713 -2223.7859 -2223.7859 -2795.3605 -3940.6563 3151.8598 -7597.285 -2223.7859 0 265800 -2223.8066 -2223.8066 -314.65106 -135.75753 -409.37344 -398.82221 -2223.8066 0 265900 -2223.807 -2223.807 -9.7647953 55.392115 -98.735321 14.048819 -2223.807 0 266000 -2223.8071 -2223.8071 19.50134 60.476476 10.541014 -12.513469 -2223.8071 0 266100 -2223.8071 -2223.8071 0.0601505 0.42503846 -0.55201931 0.30743235 -2223.8071 0 266200 -2223.8071 -2223.8071 -0.31405831 -0.17235839 -0.81857537 0.048758815 -2223.8071 0 266300 -2223.8071 -2223.8071 0.1339009 0.6652728 -0.1592255 -0.1043446 -2223.8071 0 266400 -2223.8071 -2223.8071 0.36704862 0.27789552 0.27800201 0.54524835 -2223.8071 0 266500 -2223.8071 -2223.8071 -0.011661853 0.010830605 -0.05415835 0.0083421871 -2223.8071 0 266600 -2223.8071 -2223.8071 -0.017717335 0.044279436 -0.048550957 -0.048880483 -2223.8071 0 266621 -2223.8071 -2223.8071 0.018316739 0.022773175 0.080412148 -0.048235106 -2223.8071 0 Loop time of 2.115 on 1 procs for 908 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 = -2223.7858581 -2223.80710257 -2223.80710257 Force two-norm initial, final = 8.97651 9.57491e-05 Force max component initial, final = 7.2053 7.62402e-05 Final line search alpha, max atom move = 1 7.62402e-05 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5495 | 1.5495 | 1.5495 | 0.0 | 73.26 Neigh | 0.26152 | 0.26152 | 0.26152 | 0.0 | 12.36 Comm | 0.10585 | 0.10585 | 0.10585 | 0.0 | 5.00 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.05 Other | | 0.1967 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 204 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266621 -2223.7704 -2223.7704 38.763275 -4524.7782 4093.9774 547.09057 -2223.7704 0 266700 -2223.7728 -2223.7728 11.610165 8.9520874 -2.8979497 28.776357 -2223.7728 0 266800 -2223.7728 -2223.7728 18.082157 20.614048 -8.789725 42.422146 -2223.7728 0 266900 -2223.7728 -2223.7728 -26.739102 -36.785385 -24.504075 -18.927847 -2223.7728 0 267000 -2223.7728 -2223.7728 -1.1276003 -5.2160359 -5.7102342 7.5434692 -2223.7728 0 267100 -2223.7728 -2223.7728 -0.22273008 -0.10798566 -0.27730432 -0.28290027 -2223.7728 0 267200 -2223.7728 -2223.7728 -0.0016044338 -0.0027702595 -0.0022846857 0.00024164376 -2223.7728 0 267300 -2223.7728 -2223.7728 -1.8523558e-06 -1.2163739e-06 -1.2179539e-06 -3.1227398e-06 -2223.7728 0 267353 -2223.7728 -2223.7728 8.7443346e-07 8.1683971e-07 1.0999305e-06 7.0653019e-07 -2223.7728 0 Loop time of 2.21496 on 1 procs for 732 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 = -2223.77035469 -2223.77282578 -2223.77282578 Force two-norm initial, final = 5.85424 1.78093e-09 Force max component initial, final = 4.29062 1.04283e-09 Final line search alpha, max atom move = 1 1.04283e-09 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6591 | 1.6591 | 1.6591 | 0.0 | 74.90 Neigh | 0.2886 | 0.2886 | 0.2886 | 0.0 | 13.03 Comm | 0.07698 | 0.07698 | 0.07698 | 0.0 | 3.48 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.04 Other | | 0.1891 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60038 ave 60038 max 60038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60038 Ave neighs/atom = 517.569 Neighbor list builds = 208 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267353 -2223.24 -2223.24 2719.6918 -4484.4388 4724.5698 7918.9445 -2223.24 0 267400 -2223.2599 -2223.2599 -74.155957 -37.199015 -62.145058 -123.1238 -2223.2599 0 267500 -2223.2605 -2223.2605 -6.1139171 -29.392889 -28.385469 39.436607 -2223.2605 0 267600 -2223.2605 -2223.2605 5.5696628 11.102171 6.6058203 -0.99900305 -2223.2605 0 267700 -2223.2605 -2223.2605 -0.08168546 8.3433508 6.7879737 -15.376381 -2223.2605 0 267800 -2223.2605 -2223.2605 3.9241515 4.1225745 -0.18041922 7.8302991 -2223.2605 0 267900 -2223.2605 -2223.2605 0.24964904 -0.15327548 0.58644503 0.31577758 -2223.2605 0 268000 -2223.2605 -2223.2605 0.080652597 -0.026564146 0.15581891 0.11270303 -2223.2605 0 268100 -2223.2605 -2223.2605 8.9524687e-05 -0.00054329817 0.00056614999 0.00024572224 -2223.2605 0 268104 -2223.2605 -2223.2605 0.0015461582 0.00072954592 0.0016915204 0.0022174084 -2223.2605 0 Loop time of 2.49682 on 1 procs for 751 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 = -2223.24001347 -2223.26053737 -2223.26053737 Force two-norm initial, final = 10.0274 2.76398e-06 Force max component initial, final = 7.50916 2.10256e-06 Final line search alpha, max atom move = 1 2.10256e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8002 | 1.8002 | 1.8002 | 0.0 | 72.10 Neigh | 0.34652 | 0.34652 | 0.34652 | 0.0 | 13.88 Comm | 0.07818 | 0.07818 | 0.07818 | 0.0 | 3.13 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0044117 | 0.0044117 | 0.0044117 | 0.0 | 0.18 Other | | 0.2673 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 180 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268104 -2222.4229 -2222.4229 4399.6259 899.43065 69.762458 12229.685 -2222.4229 0 268200 -2222.4664 -2222.4664 100.12946 126.18056 119.92117 54.286662 -2222.4664 0 268300 -2222.4667 -2222.4667 -2.5119216 28.764823 -19.871324 -16.429264 -2222.4667 0 268400 -2222.4667 -2222.4667 -1.8997104 -11.021926 9.6616721 -4.3388775 -2222.4667 0 268500 -2222.4667 -2222.4667 -5.3677085 -6.0123125 -0.74552374 -9.3452892 -2222.4667 0 268600 -2222.4667 -2222.4667 -0.22665457 1.5283794 -0.30167302 -1.9066701 -2222.4667 0 268700 -2222.4667 -2222.4667 0.0039087222 -0.049926319 0.022417462 0.039235024 -2222.4667 0 268745 -2222.4667 -2222.4667 -0.0013725821 0.0082225696 -0.0087383124 -0.0036020035 -2222.4667 0 Loop time of 2.41769 on 1 procs for 641 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 = -2222.42294809 -2222.46672974 -2222.46672974 Force two-norm initial, final = 12.205 1.4382e-05 Force max component initial, final = 11.5986 8.28974e-06 Final line search alpha, max atom move = 1 8.28974e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6137 | 1.6137 | 1.6137 | 0.0 | 66.75 Neigh | 0.45401 | 0.45401 | 0.45401 | 0.0 | 18.78 Comm | 0.11952 | 0.11952 | 0.11952 | 0.0 | 4.94 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.04 Other | | 0.2294 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59966 ave 59966 max 59966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59966 Ave neighs/atom = 516.948 Neighbor list builds = 240 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268745 -2221.5029 -2221.5029 4976.9283 -3759.8769 4248.5503 14442.111 -2221.5029 0 268800 -2221.5607 -2221.5607 -568.65788 -440.00339 -318.67176 -947.29849 -2221.5607 0 268900 -2221.5626 -2221.5626 9.8274388 54.241541 -35.094484 10.33526 -2221.5626 0 269000 -2221.5627 -2221.5627 -6.1275743 -5.5608296 -14.005516 1.1836228 -2221.5627 0 269100 -2221.5627 -2221.5627 -0.81542107 -1.0727102 -0.62202812 -0.75152492 -2221.5627 0 269200 -2221.5627 -2221.5627 0.074268087 0.040443064 -0.22349233 0.40585352 -2221.5627 0 269300 -2221.5627 -2221.5627 -0.37858725 -0.41630522 -0.44427853 -0.27517801 -2221.5627 0 269400 -2221.5627 -2221.5627 0.022372756 0.03458035 0.015333149 0.01720477 -2221.5627 0 269418 -2221.5627 -2221.5627 0.063017104 -0.079290815 0.17815507 0.090187059 -2221.5627 0 Loop time of 1.92515 on 1 procs for 673 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.50285118 -2221.56272484 -2221.56272484 Force two-norm initial, final = 15.3442 0.000208029 Force max component initial, final = 13.7001 0.00016903 Final line search alpha, max atom move = 1 0.00016903 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3881 | 1.3881 | 1.3881 | 0.0 | 72.11 Neigh | 0.25297 | 0.25297 | 0.25297 | 0.0 | 13.14 Comm | 0.071932 | 0.071932 | 0.071932 | 0.0 | 3.74 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.05 Other | | 0.211 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 161 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269418 -2220.5257 -2220.5257 5506.0893 -3305.4222 3914.4466 15909.244 -2220.5257 0 269500 -2220.5937 -2220.5937 -294.706 -1120.3035 -322.5719 558.75735 -2220.5937 0 269600 -2220.595 -2220.595 -91.374585 275.0072 -278.0353 -271.09567 -2220.595 0 269700 -2220.5951 -2220.5951 2.9546007 4.2588188 3.9119802 0.69300305 -2220.5951 0 269800 -2220.5951 -2220.5951 -6.0071565 1.1198664 -5.9236755 -13.21766 -2220.5951 0 269900 -2220.5951 -2220.5951 -0.19281049 0.56649559 1.1600517 -2.3049787 -2220.5951 0 270000 -2220.5951 -2220.5951 0.30480886 0.39219773 0.11629617 0.40593269 -2220.5951 0 270088 -2220.5951 -2220.5951 -0.018579988 -0.074641373 0.1662654 -0.147364 -2220.5951 0 Loop time of 2.14844 on 1 procs for 670 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 = -2220.52565651 -2220.59507883 -2220.59507883 Force two-norm initial, final = 16.5346 0.00023454 Force max component initial, final = 15.0961 0.000157804 Final line search alpha, max atom move = 1 0.000157804 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3308 | 1.3308 | 1.3308 | 0.0 | 61.94 Neigh | 0.52123 | 0.52123 | 0.52123 | 0.0 | 24.26 Comm | 0.10667 | 0.10667 | 0.10667 | 0.0 | 4.97 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.03 Other | | 0.1889 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 253 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270088 -2219.6159 -2219.6159 5194.168 -2825.0974 3377.9655 15029.636 -2219.6159 0 270100 -2219.6663 -2219.6663 -595.70462 -17.321456 -71.288401 -1698.504 -2219.6663 0 270200 -2219.678 -2219.678 87.790226 141.08133 30.344928 91.944417 -2219.678 0 270300 -2219.6783 -2219.6783 -5.380035 6.452824 21.367129 -43.960058 -2219.6783 0 270400 -2219.6783 -2219.6783 1.3143896 2.2666318 0.93543453 0.74110251 -2219.6783 0 270500 -2219.6783 -2219.6783 2.2616162 -5.195307 9.8722448 2.1079109 -2219.6783 0 270600 -2219.6783 -2219.6783 -1.8635944 -2.8522905 -0.89144476 -1.8470481 -2219.6783 0 270700 -2219.6783 -2219.6783 -0.017293781 -0.050599141 0.016856029 -0.01813823 -2219.6783 0 270800 -2219.6783 -2219.6783 -0.00020437209 -0.00019336988 -0.00018202527 -0.00023772113 -2219.6783 0 270900 -2219.6783 -2219.6783 -3.1310405e-06 -9.6167438e-06 -4.8432748e-06 5.0668972e-06 -2219.6783 0 271000 -2219.6783 -2219.6783 7.1707413e-07 8.6253253e-07 4.7081559e-07 8.1787425e-07 -2219.6783 0 271083 -2219.6783 -2219.6783 -1.4262574e-07 -2.6351573e-07 -1.9407399e-07 2.9712508e-08 -2219.6783 0 Loop time of 2.5009 on 1 procs for 995 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 = -2219.61589599 -2219.67827629 -2219.67827629 Force two-norm initial, final = 15.5125 5.56694e-10 Force max component initial, final = 14.2659 2.50227e-10 Final line search alpha, max atom move = 1 2.50227e-10 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8196 | 1.8196 | 1.8196 | 0.0 | 72.76 Neigh | 0.31219 | 0.31219 | 0.31219 | 0.0 | 12.48 Comm | 0.095558 | 0.095558 | 0.095558 | 0.0 | 3.82 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.05 Other | | 0.2721 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59884 ave 59884 max 59884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59884 Ave neighs/atom = 516.241 Neighbor list builds = 187 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271083 -2218.8349 -2218.8349 4505.0477 -2300.2177 2774.2057 13041.155 -2218.8349 0 271100 -2218.8749 -2218.8749 481.30006 438.79713 306.35931 698.74373 -2218.8749 0 271200 -2218.8822 -2218.8822 56.470279 14.789073 78.002848 76.618917 -2218.8822 0 271300 -2218.8823 -2218.8823 5.7991592 1.9862767 8.0826557 7.3285452 -2218.8823 0 271400 -2218.8823 -2218.8823 6.7685515 15.043227 13.936811 -8.6743833 -2218.8823 0 271500 -2218.8823 -2218.8823 -0.75137319 -0.27517235 -0.82374761 -1.1551996 -2218.8823 0 271600 -2218.8823 -2218.8823 -0.51136904 -0.69873935 -0.48175022 -0.35361756 -2218.8823 0 271700 -2218.8823 -2218.8823 -0.28094104 -0.32201593 -0.38648766 -0.13431955 -2218.8823 0 271745 -2218.8823 -2218.8823 0.050144455 0.14517548 0.054855871 -0.049597985 -2218.8823 0 Loop time of 2.21041 on 1 procs for 662 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 = -2218.83488894 -2218.88234055 -2218.88234055 Force two-norm initial, final = 13.4082 0.000163868 Force max component initial, final = 12.3822 0.000137888 Final line search alpha, max atom move = 1 0.000137888 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4394 | 1.4394 | 1.4394 | 0.0 | 65.12 Neigh | 0.42995 | 0.42995 | 0.42995 | 0.0 | 19.45 Comm | 0.15885 | 0.15885 | 0.15885 | 0.0 | 7.19 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.04 Other | | 0.1812 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59875 ave 59875 max 59875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59875 Ave neighs/atom = 516.164 Neighbor list builds = 167 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 : 271745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271745 -2218.2136 -2218.2136 3595.6434 -1777.1351 2113.0289 10451.036 -2218.2136 0 271800 -2218.2433 -2218.2433 24.466394 215.14223 263.79452 -405.53756 -2218.2433 0 271900 -2218.2443 -2218.2443 -62.394905 -51.372476 -53.748119 -82.06412 -2218.2443 0 272000 -2218.2443 -2218.2443 -4.8910474 -11.319684 -1.5991541 -1.7543045 -2218.2443 0 272100 -2218.2443 -2218.2443 -0.464111 -0.34404481 -0.46637169 -0.5819165 -2218.2443 0 272200 -2218.2443 -2218.2443 -0.42787947 2.0339783 -1.4795473 -1.8380694 -2218.2443 0 272300 -2218.2443 -2218.2443 1.1077199 0.67935815 1.0161522 1.6276494 -2218.2443 0 272400 -2218.2443 -2218.2443 -0.091940925 0.0021015143 -0.17874399 -0.099180303 -2218.2443 0 272441 -2218.2443 -2218.2443 0.17591745 0.26083927 0.16762264 0.099290447 -2218.2443 0 Loop time of 1.53086 on 1 procs for 696 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 = -2218.2136087 -2218.24428774 -2218.24428774 Force two-norm initial, final = 10.7142 0.000328592 Force max component initial, final = 9.92569 0.000247794 Final line search alpha, max atom move = 1 0.000247794 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0275 | 1.0275 | 1.0275 | 0.0 | 67.12 Neigh | 0.30499 | 0.30499 | 0.30499 | 0.0 | 19.92 Comm | 0.072076 | 0.072076 | 0.072076 | 0.0 | 4.71 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.05 Other | | 0.1253 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59859 ave 59859 max 59859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59859 Ave neighs/atom = 516.026 Neighbor list builds = 193 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272441 -2217.7666 -2217.7666 2604.9421 -1301.4071 1518.1969 7598.0366 -2217.7666 0 272500 -2217.7821 -2217.7821 242.91355 418.39286 -48.565383 358.91316 -2217.7821 0 272600 -2217.7829 -2217.7829 4.4451573 7.5551191 3.426014 2.3543389 -2217.7829 0 272700 -2217.7829 -2217.7829 -4.5594562 -8.5364263 -0.9961883 -4.145754 -2217.7829 0 272800 -2217.7829 -2217.7829 -0.682087 -0.20955302 -1.3953439 -0.44136406 -2217.7829 0 272900 -2217.7829 -2217.7829 -0.065465159 1.1306341 6.4525343 -7.7795639 -2217.7829 0 273000 -2217.7829 -2217.7829 -0.91761532 -1.3221954 -0.75128707 -0.6793635 -2217.7829 0 273100 -2217.7829 -2217.7829 -0.00014618594 8.4909793e-05 -0.00010770674 -0.00041576088 -2217.7829 0 273200 -2217.7829 -2217.7829 4.7375889e-07 2.2616258e-07 9.3304251e-07 2.6207159e-07 -2217.7829 0 273293 -2217.7829 -2217.7829 3.1261768e-08 -6.5336869e-08 1.3656135e-07 2.2560819e-08 -2217.7829 0 Loop time of 3.14792 on 1 procs for 852 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 = -2217.76655621 -2217.78287754 -2217.78287754 Force two-norm initial, final = 7.78423 1.93475e-10 Force max component initial, final = 7.21771 1.29744e-10 Final line search alpha, max atom move = 1 1.29744e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1575 | 2.1575 | 2.1575 | 0.0 | 68.54 Neigh | 0.49819 | 0.49819 | 0.49819 | 0.0 | 15.83 Comm | 0.19312 | 0.19312 | 0.19312 | 0.0 | 6.13 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.03 Other | | 0.2979 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 200 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273293 -2217.5005 -2217.5005 1553.423 -780.84296 887.35038 4553.7617 -2217.5005 0 273300 -2217.5046 -2217.5046 334.58963 298.02658 188.50835 517.23397 -2217.5046 0 273400 -2217.5065 -2217.5065 222.19645 140.32432 441.88672 84.378316 -2217.5065 0 273500 -2217.5066 -2217.5066 -11.927195 -4.349726 -15.968854 -15.463005 -2217.5066 0 273600 -2217.5066 -2217.5066 4.466466 3.2526918 -1.828161 11.974867 -2217.5066 0 273700 -2217.5066 -2217.5066 5.0901845 5.5379973 3.414326 6.3182303 -2217.5066 0 273800 -2217.5066 -2217.5066 -0.72038604 -0.50453742 -0.78647343 -0.87014728 -2217.5066 0 273900 -2217.5066 -2217.5066 -0.24815736 -0.76150911 -0.24136997 0.258407 -2217.5066 0 273950 -2217.5066 -2217.5066 -0.14197679 0.10243226 -0.12784819 -0.40051445 -2217.5066 0 Loop time of 1.60006 on 1 procs for 657 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 = -2217.50051428 -2217.50655988 -2217.50655988 Force two-norm initial, final = 4.66407 0.000625765 Force max component initial, final = 4.32652 0.000380526 Final line search alpha, max atom move = 1 0.000380526 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0805 | 1.0805 | 1.0805 | 0.0 | 67.53 Neigh | 0.33615 | 0.33615 | 0.33615 | 0.0 | 21.01 Comm | 0.05031 | 0.05031 | 0.05031 | 0.0 | 3.14 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.05 Other | | 0.1322 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59799 ave 59799 max 59799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59799 Ave neighs/atom = 515.509 Neighbor list builds = 174 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273950 -2217.4172 -2217.4172 481.27766 -260.60767 268.88074 1435.5599 -2217.4172 0 274000 -2217.4179 -2217.4179 110.24843 76.364887 198.67264 55.707756 -2217.4179 0 274100 -2217.418 -2217.418 2.7843754 -7.3951841 -1.6872773 17.435588 -2217.418 0 274200 -2217.418 -2217.418 -1.5978471 -0.7217154 -2.0323223 -2.0395035 -2217.418 0 274300 -2217.418 -2217.418 -3.5508065 -3.541621 -1.4097257 -5.7010729 -2217.418 0 274400 -2217.418 -2217.418 0.16209823 0.10567096 0.43271156 -0.052087831 -2217.418 0 274464 -2217.418 -2217.418 -0.0022803503 -0.007773399 -0.0074104316 0.0083427798 -2217.418 0 Loop time of 2.01067 on 1 procs for 514 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 = -2217.41715537 -2217.41798546 -2217.41798546 Force two-norm initial, final = 1.49237 1.47699e-05 Force max component initial, final = 1.36406 7.92724e-06 Final line search alpha, max atom move = 1 7.92724e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4678 | 1.4678 | 1.4678 | 0.0 | 73.00 Neigh | 0.32771 | 0.32771 | 0.32771 | 0.0 | 16.30 Comm | 0.063876 | 0.063876 | 0.063876 | 0.0 | 3.18 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.03 Other | | 0.1504 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59768 ave 59768 max 59768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59768 Ave neighs/atom = 515.241 Neighbor list builds = 122 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274464 -2217.5164 -2217.5164 -523.39581 281.88821 -291.51006 -1560.5656 -2217.5164 0 274500 -2217.5172 -2217.5172 12.807612 36.131462 43.480113 -41.188738 -2217.5172 0 274600 -2217.5173 -2217.5173 0.19698562 -1.7552353 -1.8621416 4.2083338 -2217.5173 0 274700 -2217.5173 -2217.5173 -1.1788756 -0.74479739 12.332865 -15.124694 -2217.5173 0 274800 -2217.5173 -2217.5173 5.489594 21.811394 3.9040206 -9.2466322 -2217.5173 0 274900 -2217.5173 -2217.5173 0.51087015 -1.4998967 0.44274377 2.5897633 -2217.5173 0 275000 -2217.5173 -2217.5173 -0.11626387 -0.45217989 -0.035658331 0.13904662 -2217.5173 0 275100 -2217.5173 -2217.5173 -0.13188379 -0.20040086 0.0035985126 -0.19884901 -2217.5173 0 275200 -2217.5173 -2217.5173 -0.017561472 0.079659362 -0.084290079 -0.048053698 -2217.5173 0 275300 -2217.5173 -2217.5173 -0.00051710572 -0.0014044821 -0.00035985923 0.00021302422 -2217.5173 0 275400 -2217.5173 -2217.5173 -1.8553666e-05 -1.1199075e-05 -1.5530921e-05 -2.8931001e-05 -2217.5173 0 275412 -2217.5173 -2217.5173 -1.2114059e-06 2.2206173e-06 7.1845569e-07 -6.5732909e-06 -2217.5173 0 Loop time of 2.1091 on 1 procs for 948 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 = -2217.51636709 -2217.51727533 -2217.51727533 Force two-norm initial, final = 1.61284 7.7974e-09 Force max component initial, final = 1.48289 6.24612e-09 Final line search alpha, max atom move = 1 6.24612e-09 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6556 | 1.6556 | 1.6556 | 0.0 | 78.50 Neigh | 0.15661 | 0.15661 | 0.15661 | 0.0 | 7.43 Comm | 0.078326 | 0.078326 | 0.078326 | 0.0 | 3.71 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.05 Other | | 0.2172 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 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 : 275412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275412 -2217.7981 -2217.7981 -1495.7319 787.91451 -802.30116 -4472.8092 -2217.7981 0 275500 -2217.8041 -2217.8041 -177.13704 -282.35837 -144.783 -104.26974 -2217.8041 0 275600 -2217.8042 -2217.8042 5.8129069 33.618032 -11.443738 -4.7355729 -2217.8042 0 275700 -2217.8042 -2217.8042 -16.78062 -26.39115 -7.965155 -15.985555 -2217.8042 0 275800 -2217.8042 -2217.8042 -0.36979886 -0.5384421 -1.2030044 0.63204996 -2217.8042 0 275900 -2217.8042 -2217.8042 -0.01844834 0.11895281 -0.18123668 0.0069388486 -2217.8042 0 275924 -2217.8042 -2217.8042 -0.23218286 -0.38236252 -0.31097498 -0.0032110935 -2217.8042 0 Loop time of 1.36816 on 1 procs for 512 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 = -2217.79807788 -2217.80419971 -2217.80419971 Force two-norm initial, final = 4.57109 0.00047351 Force max component initial, final = 4.25002 0.000363274 Final line search alpha, max atom move = 1 0.000363274 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99382 | 0.99382 | 0.99382 | 0.0 | 72.64 Neigh | 0.19939 | 0.19939 | 0.19939 | 0.0 | 14.57 Comm | 0.042757 | 0.042757 | 0.042757 | 0.0 | 3.13 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.05 Other | | 0.1314 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 168 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275924 -2218.2601 -2218.2601 -2389.7692 1269.1077 -1331.3729 -7107.0425 -2218.2601 0 276000 -2218.2758 -2218.2758 -74.872726 -268.41144 -30.104928 73.898187 -2218.2758 0 276100 -2218.276 -2218.276 -5.7131223 -0.040907764 -0.73636429 -16.362095 -2218.276 0 276200 -2218.276 -2218.276 -4.4571622 4.6176557 -22.156829 4.1676862 -2218.276 0 276300 -2218.276 -2218.276 -0.33253928 -0.41818991 -0.2933971 -0.28603084 -2218.276 0 276400 -2218.276 -2218.276 -0.14138614 0.66082602 -0.88950675 -0.19547768 -2218.276 0 276500 -2218.276 -2218.276 -0.016779349 -0.20906235 0.01800387 0.14072043 -2218.276 0 276600 -2218.276 -2218.276 -0.020765073 0.11496903 -0.00035071681 -0.17691353 -2218.276 0 276700 -2218.276 -2218.276 -0.00058620016 0.27690613 0.02382345 -0.30248818 -2218.276 0 276761 -2218.276 -2218.276 -0.0061936303 -0.0068666079 -0.0075266674 -0.0041876156 -2218.276 0 Loop time of 2.23548 on 1 procs for 837 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 = -2218.26011686 -2218.27598116 -2218.27598116 Force two-norm initial, final = 7.28022 1.45343e-05 Force max component initial, final = 6.75236 7.15001e-06 Final line search alpha, max atom move = 1 7.15001e-06 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6433 | 1.6433 | 1.6433 | 0.0 | 73.51 Neigh | 0.24403 | 0.24403 | 0.24403 | 0.0 | 10.92 Comm | 0.089214 | 0.089214 | 0.089214 | 0.0 | 3.99 Output | 0.012023 | 0.012023 | 0.012023 | 0.0 | 0.54 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.05 Other | | 0.2458 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 204 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276761 -2218.8943 -2218.8943 -3305.9153 1678.0336 -1875.3548 -9720.4246 -2218.8943 0 276800 -2218.9216 -2218.9216 -234.23987 1146.1051 -828.71848 -1020.1062 -2218.9216 0 276900 -2218.9237 -2218.9237 -149.11822 -217.04254 -97.640296 -132.67181 -2218.9237 0 277000 -2218.9237 -2218.9237 3.6461646 40.037966 -17.701748 -11.397724 -2218.9237 0 277100 -2218.9237 -2218.9237 -0.79212001 -0.78445388 -0.60413563 -0.98777052 -2218.9237 0 277200 -2218.9237 -2218.9237 -0.82766362 -0.90685197 -0.12300538 -1.4531335 -2218.9237 0 277300 -2218.9237 -2218.9237 -0.61865282 -0.82863094 0.058050733 -1.0853783 -2218.9237 0 277400 -2218.9237 -2218.9237 -0.53232712 -0.3173172 -0.35026842 -0.92939574 -2218.9237 0 277500 -2218.9237 -2218.9237 0.63279815 0.65299857 0.39477285 0.85062304 -2218.9237 0 277600 -2218.9237 -2218.9237 0.02670494 -0.053764932 0.11994595 0.013933797 -2218.9237 0 277700 -2218.9237 -2218.9237 0.089407343 0.067694433 0.16731706 0.033210539 -2218.9237 0 277800 -2218.9237 -2218.9237 0.01757341 -0.071966986 0.13413104 -0.0094438234 -2218.9237 0 277810 -2218.9237 -2218.9237 0.02086769 0.037166435 0.014407214 0.01102942 -2218.9237 0 Loop time of 3.22104 on 1 procs for 1049 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 = -2218.89427179 -2218.9237088 -2218.9237088 Force two-norm initial, final = 9.94624 4.92625e-05 Force max component initial, final = 9.23382 3.52963e-05 Final line search alpha, max atom move = 1 3.52963e-05 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3028 | 2.3028 | 2.3028 | 0.0 | 71.49 Neigh | 0.43241 | 0.43241 | 0.43241 | 0.0 | 13.42 Comm | 0.14844 | 0.14844 | 0.14844 | 0.0 | 4.61 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0012097 | 0.0012097 | 0.0012097 | 0.0 | 0.04 Other | | 0.3358 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 188 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277810 -2219.6831 -2219.6831 -4157.6212 2049.649 -2543.3479 -11979.165 -2219.6831 0 277900 -2219.7277 -2219.7277 -61.113483 -127.29878 -40.32329 -15.718382 -2219.7277 0 278000 -2219.7279 -2219.7279 -44.901264 -66.497409 -25.830385 -42.375999 -2219.7279 0 278100 -2219.7279 -2219.7279 -1.1202367 -9.2754243 -4.5777721 10.492486 -2219.7279 0 278200 -2219.7279 -2219.7279 2.9277742 3.6814279 1.5502626 3.5516321 -2219.7279 0 278300 -2219.7279 -2219.7279 -0.57904703 -0.31817068 -1.3294308 -0.08953962 -2219.7279 0 278400 -2219.7279 -2219.7279 -0.11982924 -0.93416343 -0.70743242 1.2821081 -2219.7279 0 278500 -2219.7279 -2219.7279 0.82506851 1.5829525 0.44042652 0.45182655 -2219.7279 0 278600 -2219.7279 -2219.7279 0.1518197 0.26836952 0.085837434 0.10125216 -2219.7279 0 Loop time of 2.68702 on 1 procs for 790 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 = -2219.68305461 -2219.72794222 -2219.72794222 Force two-norm initial, final = 12.2883 0.000296547 Force max component initial, final = 11.377 0.000254789 Final line search alpha, max atom move = 1 0.000254789 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8285 | 1.8285 | 1.8285 | 0.0 | 68.05 Neigh | 0.50317 | 0.50317 | 0.50317 | 0.0 | 18.73 Comm | 0.12318 | 0.12318 | 0.12318 | 0.0 | 4.58 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.04 Other | | 0.231 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59731 ave 59731 max 59731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59731 Ave neighs/atom = 514.922 Neighbor list builds = 190 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278600 -2220.5935 -2220.5935 -4656.92 2502.3993 -3029.9131 -13443.246 -2220.5935 0 278700 -2220.651 -2220.651 -470.61693 -473.40737 -525.9726 -412.47083 -2220.651 0 278800 -2220.6515 -2220.6515 -10.578949 15.667046 -47.190343 -0.21355037 -2220.6515 0 278900 -2220.6515 -2220.6515 -1.2965941 -3.5763865 2.7100605 -3.0234562 -2220.6515 0 279000 -2220.6515 -2220.6515 0.036500101 0.099923843 0.029788297 -0.020211838 -2220.6515 0 279100 -2220.6515 -2220.6515 -0.0065068497 0.024865668 0.005963961 -0.050350178 -2220.6515 0 279200 -2220.6515 -2220.6515 -0.000288871 -0.00035351422 -0.00027858906 -0.00023450972 -2220.6515 0 279289 -2220.6515 -2220.6515 3.823792e-05 4.7381808e-05 5.0611442e-05 1.672051e-05 -2220.6515 0 Loop time of 2.06466 on 1 procs for 689 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 = -2220.59351973 -2220.65147823 -2220.65147823 Force two-norm initial, final = 13.8631 6.78529e-08 Force max component initial, final = 12.7639 4.80422e-08 Final line search alpha, max atom move = 1 4.80422e-08 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3785 | 1.3785 | 1.3785 | 0.0 | 66.77 Neigh | 0.42349 | 0.42349 | 0.42349 | 0.0 | 20.51 Comm | 0.072129 | 0.072129 | 0.072129 | 0.0 | 3.49 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.04 Other | | 0.1895 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 202 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279289 -2221.5595 -2221.5595 -4793.0353 2930.6956 -3429.6259 -13880.176 -2221.5595 0 279300 -2221.6107 -2221.6107 -4080.5035 -2573.5319 -4217.2422 -5450.7366 -2221.6107 0 279400 -2221.6221 -2221.6221 156.82832 371.55654 -7.6028955 106.53131 -2221.6221 0 279500 -2221.6229 -2221.6229 -17.01643 37.268981 -80.572347 -7.7459231 -2221.6229 0 279600 -2221.6229 -2221.6229 9.1828536 -12.01774 -12.43685 52.003151 -2221.6229 0 279700 -2221.6229 -2221.6229 0.01300452 -0.077180975 0.14530329 -0.029108759 -2221.6229 0 279800 -2221.6229 -2221.6229 0.0047566599 -0.050256921 0.020014439 0.044512462 -2221.6229 0 279861 -2221.6229 -2221.6229 0.0069285957 0.0082459761 0.0062171326 0.0063226784 -2221.6229 0 Loop time of 1.5406 on 1 procs for 572 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 = -2221.55946201 -2221.62294079 -2221.62294079 Force two-norm initial, final = 14.4451 1.62342e-05 Force max component initial, final = 13.1747 7.82331e-06 Final line search alpha, max atom move = 1 7.82331e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.032 | 1.032 | 1.032 | 0.0 | 66.99 Neigh | 0.31226 | 0.31226 | 0.31226 | 0.0 | 20.27 Comm | 0.057427 | 0.057427 | 0.057427 | 0.0 | 3.73 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.05 Other | | 0.138 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 242 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279861 -2222.4703 -2222.4703 -4368.3665 3345.7877 -3730.5447 -12720.342 -2222.4703 0 279900 -2222.5215 -2222.5215 -216.89879 40.412087 380.49658 -1071.605 -2222.5215 0 280000 -2222.5246 -2222.5246 87.462369 299.20562 89.438857 -126.25737 -2222.5246 0 280100 -2222.5247 -2222.5247 43.75256 -25.467499 101.43682 55.288355 -2222.5247 0 280200 -2222.5247 -2222.5247 -18.01793 -27.985152 -0.7374671 -25.33117 -2222.5247 0 280300 -2222.5247 -2222.5247 -2.2831731 -28.937371 9.7459789 12.341873 -2222.5247 0 280400 -2222.5247 -2222.5247 -0.083388611 0.51441347 -0.59809149 -0.16648781 -2222.5247 0 280500 -2222.5247 -2222.5247 -0.013999734 -0.049929182 0.010317424 -0.0023874423 -2222.5247 0 280557 -2222.5247 -2222.5247 0.13873268 0.13576497 0.13488593 0.14554713 -2222.5247 0 Loop time of 1.79721 on 1 procs for 696 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 = -2222.47034315 -2222.52472684 -2222.52472684 Force two-norm initial, final = 13.521 0.000250672 Force max component initial, final = 12.0701 0.000138116 Final line search alpha, max atom move = 1 0.000138116 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1385 | 1.1385 | 1.1385 | 0.0 | 63.35 Neigh | 0.39425 | 0.39425 | 0.39425 | 0.0 | 21.94 Comm | 0.061842 | 0.061842 | 0.061842 | 0.0 | 3.44 Output | 0.0026786 | 0.0026786 | 0.0026786 | 0.0 | 0.15 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.05 Other | | 0.1991 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 269 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280557 -2223.1563 -2223.1563 -3259.8031 3564.4617 -3842.511 -9501.3599 -2223.1563 0 280600 -2223.1856 -2223.1856 229.41494 95.844376 465.59806 126.8024 -2223.1856 0 280700 -2223.1871 -2223.1871 147.17481 72.99444 225.27465 143.25532 -2223.1871 0 280800 -2223.1871 -2223.1871 -3.5451076 -4.3735198 0.02287231 -6.2846753 -2223.1871 0 280900 -2223.1871 -2223.1871 -6.5751234 4.133565 -7.272031 -16.586904 -2223.1871 0 281000 -2223.1871 -2223.1871 -1.5568245 -2.0103835 -2.1100945 -0.5499955 -2223.1871 0 281100 -2223.1871 -2223.1871 1.0793029 2.1281047 1.1587778 -0.048973626 -2223.1871 0 281200 -2223.1871 -2223.1871 0.2064489 0.49412401 0.0054252155 0.11979749 -2223.1871 0 281300 -2223.1871 -2223.1871 1.2878813 0.58072991 1.3426737 1.9402403 -2223.1871 0 281400 -2223.1871 -2223.1871 0.0061162847 0.0022069606 -0.00077658154 0.016918475 -2223.1871 0 281500 -2223.1871 -2223.1871 1.121963e-05 -1.6266875e-07 2.0538634e-05 1.3282924e-05 -2223.1871 0 281569 -2223.1871 -2223.1871 -8.5037017e-07 -8.8182228e-07 1.1617041e-07 -1.7854586e-06 -2223.1871 0 Loop time of 3.25967 on 1 procs for 1012 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 = -2223.15630743 -2223.18713839 -2223.18713839 Force two-norm initial, final = 10.6874 2.27641e-09 Force max component initial, final = 9.01316 1.69381e-09 Final line search alpha, max atom move = 1 1.69381e-09 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.355 | 2.355 | 2.355 | 0.0 | 72.25 Neigh | 0.48332 | 0.48332 | 0.48332 | 0.0 | 14.83 Comm | 0.12474 | 0.12474 | 0.12474 | 0.0 | 3.83 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.04 Other | | 0.2951 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 258 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281569 -2223.4133 -2223.4133 -1111.9347 3747.3399 -3588.7725 -3494.3716 -2223.4133 0 281600 -2223.4188 -2223.4188 111.63896 190.6355 -71.310563 215.59195 -2223.4188 0 281700 -2223.4192 -2223.4192 -7.3115908 -60.46158 48.933802 -10.406995 -2223.4192 0 281800 -2223.4193 -2223.4193 -8.8652278 7.2029014 10.156517 -43.955101 -2223.4193 0 281900 -2223.4193 -2223.4193 -0.89411938 0.45312942 -2.4803914 -0.65509615 -2223.4193 0 282000 -2223.4193 -2223.4193 -0.80389118 -2.4809046 0.00016128177 0.069069753 -2223.4193 0 282100 -2223.4193 -2223.4193 0.11150027 0.088226982 0.06297322 0.18330059 -2223.4193 0 282200 -2223.4193 -2223.4193 -0.12578621 -0.19279764 -0.15615371 -0.02840728 -2223.4193 0 282221 -2223.4193 -2223.4193 0.0049389407 0.00042080179 -0.0047355172 0.019131538 -2223.4193 0 Loop time of 1.77073 on 1 procs for 652 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 = -2223.41333572 -2223.4192798 -2223.4192798 Force two-norm initial, final = 6.05825 2.59759e-05 Force max component initial, final = 3.55409 1.81455e-05 Final line search alpha, max atom move = 1 1.81455e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2849 | 1.2849 | 1.2849 | 0.0 | 72.56 Neigh | 0.23876 | 0.23876 | 0.23876 | 0.0 | 13.48 Comm | 0.064284 | 0.064284 | 0.064284 | 0.0 | 3.63 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.05 Other | | 0.1818 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 170 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282221 -2223.0763 -2223.0763 1827.4558 3587.9778 -2959.2658 4853.6554 -2223.0763 0 282300 -2223.0855 -2223.0855 77.55302 132.46166 82.453391 17.744013 -2223.0855 0 282400 -2223.0857 -2223.0857 -91.386813 130.76873 -167.92555 -237.00362 -2223.0857 0 282500 -2223.0857 -2223.0857 -25.063913 -45.460959 -10.329338 -19.40144 -2223.0857 0 282600 -2223.0857 -2223.0857 -22.017253 -21.220121 -14.163407 -30.66823 -2223.0857 0 282700 -2223.0857 -2223.0857 0.21544114 1.8234094 -5.04137 3.8642841 -2223.0857 0 282800 -2223.0857 -2223.0857 1.5416446 0.52715324 6.3763872 -2.2786067 -2223.0857 0 282900 -2223.0857 -2223.0857 0.52896093 0.88967861 -0.30009714 0.99730133 -2223.0857 0 283000 -2223.0857 -2223.0857 0.00067537223 0.0044598103 0.032753169 -0.035186862 -2223.0857 0 283058 -2223.0857 -2223.0857 -0.0070279521 -0.021107301 -0.0096930779 0.0097165225 -2223.0857 0 Loop time of 2.13297 on 1 procs for 837 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 = -2223.07632099 -2223.08574811 -2223.08574811 Force two-norm initial, final = 6.5877 2.79791e-05 Force max component initial, final = 4.60305 2.00174e-05 Final line search alpha, max atom move = 1 2.00174e-05 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4683 | 1.4683 | 1.4683 | 0.0 | 68.84 Neigh | 0.35589 | 0.35589 | 0.35589 | 0.0 | 16.69 Comm | 0.078405 | 0.078405 | 0.078405 | 0.0 | 3.68 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.05 Other | | 0.2292 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 234 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283058 -2222.1313 -2222.1313 4984.8913 3060.5625 -2089.4433 13983.555 -2222.1313 0 283100 -2222.1865 -2222.1865 -361.17669 4.8051722 8.055248 -1096.3905 -2222.1865 0 283200 -2222.1891 -2222.1891 19.097369 22.32042 25.589442 9.3822459 -2222.1891 0 283300 -2222.1893 -2222.1893 -13.720963 3.3614677 0.26687696 -44.791232 -2222.1893 0 283400 -2222.1893 -2222.1893 0.24206234 9.7429767 2.6553475 -11.672137 -2222.1893 0 283500 -2222.1893 -2222.1893 -0.86083876 -0.73204965 -1.1411191 -0.70934757 -2222.1893 0 283550 -2222.1893 -2222.1893 -0.34033395 -0.0014259228 -0.48319154 -0.53638438 -2222.1893 0 Loop time of 1.65995 on 1 procs for 492 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 = -2222.13134751 -2222.18927873 -2222.18927873 Force two-norm initial, final = 14.3697 0.000890949 Force max component initial, final = 13.2629 0.000508708 Final line search alpha, max atom move = 1 0.000508708 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0894 | 1.0894 | 1.0894 | 0.0 | 65.63 Neigh | 0.29146 | 0.29146 | 0.29146 | 0.0 | 17.56 Comm | 0.075485 | 0.075485 | 0.075485 | 0.0 | 4.55 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.04 Other | | 0.2029 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 195 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 : 283550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283550 -2220.7439 -2220.7439 7558.9388 2155.2716 -1162.6059 21684.151 -2220.7439 0 283600 -2220.8683 -2220.8683 1006.3187 327.49834 1770.178 921.27983 -2220.8683 0 283700 -2220.8724 -2220.8724 -158.82486 -325.46572 -195.07851 44.069651 -2220.8724 0 283800 -2220.8725 -2220.8725 4.2569002 11.301014 -0.10164447 1.5713309 -2220.8725 0 283900 -2220.8725 -2220.8725 3.725327 3.4548476 1.2295796 6.491554 -2220.8725 0 284000 -2220.8725 -2220.8725 5.0688617 8.629648 13.092263 -6.5153261 -2220.8725 0 284100 -2220.8725 -2220.8725 -1.4701897 -1.0450164 -3.1051997 -0.26035306 -2220.8725 0 284200 -2220.8725 -2220.8725 0.29422607 -0.064361562 0.62496254 0.32207723 -2220.8725 0 284300 -2220.8725 -2220.8725 -1.269387e-05 0.00025886179 7.1351604e-05 -0.00036829501 -2220.8725 0 284400 -2220.8725 -2220.8725 -2.6468776e-08 4.0238867e-09 -3.4390596e-09 -7.9991155e-08 -2220.8725 0 284466 -2220.8725 -2220.8725 -1.5411307e-07 -2.2958091e-07 -1.1089398e-07 -1.2186433e-07 -2220.8725 0 Loop time of 2.18062 on 1 procs for 916 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 = -2220.7439304 -2220.87250106 -2220.87250106 Force two-norm initial, final = 21.6929 2.72019e-10 Force max component initial, final = 20.5722 2.17915e-10 Final line search alpha, max atom move = 1 2.17915e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4532 | 1.4532 | 1.4532 | 0.0 | 66.64 Neigh | 0.35997 | 0.35997 | 0.35997 | 0.0 | 16.51 Comm | 0.12181 | 0.12181 | 0.12181 | 0.0 | 5.59 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.04 Other | | 0.2444 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59796 ave 59796 max 59796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59796 Ave neighs/atom = 515.483 Neighbor list builds = 214 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284466 -2219.1552 -2219.1552 8975.1325 1045.49 -433.08095 26312.988 -2219.1552 0 284500 -2219.3264 -2219.3264 318.52718 58.507792 412.65341 484.42034 -2219.3264 0 284600 -2219.3357 -2219.3357 113.78262 808.4855 -343.23149 -123.90615 -2219.3357 0 284700 -2219.3366 -2219.3366 5.4939378 5.0877023 -4.0668698 15.460981 -2219.3366 0 284800 -2219.3366 -2219.3366 -18.210133 -16.040694 -24.674331 -13.915374 -2219.3366 0 284900 -2219.3366 -2219.3366 1.1537379 1.9657794 -2.3239279 3.8193623 -2219.3366 0 285000 -2219.3366 -2219.3366 -0.41458827 -0.49397607 -0.44933952 -0.30044923 -2219.3366 0 285100 -2219.3366 -2219.3366 -0.35020278 -0.033158958 -0.58708868 -0.43036071 -2219.3366 0 285195 -2219.3366 -2219.3366 0.048348143 -0.15260708 -0.052562419 0.35021392 -2219.3366 0 Loop time of 2.02898 on 1 procs for 729 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 = -2219.1552278 -2219.33662715 -2219.33662715 Force two-norm initial, final = 26.1786 0.000398876 Force max component initial, final = 24.9741 0.000332365 Final line search alpha, max atom move = 1 0.000332365 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4201 | 1.4201 | 1.4201 | 0.0 | 69.99 Neigh | 0.35299 | 0.35299 | 0.35299 | 0.0 | 17.40 Comm | 0.084455 | 0.084455 | 0.084455 | 0.0 | 4.16 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.04 Other | | 0.1704 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59777 ave 59777 max 59777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59777 Ave neighs/atom = 515.319 Neighbor list builds = 250 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285195 -2217.5584 -2217.5584 9414.8518 117.41975 103.45394 28023.682 -2217.5584 0 285200 -2217.6859 -2217.6859 -15988.647 -14334.576 -13897.009 -19734.355 -2217.6859 0 285300 -2217.7569 -2217.7569 -95.625671 30.367508 -348.90949 31.664973 -2217.7569 0 285400 -2217.7574 -2217.7574 -7.7114479 148.19734 -72.085651 -99.24603 -2217.7574 0 285500 -2217.7574 -2217.7574 0.32403927 -1.06304 -6.9482985 8.9834563 -2217.7574 0 285600 -2217.7574 -2217.7574 -1.9773432 -1.4618359 -0.52087236 -3.9493213 -2217.7574 0 285700 -2217.7574 -2217.7574 -1.0817981 -2.9139792 0.12503149 -0.45644656 -2217.7574 0 285800 -2217.7574 -2217.7574 0.26688263 0.11497281 0.63923791 0.046437171 -2217.7574 0 285881 -2217.7574 -2217.7574 0.46652005 0.59189846 0.78292455 0.024737136 -2217.7574 0 Loop time of 1.62187 on 1 procs for 686 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 = -2217.55843136 -2217.75738414 -2217.75738414 Force two-norm initial, final = 27.8339 0.000989306 Force max component initial, final = 26.6111 0.000743827 Final line search alpha, max atom move = 1 0.000743827 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1366 | 1.1366 | 1.1366 | 0.0 | 70.08 Neigh | 0.29792 | 0.29792 | 0.29792 | 0.0 | 18.37 Comm | 0.051054 | 0.051054 | 0.051054 | 0.0 | 3.15 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.04 Other | | 0.1354 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59753 ave 59753 max 59753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59753 Ave neighs/atom = 515.112 Neighbor list builds = 209 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 : 285881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285881 -2216.0668 -2216.0668 9010.5745 -643.4045 313.60636 27361.522 -2216.0668 0 285900 -2216.2317 -2216.2317 -5557.8281 -3872.0498 -8889.3741 -3912.0605 -2216.2317 0 286000 -2216.2535 -2216.2535 -6.6564446 -84.752204 39.560851 25.22202 -2216.2535 0 286100 -2216.2538 -2216.2538 -0.86790183 -38.165209 67.964071 -32.402568 -2216.2538 0 286200 -2216.2538 -2216.2538 -1.4714061 -0.5033197 -2.0439926 -1.8669059 -2216.2538 0 286300 -2216.2538 -2216.2538 3.8671859 1.4782612 7.3305222 2.7927744 -2216.2538 0 286400 -2216.2538 -2216.2538 -0.80800372 0.11559823 -0.9930395 -1.5465699 -2216.2538 0 286448 -2216.2538 -2216.2538 0.188572 0.63060385 -0.095917639 0.031029788 -2216.2538 0 Loop time of 2.06424 on 1 procs for 567 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.06677498 -2216.25384164 -2216.25384164 Force two-norm initial, final = 27.1674 0.000614762 Force max component initial, final = 25.9965 0.000599537 Final line search alpha, max atom move = 1 0.000599537 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4763 | 1.4763 | 1.4763 | 0.0 | 71.52 Neigh | 0.31482 | 0.31482 | 0.31482 | 0.0 | 15.25 Comm | 0.078146 | 0.078146 | 0.078146 | 0.0 | 3.79 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.012985 | 0.012985 | 0.012985 | 0.0 | 0.63 Other | | 0.1819 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 199 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286448 -2214.7341 -2214.7341 8265.2587 -1007.7887 450.77256 25352.792 -2214.7341 0 286500 -2214.8879 -2214.8879 -785.6717 -1409.9159 376.51563 -1323.6148 -2214.8879 0 286600 -2214.893 -2214.893 46.912217 118.5918 -97.788461 119.93332 -2214.893 0 286700 -2214.8931 -2214.8931 -7.4777373 43.394041 -44.265285 -21.561968 -2214.8931 0 286800 -2214.8931 -2214.8931 -2.2634016 1.7679063 -3.7453914 -4.8127196 -2214.8931 0 286900 -2214.8931 -2214.8931 0.46728554 0.70771623 0.68661311 0.0075272791 -2214.8931 0 287000 -2214.8931 -2214.8931 0.042317581 0.040181199 -0.13603712 0.22280867 -2214.8931 0 287100 -2214.8931 -2214.8931 0.16356102 0.16405173 0.23768033 0.088950987 -2214.8931 0 287200 -2214.8931 -2214.8931 0.081475352 0.13200955 0.04709986 0.065316641 -2214.8931 0 287244 -2214.8931 -2214.8931 0.10637073 0.27015553 0.023490922 0.025465724 -2214.8931 0 Loop time of 2.53026 on 1 procs for 796 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 = -2214.7340578 -2214.89313292 -2214.89313292 Force two-norm initial, final = 25.1652 0.00029168 Force max component initial, final = 24.1012 0.000256975 Final line search alpha, max atom move = 1 0.000256975 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7388 | 1.7388 | 1.7388 | 0.0 | 68.72 Neigh | 0.46977 | 0.46977 | 0.46977 | 0.0 | 18.57 Comm | 0.10094 | 0.10094 | 0.10094 | 0.0 | 3.99 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.04 Other | | 0.2195 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 236 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287244 -2213.5812 -2213.5812 7239.8359 -1288.0185 505.04971 22502.476 -2213.5812 0 287300 -2213.7027 -2213.7027 61.185476 -200.92264 311.66368 72.815386 -2213.7027 0 287400 -2213.7061 -2213.7061 -20.167426 -13.653876 2.082446 -48.930849 -2213.7061 0 287500 -2213.7062 -2213.7062 45.502779 49.787697 91.375962 -4.6553213 -2213.7062 0 287600 -2213.7062 -2213.7062 -0.63578269 -0.40967463 0.23825401 -1.7359274 -2213.7062 0 287700 -2213.7062 -2213.7062 -1.0055645 -2.9700227 -1.4543911 1.4077203 -2213.7062 0 287800 -2213.7062 -2213.7062 0.044090578 0.086720312 0.017860954 0.027690466 -2213.7062 0 287813 -2213.7062 -2213.7062 -0.14412004 -0.072718203 -0.20837648 -0.15126544 -2213.7062 0 Loop time of 1.58171 on 1 procs for 569 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 = -2213.58116707 -2213.70616604 -2213.70616604 Force two-norm initial, final = 22.3398 0.000261593 Force max component initial, final = 21.4027 0.000198276 Final line search alpha, max atom move = 1 0.000198276 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0497 | 1.0497 | 1.0497 | 0.0 | 66.36 Neigh | 0.29733 | 0.29733 | 0.29733 | 0.0 | 18.80 Comm | 0.070259 | 0.070259 | 0.070259 | 0.0 | 4.44 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.04 Other | | 0.1636 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59689 ave 59689 max 59689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59689 Ave neighs/atom = 514.56 Neighbor list builds = 220 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287813 -2212.611 -2212.611 6059.2515 -1377.6293 448.77394 19106.61 -2212.611 0 287900 -2212.7021 -2212.7021 555.36952 714.2007 520.8365 431.07135 -2212.7021 0 288000 -2212.7026 -2212.7026 -9.0878988 6.1141563 -2.955715 -30.422138 -2212.7026 0 288100 -2212.7026 -2212.7026 9.0439975 40.896583 -15.188849 1.4242592 -2212.7026 0 288200 -2212.7026 -2212.7026 0.17750258 -1.9627771 2.3590742 0.13621056 -2212.7026 0 288300 -2212.7026 -2212.7026 0.18023863 0.49836874 -0.22870656 0.27105371 -2212.7026 0 288394 -2212.7026 -2212.7026 0.32033504 0.5199514 -0.077767344 0.51882105 -2212.7026 0 Loop time of 1.76888 on 1 procs for 581 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 = -2212.61103061 -2212.70263396 -2212.70263396 Force two-norm initial, final = 18.9865 0.000807521 Force max component initial, final = 18.1814 0.000495002 Final line search alpha, max atom move = 1 0.000495002 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2479 | 1.2479 | 1.2479 | 0.0 | 70.55 Neigh | 0.3086 | 0.3086 | 0.3086 | 0.0 | 17.45 Comm | 0.052453 | 0.052453 | 0.052453 | 0.0 | 2.97 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.04 Other | | 0.1591 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 200 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288394 -2211.8179 -2211.8179 4935.1865 -1298.911 366.92781 15737.543 -2211.8179 0 288400 -2211.8592 -2211.8592 -539.32966 -322.10562 377.49738 -1673.3807 -2211.8592 0 288500 -2211.8806 -2211.8806 -42.25456 -24.624629 16.431098 -118.57015 -2211.8806 0 288600 -2211.8807 -2211.8807 -0.70228069 18.078487 -26.710225 6.5248958 -2211.8807 0 288700 -2211.8807 -2211.8807 -11.300423 -36.098186 13.244502 -11.047585 -2211.8807 0 288800 -2211.8807 -2211.8807 -6.3459294 0.53577177 -21.328154 1.7545943 -2211.8807 0 288900 -2211.8807 -2211.8807 -0.098516005 -0.040028261 -0.17857691 -0.076942841 -2211.8807 0 289000 -2211.8807 -2211.8807 0.00014797646 0.0005100221 0.00046347033 -0.00052956304 -2211.8807 0 289100 -2211.8807 -2211.8807 -4.0427957e-07 -1.1815219e-07 -2.7725035e-07 -8.1743617e-07 -2211.8807 0 289200 -2211.8807 -2211.8807 8.5050227e-08 3.2673862e-07 7.0495154e-08 -1.4208309e-07 -2211.8807 0 289208 -2211.8807 -2211.8807 6.3452827e-08 4.3996293e-08 4.0716704e-08 1.0564548e-07 -2211.8807 0 Loop time of 2.58649 on 1 procs for 814 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 = -2211.81790028 -2211.88071885 -2211.88071885 Force two-norm initial, final = 15.6455 4.53052e-10 Force max component initial, final = 14.9816 1.19715e-10 Final line search alpha, max atom move = 1 1.19715e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8431 | 1.8431 | 1.8431 | 0.0 | 71.26 Neigh | 0.44488 | 0.44488 | 0.44488 | 0.0 | 17.20 Comm | 0.083016 | 0.083016 | 0.083016 | 0.0 | 3.21 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.04 Other | | 0.2142 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 231 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289208 -2211.195 -2211.195 3832.8165 -1161.1577 286.32061 12373.287 -2211.195 0 289300 -2211.234 -2211.234 692.64243 614.31927 1335.2634 128.34461 -2211.234 0 289400 -2211.2345 -2211.2345 0.1648112 -17.510025 0.057380571 17.947078 -2211.2345 0 289500 -2211.2345 -2211.2345 0.86236653 -5.7750291 0.64301944 7.7191092 -2211.2345 0 289600 -2211.2345 -2211.2345 -4.2668107 40.254437 -48.878293 -4.1765765 -2211.2345 0 289700 -2211.2345 -2211.2345 -1.5349226 -1.5045901 -2.4076245 -0.69255306 -2211.2345 0 289800 -2211.2345 -2211.2345 0.040168193 0.12957666 0.53870841 -0.54778049 -2211.2345 0 289819 -2211.2345 -2211.2345 0.066417254 -0.15559484 0.33125177 0.023594829 -2211.2345 0 Loop time of 1.99736 on 1 procs for 611 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 = -2211.19498157 -2211.23448768 -2211.23448768 Force two-norm initial, final = 12.3108 0.000431256 Force max component initial, final = 11.783 0.000315528 Final line search alpha, max atom move = 1 0.000315528 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4167 | 1.4167 | 1.4167 | 0.0 | 70.93 Neigh | 0.33567 | 0.33567 | 0.33567 | 0.0 | 16.81 Comm | 0.070666 | 0.070666 | 0.070666 | 0.0 | 3.54 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.04 Other | | 0.1734 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59631 ave 59631 max 59631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59631 Ave neighs/atom = 514.06 Neighbor list builds = 212 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289819 -2210.7363 -2210.7363 2847.8482 -849.25453 276.77435 9116.0249 -2210.7363 0 289900 -2210.7577 -2210.7577 385.14384 829.41787 48.569951 277.44369 -2210.7577 0 290000 -2210.7581 -2210.7581 0.62445838 -1.0068162 4.5068434 -1.6266521 -2210.7581 0 290100 -2210.7581 -2210.7581 0.34522459 5.6357234 -6.5536029 1.9535532 -2210.7581 0 290200 -2210.7581 -2210.7581 1.5246948 0.74097649 0.8238828 3.009225 -2210.7581 0 290250 -2210.7581 -2210.7581 0.077861139 0.16970306 0.015527382 0.048352974 -2210.7581 0 Loop time of 1.19599 on 1 procs for 431 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.73628378 -2210.75809771 -2210.75809771 Force two-norm initial, final = 9.07073 0.000239546 Force max component initial, final = 8.68355 0.000161689 Final line search alpha, max atom move = 1 0.000161689 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82832 | 0.82832 | 0.82832 | 0.0 | 69.26 Neigh | 0.19516 | 0.19516 | 0.19516 | 0.0 | 16.32 Comm | 0.050744 | 0.050744 | 0.050744 | 0.0 | 4.24 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.04 Other | | 0.1212 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 162 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290250 -2210.4357 -2210.4357 1832.3362 -631.07538 146.5729 5981.5112 -2210.4357 0 290300 -2210.445 -2210.445 -44.671892 -47.427047 -49.067994 -37.520634 -2210.445 0 290400 -2210.4453 -2210.4453 4.4263978 0.82853157 -3.1060331 15.556695 -2210.4453 0 290500 -2210.4453 -2210.4453 -4.7160103 13.119115 -6.0184525 -21.248693 -2210.4453 0 290600 -2210.4453 -2210.4453 2.2871966 2.2768308 2.6531081 1.9316509 -2210.4453 0 290700 -2210.4453 -2210.4453 -0.23857498 -0.17644027 -0.22880853 -0.31047613 -2210.4453 0 290800 -2210.4453 -2210.4453 0.004852581 0.028734067 -0.011676525 -0.0024997988 -2210.4453 0 290900 -2210.4453 -2210.4453 -0.00013236617 -0.0013903722 0.00067243626 0.00032083742 -2210.4453 0 291000 -2210.4453 -2210.4453 6.3856903e-06 1.2546053e-05 7.6888048e-07 5.8421371e-06 -2210.4453 0 291036 -2210.4453 -2210.4453 -3.0912784e-08 -2.7376105e-08 -1.6623247e-08 -4.8739e-08 -2210.4453 0 Loop time of 1.49784 on 1 procs for 786 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 = -2210.43572333 -2210.4453081 -2210.4453081 Force two-norm initial, final = 5.95695 8.35849e-11 Force max component initial, final = 5.69893 4.64366e-11 Final line search alpha, max atom move = 1 4.64366e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1025 | 1.1025 | 1.1025 | 0.0 | 73.61 Neigh | 0.19524 | 0.19524 | 0.19524 | 0.0 | 13.03 Comm | 0.059441 | 0.059441 | 0.059441 | 0.0 | 3.97 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.05 Other | | 0.1396 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59660 ave 59660 max 59660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59660 Ave neighs/atom = 514.31 Neighbor list builds = 180 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291036 -2210.2902 -2210.2902 901.47847 -269.34861 66.186315 2907.5977 -2210.2902 0 291100 -2210.2926 -2210.2926 -39.788116 -76.37192 -11.871058 -31.12137 -2210.2926 0 291200 -2210.2927 -2210.2927 4.4643964 2.2051811 6.8372182 4.3507898 -2210.2927 0 291300 -2210.2927 -2210.2927 2.5589878 0.19295815 5.0447477 2.4392575 -2210.2927 0 291400 -2210.2927 -2210.2927 1.9906557 3.4344185 1.3828498 1.1546987 -2210.2927 0 291500 -2210.2927 -2210.2927 0.19579848 -1.5954809 0.14599889 2.0368775 -2210.2927 0 291522 -2210.2927 -2210.2927 0.0037128642 -0.019516376 0.065896631 -0.035241663 -2210.2927 0 Loop time of 1.51719 on 1 procs for 486 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.29022812 -2210.2926734 -2210.2926734 Force two-norm initial, final = 2.89869 0.000154758 Force max component initial, final = 2.77062 6.27962e-05 Final line search alpha, max atom move = 1 6.27962e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0915 | 1.0915 | 1.0915 | 0.0 | 71.94 Neigh | 0.25029 | 0.25029 | 0.25029 | 0.0 | 16.50 Comm | 0.036168 | 0.036168 | 0.036168 | 0.0 | 2.38 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.03 Other | | 0.1385 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 Neighbor list builds = 144 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291522 -2210.2973 -2210.2973 13.41565 79.536706 11.217822 -50.507579 -2210.2973 0 291600 -2210.2974 -2210.2974 -6.1619287 -6.9221105 -5.8982499 -5.6654255 -2210.2974 0 291700 -2210.2975 -2210.2975 -6.0214852 -11.625578 11.38621 -17.825088 -2210.2975 0 291800 -2210.2975 -2210.2975 -0.2996679 -0.37250976 -0.78792398 0.26143004 -2210.2975 0 291900 -2210.2975 -2210.2975 0.04984206 -0.031679219 -0.061666357 0.24287176 -2210.2975 0 292000 -2210.2975 -2210.2975 -0.0025039171 -4.3400737e-05 0.0010908031 -0.0085591537 -2210.2975 0 292100 -2210.2975 -2210.2975 -0.00098388593 0.0026563614 -0.012137001 0.0065289818 -2210.2975 0 292200 -2210.2975 -2210.2975 -9.0466071e-05 5.6654444e-05 -0.0001383015 -0.00018975115 -2210.2975 0 292300 -2210.2975 -2210.2975 6.8245194e-07 1.2149652e-06 3.3171164e-07 5.0067901e-07 -2210.2975 0 292316 -2210.2975 -2210.2975 1.5194384e-07 -5.9856314e-07 2.0354025e-06 -9.8100781e-07 -2210.2975 0 Loop time of 2.42454 on 1 procs for 794 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 = -2210.29726833 -2210.29745545 -2210.29745545 Force two-norm initial, final = 0.238947 2.23407e-09 Force max component initial, final = 0.0843042 1.93965e-09 Final line search alpha, max atom move = 1 1.93965e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8201 | 1.8201 | 1.8201 | 0.0 | 75.07 Neigh | 0.26434 | 0.26434 | 0.26434 | 0.0 | 10.90 Comm | 0.10618 | 0.10618 | 0.10618 | 0.0 | 4.38 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.04 Other | | 0.2328 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59628 ave 59628 max 59628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59628 Ave neighs/atom = 514.034 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292316 -2210.4573 -2210.4573 -888.93759 303.1442 -13.746595 -2956.2104 -2210.4573 0 292400 -2210.4598 -2210.4598 -18.890257 -27.856622 -12.326666 -16.487483 -2210.4598 0 292500 -2210.4599 -2210.4599 8.2597003 12.28432 10.390079 2.1047017 -2210.4599 0 292600 -2210.4599 -2210.4599 -9.9113378 -10.499373 -11.782046 -7.4525939 -2210.4599 0 292700 -2210.4599 -2210.4599 -0.064753464 -1.3367615 0.69003497 0.45246613 -2210.4599 0 292726 -2210.4599 -2210.4599 -0.11514209 0.061241039 -0.13565535 -0.27101197 -2210.4599 0 Loop time of 1.07587 on 1 procs for 410 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.45726003 -2210.45988014 -2210.45988014 Force two-norm initial, final = 2.94865 0.000414153 Force max component initial, final = 2.81714 0.000258263 Final line search alpha, max atom move = 1 0.000258263 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72961 | 0.72961 | 0.72961 | 0.0 | 67.82 Neigh | 0.18211 | 0.18211 | 0.18211 | 0.0 | 16.93 Comm | 0.073998 | 0.073998 | 0.073998 | 0.0 | 6.88 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.05 Other | | 0.08955 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 Neighbor list builds = 140 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292726 -2210.772 -2210.772 -1755.3546 611.50725 -89.817473 -5787.7537 -2210.772 0 292800 -2210.7814 -2210.7814 -261.80358 35.187074 -199.25863 -621.33919 -2210.7814 0 292900 -2210.7817 -2210.7817 -44.603584 -35.032911 -11.31623 -87.461612 -2210.7817 0 293000 -2210.7817 -2210.7817 -11.90977 -0.48868733 -5.4984417 -29.742181 -2210.7817 0 293100 -2210.7817 -2210.7817 -0.59993224 -0.33252342 -1.2757684 -0.19150487 -2210.7817 0 Loop time of 1.20911 on 1 procs for 374 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 = -2210.77204601 -2210.78171842 -2210.78171842 Force two-norm initial, final = 5.76307 0.00147925 Force max component initial, final = 5.51509 0.00121551 Final line search alpha, max atom move = 1 0.00121551 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75188 | 0.75188 | 0.75188 | 0.0 | 62.18 Neigh | 0.29678 | 0.29678 | 0.29678 | 0.0 | 24.55 Comm | 0.047091 | 0.047091 | 0.047091 | 0.0 | 3.89 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.04 Other | | 0.1128 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59652 ave 59652 max 59652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59652 Ave neighs/atom = 514.241 Neighbor list builds = 167 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 : 293100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293100 -2211.2458 -2211.2458 -2706.5334 719.74754 -251.52751 -8587.8201 -2211.2458 0 293200 -2211.267 -2211.267 -377.74598 -96.403617 -729.98934 -306.84498 -2211.267 0 293300 -2211.2672 -2211.2672 5.8221095 -0.67505419 7.9197164 10.221666 -2211.2672 0 293400 -2211.2672 -2211.2672 -1.9639054 -5.56878 -2.1266398 1.8037035 -2211.2672 0 293500 -2211.2672 -2211.2672 2.2552068 2.8829009 5.902303 -2.0195836 -2211.2672 0 293600 -2211.2672 -2211.2672 -0.16450476 -0.034708453 -0.15884693 -0.2999589 -2211.2672 0 293700 -2211.2672 -2211.2672 0.0138694 0.0033342704 0.018539653 0.019734276 -2211.2672 0 293800 -2211.2672 -2211.2672 -0.00070940074 -4.1047465e-06 -0.001190857 -0.00093324041 -2211.2672 0 293878 -2211.2672 -2211.2672 2.7868008e-07 7.8767299e-07 4.4463416e-07 -3.9626692e-07 -2211.2672 0 Loop time of 1.67298 on 1 procs for 778 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 = -2211.24576353 -2211.26721973 -2211.26721973 Force two-norm initial, final = 8.53408 9.75927e-10 Force max component initial, final = 8.18209 7.50286e-10 Final line search alpha, max atom move = 1 7.50286e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2221 | 1.2221 | 1.2221 | 0.0 | 73.05 Neigh | 0.23688 | 0.23688 | 0.23688 | 0.0 | 14.16 Comm | 0.075423 | 0.075423 | 0.075423 | 0.0 | 4.51 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.06 Other | | 0.1374 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 194 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293878 -2211.8842 -2211.8842 -3556.228 931.05609 -288.45955 -11311.28 -2211.8842 0 293900 -2211.9174 -2211.9174 597.33714 2281.0633 3044.8162 -3533.868 -2211.9174 0 294000 -2211.9218 -2211.9218 -41.41634 -42.606108 -190.94511 109.30219 -2211.9218 0 294100 -2211.922 -2211.922 -0.47910285 -13.345423 5.8794445 6.0286698 -2211.922 0 294200 -2211.922 -2211.922 -3.7077602 1.4372003 -19.034678 6.4741968 -2211.922 0 294300 -2211.922 -2211.922 -1.3940123 -4.3661531 -1.5380226 1.7221388 -2211.922 0 294400 -2211.922 -2211.922 0.32874229 0.27083939 0.31012906 0.40525841 -2211.922 0 294417 -2211.922 -2211.922 -0.43596105 -0.35980317 -0.40969822 -0.53838176 -2211.922 0 Loop time of 1.23591 on 1 procs for 539 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 = -2211.88422307 -2211.92202975 -2211.92202975 Force two-norm initial, final = 11.2376 0.000796094 Force max component initial, final = 10.7746 0.000512835 Final line search alpha, max atom move = 1 0.000512835 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81606 | 0.81606 | 0.81606 | 0.0 | 66.03 Neigh | 0.2741 | 0.2741 | 0.2741 | 0.0 | 22.18 Comm | 0.047249 | 0.047249 | 0.047249 | 0.0 | 3.82 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.05 Other | | 0.09775 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 Neighbor list builds = 214 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294417 -2212.6941 -2212.6941 -4409.877 1064.142 -365.07056 -13928.702 -2212.6941 0 294500 -2212.7522 -2212.7522 -54.704936 189.3436 104.04561 -457.50402 -2212.7522 0 294600 -2212.7527 -2212.7527 3.7448775 3.2978716 -6.9563291 14.89309 -2212.7527 0 294700 -2212.7527 -2212.7527 -0.76715914 -14.532359 -10.176382 22.407263 -2212.7527 0 294800 -2212.7527 -2212.7527 -0.34469762 -0.56958885 -0.15585561 -0.30864842 -2212.7527 0 294900 -2212.7527 -2212.7527 0.90198462 1.1819619 1.8724417 -0.3484497 -2212.7527 0 295000 -2212.7527 -2212.7527 0.0016065623 0.0016038334 0.0015437589 0.0016720947 -2212.7527 0 295100 -2212.7527 -2212.7527 6.1095716e-06 -5.1539037e-05 -8.0851738e-06 7.7952925e-05 -2212.7527 0 295200 -2212.7527 -2212.7527 -7.2905422e-08 3.8517836e-07 -2.225514e-07 -3.8134322e-07 -2212.7527 0 295202 -2212.7527 -2212.7527 -9.3081228e-07 -1.2496229e-06 -3.1717132e-06 1.6288993e-06 -2212.7527 0 Loop time of 2.79146 on 1 procs for 785 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 = -2212.69407577 -2212.75271609 -2212.75271609 Force two-norm initial, final = 13.8366 3.60253e-09 Force max component initial, final = 13.2641 3.01942e-09 Final line search alpha, max atom move = 1 3.01942e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1195 | 2.1195 | 2.1195 | 0.0 | 75.93 Neigh | 0.32989 | 0.32989 | 0.32989 | 0.0 | 11.82 Comm | 0.092557 | 0.092557 | 0.092557 | 0.0 | 3.32 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.03 Other | | 0.2484 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 Neighbor list builds = 187 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295202 -2213.681 -2213.681 -5293.8282 1056.5221 -435.54262 -16502.464 -2213.681 0 295300 -2213.7635 -2213.7635 104.69472 455.622 -12.249453 -129.28837 -2213.7635 0 295400 -2213.7648 -2213.7648 8.8918418 3.157622 0.48077533 23.037128 -2213.7648 0 295500 -2213.7648 -2213.7648 31.347988 46.529908 60.043284 -12.529229 -2213.7648 0 295600 -2213.7648 -2213.7648 -2.3148151 -1.6846879 -4.682328 -0.57742939 -2213.7648 0 295700 -2213.7648 -2213.7648 1.6704963 -6.6124705 9.0323471 2.5916122 -2213.7648 0 295800 -2213.7648 -2213.7648 0.52219473 0.6824273 0.99987873 -0.11572184 -2213.7648 0 295861 -2213.7648 -2213.7648 -0.068414932 0.0094022943 -0.075650295 -0.13899679 -2213.7648 0 Loop time of 1.24749 on 1 procs for 659 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.68097712 -2213.76481717 -2213.76481717 Force two-norm initial, final = 16.3817 0.000177239 Force max component initial, final = 15.7095 0.000132318 Final line search alpha, max atom move = 1 0.000132318 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81083 | 0.81083 | 0.81083 | 0.0 | 65.00 Neigh | 0.28435 | 0.28435 | 0.28435 | 0.0 | 22.79 Comm | 0.050997 | 0.050997 | 0.050997 | 0.0 | 4.09 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.05 Other | | 0.1005 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59718 ave 59718 max 59718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59718 Ave neighs/atom = 514.81 Neighbor list builds = 246 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295861 -2214.8476 -2214.8476 -6122.3309 1006.822 -450.15917 -18923.656 -2214.8476 0 295900 -2214.952 -2214.952 -825.3445 -861.88812 -380.13114 -1234.0143 -2214.952 0 296000 -2214.9594 -2214.9594 2.5556465 -15.559066 -151.11075 174.33676 -2214.9594 0 296100 -2214.9595 -2214.9595 -26.792719 -22.071489 4.22358 -62.530247 -2214.9595 0 296200 -2214.9595 -2214.9595 0.13466081 3.0426602 2.2564093 -4.895087 -2214.9595 0 296300 -2214.9595 -2214.9595 -0.22432011 -3.4925188 2.5767152 0.24284322 -2214.9595 0 296400 -2214.9595 -2214.9595 0.033280927 -0.34531742 0.16983932 0.27532087 -2214.9595 0 296407 -2214.9595 -2214.9595 -0.16272088 -0.085161372 -0.31576413 -0.087237131 -2214.9595 0 Loop time of 1.13888 on 1 procs for 546 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.84755917 -2214.95952397 -2214.95952397 Force two-norm initial, final = 18.7738 0.000421034 Force max component initial, final = 18.0069 0.00030034 Final line search alpha, max atom move = 1 0.00030034 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71656 | 0.71656 | 0.71656 | 0.0 | 62.92 Neigh | 0.27679 | 0.27679 | 0.27679 | 0.0 | 24.30 Comm | 0.044919 | 0.044919 | 0.044919 | 0.0 | 3.94 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.05 Other | | 0.0999 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 234 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296407 -2216.1865 -2216.1865 -6838.1877 806.66791 -378.91033 -20942.321 -2216.1865 0 296500 -2216.3252 -2216.3252 -122.8584 -250.54795 -340.5454 222.51814 -2216.3252 0 296600 -2216.3265 -2216.3265 -45.503773 -220.14941 265.0253 -181.38721 -2216.3265 0 296700 -2216.3266 -2216.3266 -10.243798 30.834338 -55.397711 -6.1680222 -2216.3266 0 296800 -2216.3266 -2216.3266 1.3338625 -5.9083879 10.474203 -0.56422741 -2216.3266 0 296900 -2216.3266 -2216.3266 0.71571498 0.15749594 1.2306705 0.75897851 -2216.3266 0 297000 -2216.3266 -2216.3266 -0.071447032 0.039906739 -0.14486626 -0.10938158 -2216.3266 0 297100 -2216.3266 -2216.3266 -0.0054226181 -0.019869828 0.011848841 -0.0082468672 -2216.3266 0 297187 -2216.3266 -2216.3266 1.5474793e-06 -8.1308592e-07 5.5270273e-06 -7.1503363e-08 -2216.3266 0 Loop time of 1.7867 on 1 procs for 780 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 = -2216.18651017 -2216.32657712 -2216.32657712 Force two-norm initial, final = 20.7693 3.74673e-08 Force max component initial, final = 19.9183 8.32219e-09 Final line search alpha, max atom move = 1 8.32219e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1584 | 1.1584 | 1.1584 | 0.0 | 64.84 Neigh | 0.3929 | 0.3929 | 0.3929 | 0.0 | 21.99 Comm | 0.10161 | 0.10161 | 0.10161 | 0.0 | 5.69 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.05 Other | | 0.1327 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 285 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297187 -2217.6705 -2217.6705 -7382.3614 462.31036 -263.96539 -22345.429 -2217.6705 0 297200 -2217.8 -2217.8 -1188.774 -624.72133 -1223.6949 -1717.9059 -2217.8 0 297300 -2217.8321 -2217.8321 -30.988685 -145.58043 82.223153 -29.60878 -2217.8321 0 297400 -2217.8332 -2217.8332 -5.5883885 8.5072987 -8.8109192 -16.461545 -2217.8332 0 297500 -2217.8332 -2217.8332 -5.8838111 -16.683729 -0.23848616 -0.72921796 -2217.8332 0 297600 -2217.8333 -2217.8333 0.71319087 1.9681875 2.4265179 -2.2551329 -2217.8333 0 297700 -2217.8333 -2217.8333 -0.89226091 -2.2528392 -1.1323517 0.70840812 -2217.8333 0 297800 -2217.8333 -2217.8333 0.010330898 0.05048857 -0.042405722 0.022909844 -2217.8333 0 297900 -2217.8333 -2217.8333 -7.2765982e-08 0.00030408737 -0.00056134412 0.00025703846 -2217.8333 0 298000 -2217.8333 -2217.8333 -1.8751091e-07 -2.6464249e-06 6.0715326e-07 1.4767389e-06 -2217.8333 0 298008 -2217.8333 -2217.8333 3.766505e-07 1.2176524e-07 5.4753042e-07 4.6065583e-07 -2217.8333 0 Loop time of 1.724 on 1 procs for 821 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.67046003 -2217.8332518 -2217.8332518 Force two-norm initial, final = 22.1596 8.39009e-10 Force max component initial, final = 21.2417 5.20233e-10 Final line search alpha, max atom move = 1 5.20233e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2594 | 1.2594 | 1.2594 | 0.0 | 73.05 Neigh | 0.27797 | 0.27797 | 0.27797 | 0.0 | 16.12 Comm | 0.060529 | 0.060529 | 0.060529 | 0.0 | 3.51 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.05 Other | | 0.125 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 258 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298008 -2219.2382 -2219.2382 -7621.4306 -116.6232 -112.68671 -22634.982 -2219.2382 0 298100 -2219.4085 -2219.4085 -622.63428 -361.42824 -1678.0507 171.57611 -2219.4085 0 298200 -2219.4095 -2219.4095 29.250454 41.106072 103.18337 -56.538084 -2219.4095 0 298300 -2219.4096 -2219.4096 0.20748267 1.0979995 2.9524548 -3.4280063 -2219.4096 0 298400 -2219.4096 -2219.4096 2.4289951 2.256008 2.549585 2.4813924 -2219.4096 0 298500 -2219.4096 -2219.4096 -0.27815919 -1.1004873 1.1563886 -0.89037884 -2219.4096 0 298600 -2219.4096 -2219.4096 0.42242707 0.20093948 0.82152276 0.24481896 -2219.4096 0 298700 -2219.4096 -2219.4096 -0.14341331 -0.30047121 -0.47185397 0.34208524 -2219.4096 0 298800 -2219.4096 -2219.4096 0.034070014 0.21005503 -0.11687667 0.0090316819 -2219.4096 0 298900 -2219.4096 -2219.4096 -0.019965893 -0.018969254 -0.0084827018 -0.032445722 -2219.4096 0 299000 -2219.4096 -2219.4096 0.022604466 0.015417428 0.040475154 0.011920816 -2219.4096 0 299100 -2219.4096 -2219.4096 -2.7535885e-05 -0.00010649232 -6.8270299e-05 9.2154969e-05 -2219.4096 0 299195 -2219.4096 -2219.4096 3.1832243e-08 -2.6391064e-07 1.9746899e-07 1.6193838e-07 -2219.4096 0 Loop time of 3.07579 on 1 procs for 1187 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 = -2219.23823975 -2219.40957582 -2219.40957582 Force two-norm initial, final = 22.464 8.34666e-10 Force max component initial, final = 21.5052 2.50572e-10 Final line search alpha, max atom move = 1 2.50572e-10 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2644 | 2.2644 | 2.2644 | 0.0 | 73.62 Neigh | 0.46548 | 0.46548 | 0.46548 | 0.0 | 15.13 Comm | 0.11342 | 0.11342 | 0.11342 | 0.0 | 3.69 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 0.04 Other | | 0.2308 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 236 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299195 -2220.778 -2220.778 -7310.4586 -845.24723 385.29879 -21471.427 -2220.778 0 299200 -2220.8794 -2220.8794 -8431.1245 -6130.24 -5503.9964 -13659.137 -2220.8794 0 299300 -2220.9328 -2220.9328 -99.249635 -68.063709 -195.24833 -34.436868 -2220.9328 0 299400 -2220.9336 -2220.9336 35.48609 22.424737 41.355265 42.678268 -2220.9336 0 299500 -2220.9336 -2220.9336 -7.2060536 -4.8161565 4.8655196 -21.667524 -2220.9336 0 299600 -2220.9336 -2220.9336 -11.082435 7.1165272 -15.855583 -24.508249 -2220.9336 0 299700 -2220.9336 -2220.9336 1.4796528 1.7645481 0.46015264 2.2142576 -2220.9336 0 299800 -2220.9336 -2220.9336 0.081452045 0.077332435 0.10300243 0.06402127 -2220.9336 0 299833 -2220.9336 -2220.9336 0.014389131 -0.021173154 -0.014626443 0.078966991 -2220.9336 0 Loop time of 1.55843 on 1 procs for 638 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 = -2220.77795037 -2220.93363612 -2220.93363612 Force two-norm initial, final = 21.34 0.000150442 Force max component initial, final = 20.3886 7.49911e-05 Final line search alpha, max atom move = 1 7.49911e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0017 | 1.0017 | 1.0017 | 0.0 | 64.28 Neigh | 0.35274 | 0.35274 | 0.35274 | 0.0 | 22.63 Comm | 0.059752 | 0.059752 | 0.059752 | 0.0 | 3.83 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.05 Other | | 0.1432 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 282 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299833 -2222.1166 -2222.1166 -6272.9468 -1836.4851 984.31576 -17966.671 -2222.1166 0 299900 -2222.2234 -2222.2234 82.295286 -710.60913 23.876967 933.61802 -2222.2234 0 300000 -2222.2272 -2222.2272 5.560328 33.877684 -17.632384 0.43568361 -2222.2272 0 300100 -2222.2273 -2222.2273 1.9046557 -9.9497924 -12.459026 28.122786 -2222.2273 0 300200 -2222.2273 -2222.2273 -1.4139158 0.92310339 -7.7985484 2.6336977 -2222.2273 0 300300 -2222.2273 -2222.2273 -0.17938498 -0.12685565 -0.12160643 -0.28969286 -2222.2273 0 300400 -2222.2273 -2222.2273 0.51363635 0.60209982 0.21119528 0.72761396 -2222.2273 0 300430 -2222.2273 -2222.2273 -0.00047558475 0.014774077 -0.094729992 0.078529161 -2222.2273 0 Loop time of 1.30333 on 1 procs for 597 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 = -2222.11662558 -2222.22727512 -2222.22727512 Force two-norm initial, final = 17.976 0.000188099 Force max component initial, final = 17.0521 8.98694e-05 Final line search alpha, max atom move = 1 8.98694e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87938 | 0.87938 | 0.87938 | 0.0 | 67.47 Neigh | 0.26116 | 0.26116 | 0.26116 | 0.0 | 20.04 Comm | 0.051888 | 0.051888 | 0.051888 | 0.0 | 3.98 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.05 Other | | 0.1101 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59910 ave 59910 max 59910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59910 Ave neighs/atom = 516.466 Neighbor list builds = 232 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300430 -2223.0409 -2223.0409 -4296.3341 -2751.0278 1918.6035 -12056.578 -2223.0409 0 300500 -2223.0895 -2223.0895 -111.41187 553.59332 8.395457 -896.22439 -2223.0895 0 300600 -2223.0909 -2223.0909 41.849607 -32.389294 54.525918 103.4122 -2223.0909 0 300700 -2223.0909 -2223.0909 -0.79069284 1.2416067 31.312841 -34.926526 -2223.0909 0 300800 -2223.0909 -2223.0909 -14.803149 -17.534017 -20.717813 -6.1576175 -2223.0909 0 300900 -2223.0909 -2223.0909 -2.8317908 -4.1686193 -3.2208891 -1.105864 -2223.0909 0 301000 -2223.0909 -2223.0909 0.14436866 0.6081191 -0.61552408 0.44051095 -2223.0909 0 301100 -2223.0909 -2223.0909 -0.14425344 -0.15621146 -0.15888065 -0.11766821 -2223.0909 0 301200 -2223.0909 -2223.0909 -0.0015330399 -0.00083883778 -0.008458663 0.0046983811 -2223.0909 0 301256 -2223.0909 -2223.0909 -0.00015121668 -0.0054876599 0.0030298333 0.0020041765 -2223.0909 0 Loop time of 1.77012 on 1 procs for 826 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 = -2223.04091607 -2223.09093387 -2223.09093387 Force two-norm initial, final = 12.4233 6.28531e-06 Force max component initial, final = 11.4382 5.20488e-06 Final line search alpha, max atom move = 1 5.20488e-06 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2119 | 1.2119 | 1.2119 | 0.0 | 68.46 Neigh | 0.32475 | 0.32475 | 0.32475 | 0.0 | 18.35 Comm | 0.068858 | 0.068858 | 0.068858 | 0.0 | 3.89 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.05 Other | | 0.1636 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59971 ave 59971 max 59971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59971 Ave neighs/atom = 516.991 Neighbor list builds = 254 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 : 301256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301256 -2223.381 -2223.381 -1571.221 -3491.4681 2916.414 -4138.6088 -2223.381 0 301300 -2223.3883 -2223.3883 51.127735 91.777132 153.36536 -91.759287 -2223.3883 0 301400 -2223.3887 -2223.3887 90.700514 227.23445 -65.904532 110.77163 -2223.3887 0 301500 -2223.3887 -2223.3887 -24.467278 -43.066 7.1254569 -37.461292 -2223.3887 0 301600 -2223.3887 -2223.3887 -9.6520637 -10.842907 -4.5076267 -13.605657 -2223.3887 0 301700 -2223.3887 -2223.3887 -0.93273683 -0.10107664 4.285757 -6.9828909 -2223.3887 0 301800 -2223.3887 -2223.3887 -0.27447602 0.16718802 -0.62917349 -0.36144257 -2223.3887 0 301875 -2223.3887 -2223.3887 0.23877845 -0.092230822 0.27095994 0.53760624 -2223.3887 0 Loop time of 1.98292 on 1 procs for 619 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.38098152 -2223.3887153 -2223.3887153 Force two-norm initial, final = 6.00853 0.000755461 Force max component initial, final = 3.92529 0.000509905 Final line search alpha, max atom move = 1 0.000509905 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.343 | 1.343 | 1.343 | 0.0 | 67.73 Neigh | 0.27941 | 0.27941 | 0.27941 | 0.0 | 14.09 Comm | 0.074563 | 0.074563 | 0.074563 | 0.0 | 3.76 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.03 Other | | 0.2851 | | | 14.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 182 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301875 -2223.1209 -2223.1209 1231.886 -4050.6985 3768.4167 3977.94 -2223.1209 0 301900 -2223.1274 -2223.1274 -531.66137 -297.5958 -583.02372 -714.3646 -2223.1274 0 302000 -2223.1279 -2223.1279 198.21412 62.018469 331.59669 201.02719 -2223.1279 0 302100 -2223.128 -2223.128 172.01494 184.74143 270.26735 61.036034 -2223.128 0 302200 -2223.128 -2223.128 -2.9742985 -8.0289996 1.3559421 -2.2498379 -2223.128 0 302300 -2223.128 -2223.128 -1.2995575 1.8422433 -0.96111644 -4.7797992 -2223.128 0 302400 -2223.128 -2223.128 0.050821262 -0.048578752 0.052934762 0.14810778 -2223.128 0 302500 -2223.128 -2223.128 -0.089695694 -0.11126199 0.019990296 -0.17781539 -2223.128 0 302541 -2223.128 -2223.128 0.011785834 0.0058025346 0.004185472 0.025369495 -2223.128 0 Loop time of 1.42394 on 1 procs for 666 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 = -2223.12093019 -2223.12798356 -2223.12798356 Force two-norm initial, final = 6.61067 4.79134e-05 Force max component initial, final = 3.84157 2.40589e-05 Final line search alpha, max atom move = 1 2.40589e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0196 | 1.0196 | 1.0196 | 0.0 | 71.60 Neigh | 0.21051 | 0.21051 | 0.21051 | 0.0 | 14.78 Comm | 0.053071 | 0.053071 | 0.053071 | 0.0 | 3.73 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.05 Other | | 0.1398 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59950 ave 59950 max 59950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59950 Ave neighs/atom = 516.81 Neighbor list builds = 186 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302541 -2222.4142 -2222.4142 3644.3395 -3942.3576 4230.6716 10644.704 -2222.4142 0 302600 -2222.4476 -2222.4476 25.23307 195.22699 4.4360737 -123.96385 -2222.4476 0 302700 -2222.4486 -2222.4486 -7.4823623 -42.015953 -18.493373 38.062239 -2222.4486 0 302800 -2222.4487 -2222.4487 -3.2268983 -2.5132825 -1.5749069 -5.5925054 -2222.4487 0 302900 -2222.4487 -2222.4487 -10.648675 -1.5170703 14.580383 -45.009337 -2222.4487 0 303000 -2222.4487 -2222.4487 -0.88989053 -1.2360329 -0.74150666 -0.69213201 -2222.4487 0 303094 -2222.4487 -2222.4487 -0.55004229 -0.78163781 -0.25327712 -0.61521196 -2222.4487 0 Loop time of 1.32001 on 1 procs for 553 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 = -2222.41416941 -2222.44870023 -2222.44870023 Force two-norm initial, final = 11.9386 0.00109458 Force max component initial, final = 10.0958 0.000741631 Final line search alpha, max atom move = 1 0.000741631 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89296 | 0.89296 | 0.89296 | 0.0 | 67.65 Neigh | 0.27789 | 0.27789 | 0.27789 | 0.0 | 21.05 Comm | 0.049697 | 0.049697 | 0.049697 | 0.0 | 3.76 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.05 Other | | 0.0987 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59966 ave 59966 max 59966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59966 Ave neighs/atom = 516.948 Neighbor list builds = 236 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 : 303094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303094 -2221.5876 -2221.5876 4595.8215 974.91641 -78.086206 12890.634 -2221.5876 0 303100 -2221.6189 -2221.6189 -872.88832 16.986865 -999.84175 -1635.8101 -2221.6189 0 303200 -2221.6345 -2221.6345 -11.923732 53.171187 56.864085 -145.80647 -2221.6345 0 303300 -2221.6347 -2221.6347 16.602944 29.130108 8.5235993 12.155124 -2221.6347 0 303400 -2221.6347 -2221.6347 4.8752067 -4.1118369 -10.353398 29.090855 -2221.6347 0 303500 -2221.6347 -2221.6347 0.26362402 -0.42678475 0.8468368 0.37082002 -2221.6347 0 303600 -2221.6347 -2221.6347 0.48555433 0.060420306 1.2344609 0.16178175 -2221.6347 0 303700 -2221.6347 -2221.6347 0.28987471 0.19125268 0.34075705 0.33761442 -2221.6347 0 303800 -2221.6347 -2221.6347 0.19670712 0.18398051 0.24313138 0.16300947 -2221.6347 0 303897 -2221.6347 -2221.6347 -0.027242409 -0.077048391 -0.045934287 0.04125545 -2221.6347 0 Loop time of 2.51954 on 1 procs for 803 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 = -2221.58760369 -2221.63472293 -2221.63472293 Force two-norm initial, final = 12.8492 9.47944e-05 Force max component initial, final = 12.2284 7.31095e-05 Final line search alpha, max atom move = 1 7.31095e-05 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8215 | 1.8215 | 1.8215 | 0.0 | 72.30 Neigh | 0.41653 | 0.41653 | 0.41653 | 0.0 | 16.53 Comm | 0.12566 | 0.12566 | 0.12566 | 0.0 | 4.99 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.03 Other | | 0.1548 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59926 ave 59926 max 59926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59926 Ave neighs/atom = 516.603 Neighbor list builds = 220 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303897 -2220.5687 -2220.5687 5606.3725 -3233.2933 3724.4049 16328.006 -2220.5687 0 303900 -2220.5794 -2220.5794 6303.9829 3054.3777 308.31714 15549.254 -2220.5794 0 304000 -2220.6414 -2220.6414 -282.59208 -493.02607 -541.26108 186.51092 -2220.6414 0 304100 -2220.6422 -2220.6422 11.297547 21.862491 -17.820647 29.850798 -2220.6422 0 304200 -2220.6422 -2220.6422 48.898754 8.5225398 25.912351 112.26137 -2220.6422 0 304300 -2220.6422 -2220.6422 -1.2716517 -1.6637098 -0.98968898 -1.1615563 -2220.6422 0 304400 -2220.6422 -2220.6422 -0.16052773 -0.16034679 -0.54084349 0.2196071 -2220.6422 0 304500 -2220.6422 -2220.6422 -0.16414695 0.58059562 0.19944444 -1.2724809 -2220.6422 0 304600 -2220.6422 -2220.6422 -0.10327542 0.061963541 -1.040404 0.66861423 -2220.6422 0 304700 -2220.6422 -2220.6422 0.15053224 0.0239813 0.30767311 0.11994231 -2220.6422 0 304800 -2220.6422 -2220.6422 0.00071794943 0.00065935105 -0.0011884825 0.0026829797 -2220.6422 0 304900 -2220.6422 -2220.6422 0.0044888903 0.0032474455 0.0045222836 0.005696942 -2220.6422 0 305000 -2220.6422 -2220.6422 4.406083e-06 5.8411311e-06 3.3201635e-06 4.0569545e-06 -2220.6422 0 305075 -2220.6422 -2220.6422 -6.98573e-07 -1.5794153e-06 -1.6459819e-08 -4.9984388e-07 -2220.6422 0 Loop time of 2.87783 on 1 procs for 1178 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 = -2220.56866154 -2220.64223383 -2220.64223383 Force two-norm initial, final = 16.8877 1.61901e-09 Force max component initial, final = 15.4932 1.49938e-09 Final line search alpha, max atom move = 1 1.49938e-09 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1308 | 2.1308 | 2.1308 | 0.0 | 74.04 Neigh | 0.40175 | 0.40175 | 0.40175 | 0.0 | 13.96 Comm | 0.096306 | 0.096306 | 0.096306 | 0.0 | 3.35 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.04 Other | | 0.2475 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59910 ave 59910 max 59910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59910 Ave neighs/atom = 516.466 Neighbor list builds = 257 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305075 -2219.5562 -2219.5562 5655.9174 -3032.0949 3365.9112 16633.936 -2219.5562 0 305100 -2219.626 -2219.626 -992.91772 -513.4776 -1028.0095 -1437.2661 -2219.626 0 305200 -2219.6324 -2219.6324 -4.4581633 -10.368641 -48.391478 45.385629 -2219.6324 0 305300 -2219.6327 -2219.6327 -1.6679558 -45.608994 10.495755 30.109371 -2219.6327 0 305400 -2219.6327 -2219.6327 -7.1005894 -16.597096 8.098833 -12.803505 -2219.6327 0 305500 -2219.6327 -2219.6327 2.5354208 -0.61544316 3.4745502 4.7471552 -2219.6327 0 305600 -2219.6327 -2219.6327 0.0085374873 0.25806608 -0.23680693 0.0043533056 -2219.6327 0 305700 -2219.6327 -2219.6327 -0.082847874 0.067271624 -0.23627534 -0.079539908 -2219.6327 0 305800 -2219.6327 -2219.6327 -0.007248905 -0.05819924 0.0047299202 0.031722605 -2219.6327 0 305900 -2219.6327 -2219.6327 -1.2224996e-05 -4.6521921e-06 -2.7183685e-05 -4.8391113e-06 -2219.6327 0 305926 -2219.6327 -2219.6327 -4.9702089e-07 -5.3966199e-07 -2.0815582e-07 -7.4324485e-07 -2219.6327 0 Loop time of 2.07403 on 1 procs for 851 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 = -2219.55620896 -2219.63268399 -2219.63268399 Force two-norm initial, final = 17.0903 1.22144e-08 Force max component initial, final = 15.7885 2.83709e-09 Final line search alpha, max atom move = 1 2.83709e-09 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4933 | 1.4933 | 1.4933 | 0.0 | 72.00 Neigh | 0.34952 | 0.34952 | 0.34952 | 0.0 | 16.85 Comm | 0.067969 | 0.067969 | 0.067969 | 0.0 | 3.28 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.04 Other | | 0.1621 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59894 ave 59894 max 59894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59894 Ave neighs/atom = 516.328 Neighbor list builds = 229 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305926 -2218.6366 -2218.6366 5326.5904 -2532.5898 2906.5712 15605.79 -2218.6366 0 306000 -2218.7008 -2218.7008 432.21162 824.31595 265.82788 206.49103 -2218.7008 0 306100 -2218.7025 -2218.7025 -6.9984079 -5.2464821 24.02968 -39.778422 -2218.7025 0 306200 -2218.7025 -2218.7025 -10.63372 11.97932 -22.637309 -21.243172 -2218.7025 0 306300 -2218.7025 -2218.7025 -3.9994466 6.3810401 -7.7921366 -10.587243 -2218.7025 0 306400 -2218.7025 -2218.7025 0.024457929 1.4023459 -3.1477174 1.8187453 -2218.7025 0 306500 -2218.7025 -2218.7025 0.330999 0.62655467 -0.010327096 0.37676941 -2218.7025 0 306591 -2218.7025 -2218.7025 0.12073424 -0.20668248 0.61944705 -0.050561859 -2218.7025 0 Loop time of 2.01547 on 1 procs for 665 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 = -2218.63657623 -2218.70254679 -2218.70254679 Force two-norm initial, final = 15.9271 0.000644458 Force max component initial, final = 14.8175 0.000588315 Final line search alpha, max atom move = 1 0.000588315 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.547 | 1.547 | 1.547 | 0.0 | 76.75 Neigh | 0.26721 | 0.26721 | 0.26721 | 0.0 | 13.26 Comm | 0.059925 | 0.059925 | 0.059925 | 0.0 | 2.97 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.04 Other | | 0.1405 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59876 ave 59876 max 59876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59876 Ave neighs/atom = 516.172 Neighbor list builds = 167 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306591 -2217.8598 -2217.8598 4503.2301 -2073.5314 2340.3167 13242.905 -2217.8598 0 306600 -2217.896 -2217.896 -1271.2191 6921.422 -4221.3847 -6513.6947 -2217.896 0 306700 -2217.9078 -2217.9078 120.63789 277.11444 241.37213 -156.57289 -2217.9078 0 306800 -2217.9081 -2217.9081 37.960605 46.862237 26.913446 40.106132 -2217.9081 0 306900 -2217.9081 -2217.9081 -5.7657739 -10.036063 4.4145798 -11.675838 -2217.9081 0 307000 -2217.9081 -2217.9081 0.73244178 0.12363239 1.8297954 0.24389759 -2217.9081 0 307100 -2217.9081 -2217.9081 -0.87897581 -0.021246156 -0.32703849 -2.2886428 -2217.9081 0 307200 -2217.9081 -2217.9081 0.17308613 -0.5591644 1.7150035 -0.63658066 -2217.9081 0 307300 -2217.9081 -2217.9081 0.0048321788 -0.05036741 0.10618328 -0.041319331 -2217.9081 0 307332 -2217.9081 -2217.9081 0.30156637 0.8879052 -0.063331085 0.080124999 -2217.9081 0 Loop time of 2.13447 on 1 procs for 741 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 = -2217.85976941 -2217.90813652 -2217.90813652 Force two-norm initial, final = 13.4923 0.000928115 Force max component initial, final = 12.578 0.000843612 Final line search alpha, max atom move = 1 0.000843612 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4635 | 1.4635 | 1.4635 | 0.0 | 68.56 Neigh | 0.40218 | 0.40218 | 0.40218 | 0.0 | 18.84 Comm | 0.097024 | 0.097024 | 0.097024 | 0.0 | 4.55 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.04 Other | | 0.1708 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59871 ave 59871 max 59871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59871 Ave neighs/atom = 516.129 Neighbor list builds = 237 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 : 307332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307332 -2217.2474 -2217.2474 3587.3458 -1611.7352 1798.3591 10575.414 -2217.2474 0 307400 -2217.2777 -2217.2777 -503.29518 -174.13894 -703.41289 -632.33373 -2217.2777 0 307500 -2217.2782 -2217.2782 -0.35635895 -2.6137218 -0.63950586 2.1841508 -2217.2782 0 307600 -2217.2782 -2217.2782 -0.92704313 -2.1031357 -0.21737085 -0.46062288 -2217.2782 0 307700 -2217.2782 -2217.2782 2.3645282 4.0202533 5.1986316 -2.1253002 -2217.2782 0 307800 -2217.2782 -2217.2782 -0.6464651 -0.55746368 -0.74240629 -0.63952533 -2217.2782 0 307900 -2217.2782 -2217.2782 -0.00056415244 -0.010892091 -0.0036382424 0.012837876 -2217.2782 0 308000 -2217.2782 -2217.2782 0.00061421568 0.00063941389 0.00062652649 0.00057670668 -2217.2782 0 308100 -2217.2782 -2217.2782 1.795126e-07 -2.2725837e-07 4.1460869e-07 3.5118748e-07 -2217.2782 0 308127 -2217.2782 -2217.2782 -9.1444484e-08 3.4792903e-09 4.5870677e-08 -3.2368342e-07 -2217.2782 0 Loop time of 1.90794 on 1 procs for 795 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 = -2217.24741237 -2217.27823834 -2217.27823834 Force two-norm initial, final = 10.7511 3.22742e-10 Force max component initial, final = 10.0472 3.07513e-10 Final line search alpha, max atom move = 1 3.07513e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3977 | 1.3977 | 1.3977 | 0.0 | 73.26 Neigh | 0.27592 | 0.27592 | 0.27592 | 0.0 | 14.46 Comm | 0.10221 | 0.10221 | 0.10221 | 0.0 | 5.36 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.04 Other | | 0.1311 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59851 ave 59851 max 59851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59851 Ave neighs/atom = 515.957 Neighbor list builds = 209 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308127 -2216.8097 -2216.8097 2563.866 -1197.9659 1276.209 7613.3548 -2216.8097 0 308200 -2216.8256 -2216.8256 2.620781 -38.172779 84.132237 -38.097114 -2216.8256 0 308300 -2216.8259 -2216.8259 -9.1856299 -10.161468 0.68942519 -18.084847 -2216.8259 0 308400 -2216.8259 -2216.8259 -1.9743273 6.3507877 -11.620371 -0.65339877 -2216.8259 0 308500 -2216.8259 -2216.8259 -0.12020373 0.49792494 -0.3871569 -0.47137923 -2216.8259 0 308592 -2216.8259 -2216.8259 -0.066053105 -0.013163203 -0.017122435 -0.16787368 -2216.8259 0 Loop time of 1.1344 on 1 procs for 465 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 = -2216.80972607 -2216.82588058 -2216.82588058 Force two-norm initial, final = 7.73913 0.000269891 Force max component initial, final = 7.23475 0.000159524 Final line search alpha, max atom move = 1 0.000159524 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71971 | 0.71971 | 0.71971 | 0.0 | 63.44 Neigh | 0.28524 | 0.28524 | 0.28524 | 0.0 | 25.14 Comm | 0.036342 | 0.036342 | 0.036342 | 0.0 | 3.20 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.04 Other | | 0.09251 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59815 ave 59815 max 59815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59815 Ave neighs/atom = 515.647 Neighbor list builds = 154 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308592 -2216.5516 -2216.5516 1466.9963 -732.92674 713.26148 4420.6541 -2216.5516 0 308600 -2216.5555 -2216.5555 -761.32262 -371.13847 -1522.339 -390.49042 -2216.5555 0 308700 -2216.5574 -2216.5574 12.983671 52.801813 11.700745 -25.551545 -2216.5574 0 308800 -2216.5574 -2216.5574 -5.0628411 1.5952761 -15.692387 -1.0914124 -2216.5574 0 308900 -2216.5574 -2216.5574 5.8561826 8.0526396 7.0741114 2.4417967 -2216.5574 0 309000 -2216.5574 -2216.5574 2.4403353 0.58798541 9.3107381 -2.5777177 -2216.5574 0 309100 -2216.5574 -2216.5574 0.057327025 0.17776195 -0.029387078 0.023606202 -2216.5574 0 309105 -2216.5574 -2216.5574 -0.0093970958 0.034853067 -0.12646411 0.063419757 -2216.5574 0 Loop time of 1.47229 on 1 procs for 513 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 = -2216.5516186 -2216.55742444 -2216.55742444 Force two-norm initial, final = 4.50498 0.000181878 Force max component initial, final = 4.20152 0.000120206 Final line search alpha, max atom move = 1 0.000120206 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1036 | 1.1036 | 1.1036 | 0.0 | 74.96 Neigh | 0.21995 | 0.21995 | 0.21995 | 0.0 | 14.94 Comm | 0.039298 | 0.039298 | 0.039298 | 0.0 | 2.67 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.04 Other | | 0.1087 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 168 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309105 -2216.4735 -2216.4735 415.09182 -240.1994 205.49016 1279.9847 -2216.4735 0 309200 -2216.4742 -2216.4742 -13.268473 -2.5574481 -4.2556967 -32.992273 -2216.4742 0 309300 -2216.4742 -2216.4742 -1.8211642 1.397685 -0.93818611 -5.9229914 -2216.4742 0 309400 -2216.4742 -2216.4742 0.85988274 9.1390397 -5.0765956 -1.4827959 -2216.4742 0 309500 -2216.4742 -2216.4742 0.1104453 -0.52875718 0.5044442 0.35564888 -2216.4742 0 309600 -2216.4742 -2216.4742 -0.68767355 -0.81065878 -1.1243491 -0.12801279 -2216.4742 0 309700 -2216.4742 -2216.4742 7.7781541e-05 0.00018613745 0.0001388726 -9.1665426e-05 -2216.4742 0 309800 -2216.4742 -2216.4742 1.7801605e-08 -9.5645e-08 -1.4739854e-07 2.9644836e-07 -2216.4742 0 309823 -2216.4742 -2216.4742 2.9130128e-07 3.3053757e-07 1.5618134e-09 5.4180445e-07 -2216.4742 0 Loop time of 1.6001 on 1 procs for 718 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 = -2216.47348484 -2216.47422497 -2216.47422497 Force two-norm initial, final = 1.33778 7.13958e-10 Force max component initial, final = 1.21665 5.14996e-10 Final line search alpha, max atom move = 1 5.14996e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2157 | 1.2157 | 1.2157 | 0.0 | 75.98 Neigh | 0.1488 | 0.1488 | 0.1488 | 0.0 | 9.30 Comm | 0.063009 | 0.063009 | 0.063009 | 0.0 | 3.94 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.05 Other | | 0.1716 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 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 : 309823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309823 -2216.575 -2216.575 -500.98714 279.79481 -248.14779 -1534.6084 -2216.575 0 309900 -2216.5759 -2216.5759 4.6417078 4.9380263 15.764349 -6.7772523 -2216.5759 0 310000 -2216.5759 -2216.5759 -14.358084 1.9462616 -26.327436 -18.693078 -2216.5759 0 310100 -2216.5759 -2216.5759 2.1665066 0.0089342688 3.0198905 3.470695 -2216.5759 0 310200 -2216.5759 -2216.5759 -0.64105089 -1.5284096 1.3313956 -1.7261387 -2216.5759 0 310300 -2216.5759 -2216.5759 -0.005421089 0.015302725 0.042326149 -0.073892141 -2216.5759 0 310400 -2216.5759 -2216.5759 -0.00034043935 -0.0040165822 0.0019003727 0.0010948915 -2216.5759 0 310500 -2216.5759 -2216.5759 -0.0010521335 -0.00078860483 -0.00095717426 -0.0014106213 -2216.5759 0 310600 -2216.5759 -2216.5759 -7.6245952e-08 -8.0086705e-08 -6.5728162e-08 -8.292299e-08 -2216.5759 0 310645 -2216.5759 -2216.5759 1.9324374e-07 7.9218181e-07 -6.5002862e-08 -1.4744774e-07 -2216.5759 0 Loop time of 1.97781 on 1 procs for 822 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 = -2216.57498888 -2216.57591596 -2216.57591596 Force two-norm initial, final = 1.5871 7.84897e-10 Force max component initial, final = 1.45872 7.52977e-10 Final line search alpha, max atom move = 1 7.52977e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5196 | 1.5196 | 1.5196 | 0.0 | 76.83 Neigh | 0.20304 | 0.20304 | 0.20304 | 0.0 | 10.27 Comm | 0.077255 | 0.077255 | 0.077255 | 0.0 | 3.91 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.05 Other | | 0.1768 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59737 ave 59737 max 59737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59737 Ave neighs/atom = 514.974 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310645 -2216.8562 -2216.8562 -1499.7123 764.03212 -711.18028 -4551.9887 -2216.8562 0 310700 -2216.8623 -2216.8623 -85.984525 -4.8379638 -295.46181 42.3462 -2216.8623 0 310800 -2216.8624 -2216.8624 -6.4356154 -14.163281 -6.6736471 1.5300819 -2216.8624 0 310900 -2216.8624 -2216.8624 1.7191041 7.823966 2.8782684 -5.544922 -2216.8624 0 311000 -2216.8624 -2216.8624 0.47786662 1.8696583 2.4326407 -2.8686991 -2216.8624 0 311100 -2216.8624 -2216.8624 -1.6251103 -2.558222 -0.75223186 -1.5648769 -2216.8624 0 311200 -2216.8624 -2216.8624 0.045441593 0.044244223 0.031045236 0.061035322 -2216.8624 0 311300 -2216.8624 -2216.8624 -0.01062104 0.071008363 -0.077366482 -0.025505001 -2216.8624 0 311400 -2216.8624 -2216.8624 -0.0022776409 -0.021380682 -0.020751324 0.035299084 -2216.8624 0 311500 -2216.8624 -2216.8624 -3.7160326e-07 6.5957059e-06 -9.851862e-06 2.1413464e-06 -2216.8624 0 311600 -2216.8624 -2216.8624 -1.1055292e-08 -6.773525e-09 4.0660496e-08 -6.7052845e-08 -2216.8624 0 311637 -2216.8624 -2216.8624 1.1546873e-07 2.4214195e-07 2.4146975e-07 -1.3720552e-07 -2216.8624 0 Loop time of 2.12879 on 1 procs for 992 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 = -2216.85618386 -2216.86243704 -2216.86243704 Force two-norm initial, final = 4.62851 3.61496e-10 Force max component initial, final = 4.32674 2.30132e-10 Final line search alpha, max atom move = 1 2.30132e-10 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6054 | 1.6054 | 1.6054 | 0.0 | 75.41 Neigh | 0.23123 | 0.23123 | 0.23123 | 0.0 | 10.86 Comm | 0.096189 | 0.096189 | 0.096189 | 0.0 | 4.52 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.05 Other | | 0.1947 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 180 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311637 -2217.3157 -2217.3157 -2435.3773 1168.6503 -1176.4822 -7298.3 -2217.3157 0 311700 -2217.3314 -2217.3314 72.172059 244.62522 40.663122 -68.772168 -2217.3314 0 311800 -2217.332 -2217.332 16.379421 22.559614 4.09918 22.479469 -2217.332 0 311900 -2217.332 -2217.332 -52.12755 -15.172113 -101.45757 -39.752963 -2217.332 0 312000 -2217.3321 -2217.3321 0.40988178 -2.4117738 0.59779717 3.0436219 -2217.3321 0 312100 -2217.3321 -2217.3321 0.52331096 0.96265496 0.40169128 0.20558663 -2217.3321 0 312200 -2217.3321 -2217.3321 0.097420269 0.13025271 -0.055689968 0.21769807 -2217.3321 0 312300 -2217.3321 -2217.3321 0.13479952 -0.042417058 0.13150504 0.31531059 -2217.3321 0 312327 -2217.3321 -2217.3321 -0.12527561 -0.093869002 -0.3026528 0.02069497 -2217.3321 0 Loop time of 1.58599 on 1 procs for 690 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 = -2217.31574849 -2217.33205108 -2217.33205108 Force two-norm initial, final = 7.41703 0.000371959 Force max component initial, final = 6.93644 0.000287603 Final line search alpha, max atom move = 1 0.000287603 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1061 | 1.1061 | 1.1061 | 0.0 | 69.74 Neigh | 0.2704 | 0.2704 | 0.2704 | 0.0 | 17.05 Comm | 0.08138 | 0.08138 | 0.08138 | 0.0 | 5.13 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.05 Other | | 0.1272 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 178 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312327 -2217.9484 -2217.9484 -3294.348 1521.078 -1601.7304 -9802.3914 -2217.9484 0 312400 -2217.9779 -2217.9779 -176.29234 -107.85556 36.46047 -457.48193 -2217.9779 0 312500 -2217.9784 -2217.9784 46.572805 33.593407 66.719581 39.405426 -2217.9784 0 312600 -2217.9784 -2217.9784 -7.5480082 2.4692048 -30.663269 5.5500392 -2217.9784 0 312700 -2217.9784 -2217.9784 -1.2984465 -2.369887 -1.8828065 0.35735406 -2217.9784 0 312800 -2217.9784 -2217.9784 3.9675872 1.6347209 6.1374796 4.1305611 -2217.9784 0 312900 -2217.9784 -2217.9784 0.14804715 0.25911 0.054099025 0.13093243 -2217.9784 0 313000 -2217.9784 -2217.9784 0.0025831875 0.0012227135 0.0074761773 -0.00094932821 -2217.9784 0 313026 -2217.9784 -2217.9784 0.0010563265 0.00055852475 0.0025949678 1.5487043e-05 -2217.9784 0 Loop time of 1.65539 on 1 procs for 699 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.94840571 -2217.97844279 -2217.97844279 Force two-norm initial, final = 9.96207 2.62778e-06 Force max component initial, final = 9.31479 2.46539e-06 Final line search alpha, max atom move = 1 2.46539e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2297 | 1.2297 | 1.2297 | 0.0 | 74.28 Neigh | 0.25057 | 0.25057 | 0.25057 | 0.0 | 15.14 Comm | 0.063881 | 0.063881 | 0.063881 | 0.0 | 3.86 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.05 Other | | 0.1103 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59729 ave 59729 max 59729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59729 Ave neighs/atom = 514.905 Neighbor list builds = 204 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313026 -2218.7411 -2218.7411 -4110.6231 1884.8649 -2077.0844 -12139.65 -2218.7411 0 313100 -2218.7867 -2218.7867 44.055184 3.6036568 18.90893 109.65297 -2218.7867 0 313200 -2218.7873 -2218.7873 -28.282172 -5.6833923 -20.454963 -58.708161 -2218.7873 0 313300 -2218.7873 -2218.7873 23.004163 34.870719 12.557489 21.58428 -2218.7873 0 313400 -2218.7873 -2218.7873 -3.2286255 -7.7964646 3.0575611 -4.946973 -2218.7873 0 313500 -2218.7873 -2218.7873 0.20701593 0.28495318 0.093025931 0.24306866 -2218.7873 0 313600 -2218.7873 -2218.7873 0.011184886 -0.025751475 0.082349022 -0.023042889 -2218.7873 0 313700 -2218.7873 -2218.7873 0.0029908477 -0.0041576666 -0.0068530384 0.019983248 -2218.7873 0 313800 -2218.7873 -2218.7873 -0.0012845385 3.4274282e-05 -0.0008568161 -0.0030310738 -2218.7873 0 313869 -2218.7873 -2218.7873 1.3117036e-07 3.2816995e-07 1.4225757e-07 -7.6916442e-08 -2218.7873 0 Loop time of 1.81948 on 1 procs for 843 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.7411214 -2218.78733275 -2218.78733275 Force two-norm initial, final = 12.3439 2.8022e-09 Force max component initial, final = 11.5332 5.67954e-10 Final line search alpha, max atom move = 1 5.67954e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3366 | 1.3366 | 1.3366 | 0.0 | 73.46 Neigh | 0.27887 | 0.27887 | 0.27887 | 0.0 | 15.33 Comm | 0.0573 | 0.0573 | 0.0573 | 0.0 | 3.15 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.05 Other | | 0.1456 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 178 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313869 -2219.6672 -2219.6672 -4786.7237 2227.9144 -2581.011 -14007.074 -2219.6672 0 313900 -2219.7246 -2219.7246 95.249442 -328.19078 426.8734 187.06571 -2219.7246 0 314000 -2219.7286 -2219.7286 -418.82456 -566.91753 -448.54072 -241.01545 -2219.7286 0 314100 -2219.7289 -2219.7289 -9.9600743 4.0115069 -1.9618765 -31.929853 -2219.7289 0 314200 -2219.7289 -2219.7289 5.4028721 -5.6773558 20.531432 1.3545399 -2219.7289 0 314300 -2219.7289 -2219.7289 -1.3359885 -0.12932227 -4.1663395 0.28769626 -2219.7289 0 314400 -2219.7289 -2219.7289 0.0051380817 0.11761436 -0.086062872 -0.016137243 -2219.7289 0 314500 -2219.7289 -2219.7289 0.024975968 -0.091135424 -0.0061343963 0.17219772 -2219.7289 0 314569 -2219.7289 -2219.7289 0.0094945899 0.048591936 -0.049474839 0.029366672 -2219.7289 0 Loop time of 1.60685 on 1 procs for 700 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.66721966 -2219.72889698 -2219.72889698 Force two-norm initial, final = 14.2704 0.000101095 Force max component initial, final = 13.3036 4.69774e-05 Final line search alpha, max atom move = 1 4.69774e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2256 | 1.2256 | 1.2256 | 0.0 | 76.27 Neigh | 0.19829 | 0.19829 | 0.19829 | 0.0 | 12.34 Comm | 0.066297 | 0.066297 | 0.066297 | 0.0 | 4.13 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.05 Other | | 0.1157 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 172 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314569 -2220.6736 -2220.6736 -5023.7498 2610.3899 -2947.7378 -14733.902 -2220.6736 0 314600 -2220.7387 -2220.7387 733.34686 -2030.0612 2995.7317 1234.3701 -2220.7387 0 314700 -2220.7439 -2220.7439 95.858778 153.95105 150.53436 -16.909079 -2220.7439 0 314800 -2220.744 -2220.744 12.211068 8.73176 56.888344 -28.9869 -2220.744 0 314900 -2220.744 -2220.744 8.8544543 13.393599 -0.71233127 13.882095 -2220.744 0 315000 -2220.744 -2220.744 0.6742821 1.2311649 -0.26870854 1.06039 -2220.744 0 315100 -2220.744 -2220.744 -0.45759914 -0.39319449 0.39558066 -1.3751836 -2220.744 0 315168 -2220.744 -2220.744 0.18447596 0.23571764 0.50499738 -0.18728714 -2220.744 0 Loop time of 1.57972 on 1 procs for 599 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 = -2220.67362033 -2220.74400319 -2220.74400319 Force two-norm initial, final = 15.1036 0.000603758 Force max component initial, final = 13.9894 0.000479355 Final line search alpha, max atom move = 1 0.000479355 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90396 | 0.90396 | 0.90396 | 0.0 | 57.22 Neigh | 0.43451 | 0.43451 | 0.43451 | 0.0 | 27.51 Comm | 0.080429 | 0.080429 | 0.080429 | 0.0 | 5.09 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.04 Other | | 0.16 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 Neighbor list builds = 260 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315168 -2221.6656 -2221.6656 -4868.5159 2869.5817 -3237.8817 -14237.248 -2221.6656 0 315200 -2221.7263 -2221.7263 158.95152 31.501323 1138.1012 -692.74798 -2221.7263 0 315300 -2221.7318 -2221.7318 -37.192519 -60.66723 -74.990809 24.080482 -2221.7318 0 315400 -2221.7319 -2221.7319 -81.12048 -50.895967 -89.938716 -102.52676 -2221.7319 0 315500 -2221.7319 -2221.7319 -109.87515 -118.81353 -95.229449 -115.58248 -2221.7319 0 315600 -2221.7319 -2221.7319 -0.67042721 -0.6199768 -0.69170643 -0.69959841 -2221.7319 0 315700 -2221.7319 -2221.7319 0.36405669 0.91210378 0.36343599 -0.18336969 -2221.7319 0 315793 -2221.7319 -2221.7319 -0.032358725 -0.033854928 -0.070135405 0.0069141567 -2221.7319 0 Loop time of 1.55712 on 1 procs for 625 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 = -2221.66560341 -2221.73187451 -2221.73187451 Force two-norm initial, final = 14.7273 9.73777e-05 Force max component initial, final = 13.5133 6.65547e-05 Final line search alpha, max atom move = 1 6.65547e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0166 | 1.0166 | 1.0166 | 0.0 | 65.29 Neigh | 0.31662 | 0.31662 | 0.31662 | 0.0 | 20.33 Comm | 0.063823 | 0.063823 | 0.063823 | 0.0 | 4.10 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.04 Other | | 0.1593 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 220 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315793 -2222.492 -2222.492 -3940.8923 3069.3536 -3335.0342 -11556.996 -2222.492 0 315800 -2222.5226 -2222.5226 -623.59593 -1236.2854 -357.41708 -277.08527 -2222.5226 0 315900 -2222.5367 -2222.5367 -149.8914 -11.434496 -370.65187 -67.587835 -2222.5367 0 316000 -2222.5368 -2222.5368 1.4808235 1.0634231 1.3971202 1.9819273 -2222.5368 0 316100 -2222.5368 -2222.5368 -2.0449554 -13.164114 0.54398183 6.4852661 -2222.5368 0 316200 -2222.5368 -2222.5368 -2.3428876 7.7094865 -8.5202957 -6.2178536 -2222.5368 0 316300 -2222.5368 -2222.5368 -0.54835603 -0.22637199 -0.82080779 -0.59788832 -2222.5368 0 316400 -2222.5368 -2222.5368 -0.37790352 -0.098669381 -0.66114361 -0.37389757 -2222.5368 0 316500 -2222.5368 -2222.5368 -0.001550382 -0.0072409313 -0.0069034037 0.009493189 -2222.5368 0 316600 -2222.5368 -2222.5368 -1.7075752e-07 -6.357476e-07 8.6203856e-08 3.7271184e-08 -2222.5368 0 316695 -2222.5368 -2222.5368 8.1130941e-08 7.2638845e-08 1.7537018e-07 -4.6162013e-09 -2222.5368 0 Loop time of 2.33583 on 1 procs for 902 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 = -2222.49204764 -2222.53680659 -2222.53680659 Force two-norm initial, final = 12.2751 2.44396e-10 Force max component initial, final = 10.9659 1.66379e-10 Final line search alpha, max atom move = 1 1.66379e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7917 | 1.7917 | 1.7917 | 0.0 | 76.71 Neigh | 0.2615 | 0.2615 | 0.2615 | 0.0 | 11.19 Comm | 0.083828 | 0.083828 | 0.083828 | 0.0 | 3.59 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.04 Other | | 0.1976 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 207 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 : 316695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316695 -2222.9548 -2222.9548 -2125.7986 3135.4219 -3139.074 -6373.7438 -2222.9548 0 316700 -2222.9643 -2222.9643 -2897.8567 -640.29639 -5659.6321 -2393.6416 -2222.9643 0 316800 -2222.9695 -2222.9695 -73.306021 -68.238456 -134.00112 -17.678485 -2222.9695 0 316900 -2222.9696 -2222.9696 -4.2123304 -7.6511415 -18.232145 13.246295 -2222.9696 0 317000 -2222.9696 -2222.9696 -1.9949621 -7.3560757 11.71662 -10.345431 -2222.9696 0 317100 -2222.9696 -2222.9696 -0.036229024 0.0089634832 -0.43474417 0.31709362 -2222.9696 0 317200 -2222.9696 -2222.9696 0.0068756168 -0.0082929173 0.0043251162 0.024594652 -2222.9696 0 317300 -2222.9696 -2222.9696 0.0017807928 0.0030841473 0.001124576 0.0011336552 -2222.9696 0 317400 -2222.9696 -2222.9696 -4.9348957e-07 -4.4166279e-07 -6.6994068e-07 -3.6886525e-07 -2222.9696 0 317486 -2222.9696 -2222.9696 -1.1088427e-08 6.3757315e-07 8.6580026e-08 -7.5741846e-07 -2222.9696 0 Loop time of 2.11549 on 1 procs for 791 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 = -2222.95484662 -2222.96963958 -2222.96963958 Force two-norm initial, final = 7.63094 9.46222e-10 Force max component initial, final = 6.04625 7.18531e-10 Final line search alpha, max atom move = 1 7.18531e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5728 | 1.5728 | 1.5728 | 0.0 | 74.34 Neigh | 0.28943 | 0.28943 | 0.28943 | 0.0 | 13.68 Comm | 0.058769 | 0.058769 | 0.058769 | 0.0 | 2.78 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.04 Other | | 0.1934 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 224 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317486 -2222.8664 -2222.8664 596.99893 3020.5217 -2613.9953 1384.4704 -2222.8664 0 317500 -2222.8686 -2222.8686 -642.12595 37.481086 -1078.8994 -884.95957 -2222.8686 0 317600 -2222.869 -2222.869 12.864588 157.0469 -45.982809 -72.470322 -2222.869 0 317700 -2222.8691 -2222.8691 15.289711 5.8163548 28.058483 11.994295 -2222.8691 0 317796 -2222.8691 -2222.8691 -0.74963033 -1.0569851 -0.39165409 -0.8002518 -2222.8691 0 Loop time of 1.01425 on 1 procs for 310 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 = -2222.86641275 -2222.86913347 -2222.86913347 Force two-norm initial, final = 4.09832 0.00159385 Force max component initial, final = 2.86495 0.00100247 Final line search alpha, max atom move = 1 0.00100247 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63476 | 0.63476 | 0.63476 | 0.0 | 62.58 Neigh | 0.26939 | 0.26939 | 0.26939 | 0.0 | 26.56 Comm | 0.027459 | 0.027459 | 0.027459 | 0.0 | 2.71 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.04 Other | | 0.08221 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59766 ave 59766 max 59766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59766 Ave neighs/atom = 515.224 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 : 317796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317796 -2222.1594 -2222.1594 3691.432 2501.833 -1803.3788 10375.842 -2222.1594 0 317800 -2222.1696 -2222.1696 -9362.232 -14407.913 -15034.204 1355.4208 -2222.1696 0 317900 -2222.1926 -2222.1926 18.963366 41.648295 49.069183 -33.82738 -2222.1926 0 318000 -2222.1928 -2222.1928 -50.923735 -81.811874 -53.826048 -17.133283 -2222.1928 0 318100 -2222.1929 -2222.1929 3.5312876 12.393128 11.003597 -12.802862 -2222.1929 0 318200 -2222.1929 -2222.1929 -0.53450878 -0.72910716 -0.31576855 -0.55865064 -2222.1929 0 318300 -2222.1929 -2222.1929 0.22871311 0.19994654 0.95575462 -0.46956184 -2222.1929 0 318360 -2222.1929 -2222.1929 0.54273122 -0.15985543 1.2720375 0.51601154 -2222.1929 0 Loop time of 1.64441 on 1 procs for 564 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 = -2222.159403 -2222.19286422 -2222.19286422 Force two-norm initial, final = 10.7588 0.00135848 Force max component initial, final = 9.84177 0.00120689 Final line search alpha, max atom move = 1 0.00120689 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.175 | 1.175 | 1.175 | 0.0 | 71.46 Neigh | 0.31027 | 0.31027 | 0.31027 | 0.0 | 18.87 Comm | 0.058292 | 0.058292 | 0.058292 | 0.0 | 3.54 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.04 Other | | 0.1001 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 Neighbor list builds = 218 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318360 -2220.95 -2220.95 6501.4438 1737.6647 -897.09092 18663.758 -2220.95 0 318400 -2221.0411 -2221.0411 -1010.2443 -1395.5514 -1392.6011 -242.5803 -2221.0411 0 318500 -2221.0468 -2221.0468 -8.6895961 685.16906 -391.45937 -319.77849 -2221.0468 0 318600 -2221.0471 -2221.0471 -7.9469149 -11.336716 -15.163917 2.6598886 -2221.0471 0 318700 -2221.0471 -2221.0471 -4.8555761 -6.653233 -6.7008147 -1.2126805 -2221.0471 0 318800 -2221.0471 -2221.0471 2.1833704 8.5537562 2.5832708 -4.5869157 -2221.0471 0 318900 -2221.0471 -2221.0471 0.24941546 0.35856097 0.07561789 0.31406753 -2221.0471 0 319000 -2221.0471 -2221.0471 -0.032081606 -0.012475607 -0.033902224 -0.049866988 -2221.0471 0 319100 -2221.0471 -2221.0471 0.00026489841 -0.00023986125 0.00091608429 0.0001184722 -2221.0471 0 319110 -2221.0471 -2221.0471 -0.016207711 -0.019341148 -0.013331401 -0.015950583 -2221.0471 0 Loop time of 2.14506 on 1 procs for 750 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 = -2220.95004946 -2221.04713801 -2221.04713801 Force two-norm initial, final = 18.6584 2.77056e-05 Force max component initial, final = 17.7067 1.83572e-05 Final line search alpha, max atom move = 1 1.83572e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5093 | 1.5093 | 1.5093 | 0.0 | 70.36 Neigh | 0.34249 | 0.34249 | 0.34249 | 0.0 | 15.97 Comm | 0.12913 | 0.12913 | 0.12913 | 0.0 | 6.02 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.04 Other | | 0.1631 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 232 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319110 -2219.4691 -2219.4691 8218.9237 752.76111 -184.23089 24088.241 -2219.4691 0 319200 -2219.6227 -2219.6227 -71.868703 -78.983221 -461.70421 325.08132 -2219.6227 0 319300 -2219.6237 -2219.6237 15.143007 -35.032409 15.518972 64.942457 -2219.6237 0 319400 -2219.6238 -2219.6238 1.0626465 -59.827128 61.297738 1.717329 -2219.6238 0 319500 -2219.6238 -2219.6238 -3.1195746 -4.5790689 -2.6471862 -2.1324687 -2219.6238 0 319600 -2219.6238 -2219.6238 -0.26724498 -0.31143689 -0.15428515 -0.33601289 -2219.6238 0 319700 -2219.6238 -2219.6238 0.00088001513 0.0059080558 -0.00060786404 -0.0026601464 -2219.6238 0 319800 -2219.6238 -2219.6238 1.7373582e-05 2.3336346e-06 3.8061637e-05 1.1725474e-05 -2219.6238 0 319814 -2219.6238 -2219.6238 2.3313149e-06 -2.5665997e-06 1.1395271e-05 -1.8347265e-06 -2219.6238 0 Loop time of 1.60398 on 1 procs for 704 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 = -2219.46911278 -2219.62377708 -2219.62377708 Force two-norm initial, final = 23.962 1.29823e-08 Force max component initial, final = 22.8613 1.08195e-08 Final line search alpha, max atom move = 1 1.08195e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0875 | 1.0875 | 1.0875 | 0.0 | 67.80 Neigh | 0.29953 | 0.29953 | 0.29953 | 0.0 | 18.67 Comm | 0.059006 | 0.059006 | 0.059006 | 0.0 | 3.68 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.05 Other | | 0.157 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 222 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319814 -2217.928 -2217.928 8923.8969 -130.39841 337.15273 26564.936 -2217.928 0 319900 -2218.1074 -2218.1074 61.942667 -295.18194 313.7583 167.25164 -2218.1074 0 320000 -2218.1094 -2218.1094 -104.54013 -183.19102 -32.990405 -97.438955 -2218.1094 0 320100 -2218.1095 -2218.1095 10.14943 -30.673406 17.857161 43.264537 -2218.1095 0 320200 -2218.1095 -2218.1095 0.002061223 0.73930644 0.5916878 -1.3248106 -2218.1095 0 320300 -2218.1095 -2218.1095 0.16232617 0.051471002 0.2185725 0.216935 -2218.1095 0 320368 -2218.1095 -2218.1095 -0.036834217 -0.016689727 -0.025143758 -0.068669165 -2218.1095 0 Loop time of 1.72852 on 1 procs for 554 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 = -2217.92802972 -2218.10947356 -2218.10947356 Force two-norm initial, final = 26.3939 8.87864e-05 Force max component initial, final = 25.2235 6.51971e-05 Final line search alpha, max atom move = 1 6.51971e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2661 | 1.2661 | 1.2661 | 0.0 | 73.25 Neigh | 0.26226 | 0.26226 | 0.26226 | 0.0 | 15.17 Comm | 0.071244 | 0.071244 | 0.071244 | 0.0 | 4.12 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.04 Other | | 0.1281 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 205 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320368 -2216.4611 -2216.4611 8799.5441 -745.13163 583.83795 26559.926 -2216.4611 0 320400 -2216.6285 -2216.6285 -50.086815 68.635194 90.296957 -309.1926 -2216.6285 0 320500 -2216.638 -2216.638 -311.17423 -705.90995 -97.441551 -130.17118 -2216.638 0 320600 -2216.6385 -2216.6385 97.507093 114.40959 87.139509 90.972178 -2216.6385 0 320700 -2216.6385 -2216.6385 2.796192 1.6310572 2.8827709 3.8747479 -2216.6385 0 320800 -2216.6385 -2216.6385 0.22951929 -5.6240108 12.336327 -6.0237584 -2216.6385 0 320900 -2216.6385 -2216.6385 -0.14730707 0.050994567 0.040880161 -0.53379593 -2216.6385 0 321000 -2216.6385 -2216.6385 -0.019953782 -0.034069229 -0.027098334 0.001306217 -2216.6385 0 321100 -2216.6385 -2216.6385 0.00082209948 0.00086128166 0.00075948503 0.00084553175 -2216.6385 0 321198 -2216.6385 -2216.6385 -9.0370177e-08 -9.2800375e-08 -6.0212063e-08 -1.1809809e-07 -2216.6385 0 Loop time of 1.81169 on 1 procs for 830 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 = -2216.46112256 -2216.63850211 -2216.63850211 Force two-norm initial, final = 26.3798 1.77455e-10 Force max component initial, final = 25.2318 1.12187e-10 Final line search alpha, max atom move = 1 1.12187e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3244 | 1.3244 | 1.3244 | 0.0 | 73.10 Neigh | 0.21435 | 0.21435 | 0.21435 | 0.0 | 11.83 Comm | 0.08831 | 0.08831 | 0.08831 | 0.0 | 4.87 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.05 Other | | 0.1836 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 Neighbor list builds = 197 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 : 321198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321198 -2215.1368 -2215.1368 8181.9368 -1113.9852 686.50237 24973.293 -2215.1368 0 321200 -2215.1479 -2215.1479 855.68165 3567.1677 3262.668 -4262.7908 -2215.1479 0 321300 -2215.2902 -2215.2902 -12.138254 -105.95146 -89.53036 159.06706 -2215.2902 0 321400 -2215.291 -2215.291 6.5860854 4.9555469 -5.3471192 20.149828 -2215.291 0 321500 -2215.291 -2215.291 71.983098 121.00346 29.325108 65.620727 -2215.291 0 321600 -2215.291 -2215.291 -6.0310446 -12.888257 -3.5565285 -1.6483482 -2215.291 0 321700 -2215.291 -2215.291 0.58340418 2.4492777 1.2712907 -1.9703559 -2215.291 0 321800 -2215.291 -2215.291 -0.037719759 -0.0018456668 -0.099502234 -0.011811376 -2215.291 0 321802 -2215.291 -2215.291 0.0098850272 0.0079250892 0.012138721 0.0095912712 -2215.291 0 Loop time of 1.15234 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.13676759 -2215.29098323 -2215.29098323 Force two-norm initial, final = 24.7948 2.13606e-05 Force max component initial, final = 23.737 1.1543e-05 Final line search alpha, max atom move = 1 1.1543e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78855 | 0.78855 | 0.78855 | 0.0 | 68.43 Neigh | 0.21919 | 0.21919 | 0.21919 | 0.0 | 19.02 Comm | 0.046932 | 0.046932 | 0.046932 | 0.0 | 4.07 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.06 Other | | 0.09684 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59753 ave 59753 max 59753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59753 Ave neighs/atom = 515.112 Neighbor list builds = 201 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321802 -2213.9839 -2213.9839 7192.4032 -1347.9633 673.6959 22251.477 -2213.9839 0 321900 -2214.1065 -2214.1065 148.39755 140.50014 188.83436 115.85816 -2214.1065 0 322000 -2214.1069 -2214.1069 -27.704752 8.2757399 -116.025 24.635005 -2214.1069 0 322100 -2214.1069 -2214.1069 -3.144237 42.572179 -85.001464 32.996574 -2214.1069 0 322200 -2214.107 -2214.107 -0.83065933 0.50007175 -2.1542065 -0.83784322 -2214.107 0 322300 -2214.107 -2214.107 1.5942274 2.0982911 1.6988022 0.98558901 -2214.107 0 322400 -2214.107 -2214.107 0.10582535 0.29500392 -0.1088101 0.13128223 -2214.107 0 322500 -2214.107 -2214.107 0.037618478 -0.046112486 0.15346309 0.0055048347 -2214.107 0 322600 -2214.107 -2214.107 -0.0012874846 -0.0033785179 0.0014060797 -0.0018900155 -2214.107 0 322604 -2214.107 -2214.107 -0.0058829321 -0.013478197 0.0033138066 -0.0074844063 -2214.107 0 Loop time of 1.97078 on 1 procs for 802 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 = -2213.98385961 -2214.10695247 -2214.10695247 Force two-norm initial, final = 22.102 1.50481e-05 Force max component initial, final = 21.1607 1.28244e-05 Final line search alpha, max atom move = 1 1.28244e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4004 | 1.4004 | 1.4004 | 0.0 | 71.06 Neigh | 0.32823 | 0.32823 | 0.32823 | 0.0 | 16.65 Comm | 0.088625 | 0.088625 | 0.088625 | 0.0 | 4.50 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.05 Other | | 0.1524 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59697 ave 59697 max 59697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59697 Ave neighs/atom = 514.629 Neighbor list builds = 212 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322604 -2213.0115 -2213.0115 6027.1558 -1455.8415 574.30198 18963.007 -2213.0115 0 322700 -2213.1018 -2213.1018 -192.41223 -456.4364 -330.73499 209.93471 -2213.1018 0 322800 -2213.102 -2213.102 57.067971 52.57283 66.442347 52.188735 -2213.102 0 322900 -2213.102 -2213.102 1.5889766 0.56588753 2.1370601 2.0639821 -2213.102 0 323000 -2213.102 -2213.102 0.48892217 -1.0341572 3.0625839 -0.56166027 -2213.102 0 323100 -2213.102 -2213.102 0.16886054 0.079993982 0.27707401 0.14951362 -2213.102 0 323200 -2213.102 -2213.102 0.097857864 0.14252507 0.042544468 0.10850405 -2213.102 0 323241 -2213.102 -2213.102 -0.13879723 -0.10739623 -0.12293654 -0.18605892 -2213.102 0 Loop time of 2.20122 on 1 procs for 637 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 = -2213.01149466 -2213.1020453 -2213.1020453 Force two-norm initial, final = 18.8559 0.000262557 Force max component initial, final = 18.0419 0.000177019 Final line search alpha, max atom move = 1 0.000177019 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5544 | 1.5544 | 1.5544 | 0.0 | 70.62 Neigh | 0.34825 | 0.34825 | 0.34825 | 0.0 | 15.82 Comm | 0.09981 | 0.09981 | 0.09981 | 0.0 | 4.53 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.03 Other | | 0.1979 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 222 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323241 -2212.2144 -2212.2144 4958.4774 -1310.6023 483.95965 15702.075 -2212.2144 0 323300 -2212.2753 -2212.2753 89.293238 57.429399 240.22083 -29.770509 -2212.2753 0 323400 -2212.2769 -2212.2769 2.3168587 27.57852 5.5249226 -26.152867 -2212.2769 0 323500 -2212.277 -2212.277 -11.319033 -8.0734256 -4.1213295 -21.762344 -2212.277 0 323600 -2212.277 -2212.277 3.1709508 15.131916 -2.1147712 -3.5042926 -2212.277 0 323700 -2212.277 -2212.277 -0.31787692 -0.026827542 -1.3397352 0.41293202 -2212.277 0 Loop time of 1.25017 on 1 procs for 459 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 = -2212.21444266 -2212.27698101 -2212.27698101 Force two-norm initial, final = 15.6138 0.00138087 Force max component initial, final = 14.9454 0.00127556 Final line search alpha, max atom move = 1 0.00127556 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8179 | 0.8179 | 0.8179 | 0.0 | 65.42 Neigh | 0.28699 | 0.28699 | 0.28699 | 0.0 | 22.96 Comm | 0.059955 | 0.059955 | 0.059955 | 0.0 | 4.80 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.04 Other | | 0.08468 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 212 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323700 -2211.5884 -2211.5884 3879.5796 -1141.409 439.33766 12340.81 -2211.5884 0 323800 -2211.6276 -2211.6276 -170.19078 -160.56791 448.50318 -798.50761 -2211.6276 0 323900 -2211.6278 -2211.6278 -5.9348729 18.986433 -33.078364 -3.7126877 -2211.6278 0 324000 -2211.6278 -2211.6278 -17.773525 -18.265143 -12.866302 -22.189131 -2211.6278 0 324100 -2211.6278 -2211.6278 -0.9754317 -0.91854071 -0.6237841 -1.3839703 -2211.6278 0 324200 -2211.6278 -2211.6278 0.010586147 -0.018909538 -0.010293409 0.060961388 -2211.6278 0 324300 -2211.6278 -2211.6278 -0.00038995215 -0.0010860519 -0.0026864863 0.0026026817 -2211.6278 0 324400 -2211.6278 -2211.6278 -0.00014516251 -8.553061e-05 -7.4212766e-05 -0.00027574415 -2211.6278 0 324500 -2211.6278 -2211.6278 -2.4447609e-07 -4.4534963e-06 2.1643859e-06 1.5556821e-06 -2211.6278 0 324505 -2211.6278 -2211.6278 -5.7296576e-07 -5.4298471e-07 -8.6793425e-07 -3.0797832e-07 -2211.6278 0 Loop time of 1.70986 on 1 procs for 805 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 = -2211.58844492 -2211.62777191 -2211.62777191 Force two-norm initial, final = 12.2822 1.20633e-09 Force max component initial, final = 11.7501 8.26593e-10 Final line search alpha, max atom move = 1 8.26593e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1751 | 1.1751 | 1.1751 | 0.0 | 68.72 Neigh | 0.27617 | 0.27617 | 0.27617 | 0.0 | 16.15 Comm | 0.063145 | 0.063145 | 0.063145 | 0.0 | 3.69 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.06 Other | | 0.1942 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 194 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324505 -2211.1277 -2211.1277 2846.5884 -868.10605 297.83166 9110.0397 -2211.1277 0 324600 -2211.1492 -2211.1492 -665.70564 -1152.8293 -1129.947 285.65944 -2211.1492 0 324700 -2211.1494 -2211.1494 -16.18449 -19.006172 -25.155436 -4.3918621 -2211.1494 0 324800 -2211.1494 -2211.1494 -0.25024406 0.68756668 0.30230383 -1.7406027 -2211.1494 0 324900 -2211.1494 -2211.1494 0.97713784 0.72924558 2.1471237 0.055044284 -2211.1494 0 325000 -2211.1494 -2211.1494 -0.010805684 -0.16332445 -0.021977315 0.15288471 -2211.1494 0 325100 -2211.1494 -2211.1494 -0.020669742 -0.01757599 -0.044478067 4.4829179e-05 -2211.1494 0 325200 -2211.1494 -2211.1494 -0.00077283068 0.00089986169 -0.0015491533 -0.0016692005 -2211.1494 0 325300 -2211.1494 -2211.1494 -2.7812275e-07 -2.0250077e-07 -3.1103849e-07 -3.2082899e-07 -2211.1494 0 325400 -2211.1494 -2211.1494 2.0009099e-07 9.7737879e-08 2.9443768e-07 2.080974e-07 -2211.1494 0 325413 -2211.1494 -2211.1494 -1.6969031e-08 -2.4843716e-08 -7.4511565e-08 4.8448188e-08 -2211.1494 0 Loop time of 2.50319 on 1 procs for 908 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 = -2211.1276774 -2211.14941329 -2211.14941329 Force two-norm initial, final = 9.0657 9.62077e-11 Force max component initial, final = 8.67636 7.09778e-11 Final line search alpha, max atom move = 1 7.09778e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8607 | 1.8607 | 1.8607 | 0.0 | 74.33 Neigh | 0.28274 | 0.28274 | 0.28274 | 0.0 | 11.30 Comm | 0.10853 | 0.10853 | 0.10853 | 0.0 | 4.34 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.04 Other | | 0.25 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59656 ave 59656 max 59656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59656 Ave neighs/atom = 514.276 Neighbor list builds = 136 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325413 -2210.8268 -2210.8268 1863.6861 -591.46973 193.50273 5989.0253 -2210.8268 0 325500 -2210.8363 -2210.8363 15.76191 92.974063 -6.6922834 -38.99605 -2210.8363 0 325600 -2210.8363 -2210.8363 21.1 15.586256 -15.635498 63.349242 -2210.8363 0 325700 -2210.8364 -2210.8364 0.0013391907 0.63629292 0.21363184 -0.84590719 -2210.8364 0 325800 -2210.8364 -2210.8364 0.18878815 0.029700181 0.83565406 -0.2989898 -2210.8364 0 325838 -2210.8364 -2210.8364 0.10892875 -0.1472224 0.10909631 0.36491235 -2210.8364 0 Loop time of 1.33033 on 1 procs for 425 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 = -2210.82682538 -2210.83636007 -2210.83636007 Force two-norm initial, final = 5.95924 0.000414905 Force max component initial, final = 5.70511 0.000347614 Final line search alpha, max atom move = 1 0.000347614 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81484 | 0.81484 | 0.81484 | 0.0 | 61.25 Neigh | 0.37861 | 0.37861 | 0.37861 | 0.0 | 28.46 Comm | 0.051059 | 0.051059 | 0.051059 | 0.0 | 3.84 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.04 Other | | 0.08521 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 174 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325838 -2210.6829 -2210.6829 869.70931 -291.79602 87.822477 2813.1015 -2210.6829 0 325900 -2210.6852 -2210.6852 0.49180544 33.457227 5.4496819 -37.431493 -2210.6852 0 326000 -2210.6853 -2210.6853 -13.094645 -7.5182299 -24.474569 -7.2911357 -2210.6853 0 326100 -2210.6853 -2210.6853 -5.2676462 2.847221 -0.5543992 -18.09576 -2210.6853 0 326200 -2210.6853 -2210.6853 -0.018374339 0.32735211 4.312743 -4.6952181 -2210.6853 0 326300 -2210.6853 -2210.6853 -0.0048341325 -0.0034317019 -0.02086008 0.0097893846 -2210.6853 0 326400 -2210.6853 -2210.6853 0.00010413113 2.7459181e-05 0.00012972686 0.00015520734 -2210.6853 0 326485 -2210.6853 -2210.6853 6.9429135e-06 -4.3478741e-05 1.7720407e-05 4.6587074e-05 -2210.6853 0 Loop time of 1.24203 on 1 procs for 647 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 = -2210.68289773 -2210.68526217 -2210.68526217 Force two-norm initial, final = 2.81172 6.31651e-08 Force max component initial, final = 2.68012 4.43848e-08 Final line search alpha, max atom move = 1 4.43848e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90772 | 0.90772 | 0.90772 | 0.0 | 73.08 Neigh | 0.12942 | 0.12942 | 0.12942 | 0.0 | 10.42 Comm | 0.059533 | 0.059533 | 0.059533 | 0.0 | 4.79 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.05 Other | | 0.1445 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 126 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326485 -2210.6936 -2210.6936 2.2956755 97.81828 10.511608 -101.44286 -2210.6936 0 326500 -2210.6938 -2210.6938 3.100202 87.566495 -68.649262 -9.6166266 -2210.6938 0 326600 -2210.6938 -2210.6938 -12.175373 5.8124153 -13.973249 -28.365284 -2210.6938 0 326700 -2210.6938 -2210.6938 -7.1120358 -6.9345754 -9.3969588 -5.0045731 -2210.6938 0 326776 -2210.6938 -2210.6938 -0.18308678 -0.099823836 0.0011030365 -0.45053955 -2210.6938 0 Loop time of 0.538405 on 1 procs for 291 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 = -2210.69359889 -2210.69379494 -2210.69379494 Force two-norm initial, final = 0.262991 0.000483212 Force max component initial, final = 0.0966538 0.000429271 Final line search alpha, max atom move = 1 0.000429271 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35563 | 0.35563 | 0.35563 | 0.0 | 66.05 Neigh | 0.11661 | 0.11661 | 0.11661 | 0.0 | 21.66 Comm | 0.022544 | 0.022544 | 0.022544 | 0.0 | 4.19 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.05 Other | | 0.04326 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59628 ave 59628 max 59628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59628 Ave neighs/atom = 514.034 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 : 326776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326776 -2210.8592 -2210.8592 -926.1413 339.21535 -71.897953 -3045.7413 -2210.8592 0 326800 -2210.8617 -2210.8617 -77.256067 -120.92823 -104.17424 -6.6657325 -2210.8617 0 326900 -2210.862 -2210.862 17.037177 33.021856 -7.3150662 25.404741 -2210.862 0 327000 -2210.862 -2210.862 -9.2279482 -20.645367 -16.044684 9.0062067 -2210.862 0 327100 -2210.862 -2210.862 -0.76673602 -0.34197328 0.28583626 -2.244071 -2210.862 0 327200 -2210.862 -2210.862 0.038857933 -0.80282353 0.9990534 -0.079656078 -2210.862 0 327300 -2210.862 -2210.862 0.086274019 -0.023532364 0.18450934 0.097845086 -2210.862 0 327400 -2210.862 -2210.862 -0.067802153 -0.11383335 0.011991835 -0.10156494 -2210.862 0 327500 -2210.862 -2210.862 0.00064084171 0.0021321795 0.00038754823 -0.00059720265 -2210.862 0 327600 -2210.862 -2210.862 -2.424574e-06 1.4919865e-05 -1.4434107e-05 -7.7594801e-06 -2210.862 0 327700 -2210.862 -2210.862 -4.9339907e-08 -1.18611e-08 2.7786043e-08 -1.6394466e-07 -2210.862 0 327800 -2210.862 -2210.862 8.7182845e-08 -1.7847357e-07 3.6587611e-07 7.4145992e-08 -2210.862 0 327841 -2210.862 -2210.862 -3.5055873e-08 4.9811718e-09 -5.3610334e-08 -5.6538456e-08 -2210.862 0 Loop time of 2.13807 on 1 procs for 1065 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 = -2210.85921702 -2210.8619754 -2210.8619754 Force two-norm initial, final = 3.04015 1.02383e-10 Force max component initial, final = 2.90195 5.38693e-11 Final line search alpha, max atom move = 1 5.38693e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.644 | 1.644 | 1.644 | 0.0 | 76.89 Neigh | 0.22847 | 0.22847 | 0.22847 | 0.0 | 10.69 Comm | 0.067756 | 0.067756 | 0.067756 | 0.0 | 3.17 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.05 Other | | 0.1965 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 152 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327841 -2211.1816 -2211.1816 -1798.645 647.25599 -161.45983 -5881.7312 -2211.1816 0 327900 -2211.1913 -2211.1913 -7.9115956 308.23504 -91.566695 -240.40313 -2211.1913 0 328000 -2211.1916 -2211.1916 -21.254759 -34.431579 -13.632146 -15.700552 -2211.1916 0 328100 -2211.1916 -2211.1916 6.9379446 15.658805 23.825597 -18.670568 -2211.1916 0 328200 -2211.1916 -2211.1916 -2.9821557 -4.9890374 -0.32209767 -3.6353319 -2211.1916 0 328300 -2211.1916 -2211.1916 0.13077621 0.12142613 0.097638885 0.17326363 -2211.1916 0 328384 -2211.1916 -2211.1916 0.010973805 -0.0099958897 0.029338692 0.013578613 -2211.1916 0 Loop time of 1.24895 on 1 procs for 543 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 = -2211.18159877 -2211.19159587 -2211.19159587 Force two-norm initial, final = 5.86058 5.46833e-05 Force max component initial, final = 5.60364 2.7948e-05 Final line search alpha, max atom move = 1 2.7948e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84745 | 0.84745 | 0.84745 | 0.0 | 67.85 Neigh | 0.22591 | 0.22591 | 0.22591 | 0.0 | 18.09 Comm | 0.057781 | 0.057781 | 0.057781 | 0.0 | 4.63 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.05 Other | | 0.1171 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59671 ave 59671 max 59671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59671 Ave neighs/atom = 514.405 Neighbor list builds = 182 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328384 -2211.6646 -2211.6646 -2734.9051 761.9893 -285.51295 -8681.1916 -2211.6646 0 328400 -2211.6829 -2211.6829 -732.92848 -2129.4446 -248.98815 179.64729 -2211.6829 0 328500 -2211.6864 -2211.6864 -372.05955 79.325005 -821.76824 -373.73541 -2211.6864 0 328600 -2211.6865 -2211.6865 2.4618971 3.4359391 1.9163253 2.0334269 -2211.6865 0 328700 -2211.6865 -2211.6865 -5.8150436 -22.304521 -5.0958045 9.9551948 -2211.6865 0 328800 -2211.6865 -2211.6865 4.3447312 -2.3157057 7.9455992 7.4042999 -2211.6865 0 328900 -2211.6865 -2211.6865 1.205146 1.9826384 0.79466043 0.83813922 -2211.6865 0 329000 -2211.6865 -2211.6865 -0.14861322 -0.26206541 -0.26641206 0.082637806 -2211.6865 0 329100 -2211.6865 -2211.6865 0.042747644 0.20271901 0.17169414 -0.24617022 -2211.6865 0 329200 -2211.6865 -2211.6865 -0.026968162 -0.030472653 -0.027686564 -0.022745268 -2211.6865 0 329300 -2211.6865 -2211.6865 -0.0022286469 0.0033253549 -0.02148997 0.011478674 -2211.6865 0 329319 -2211.6865 -2211.6865 0.0012101798 0.015219255 -0.0026023176 -0.0089863978 -2211.6865 0 Loop time of 2.19931 on 1 procs for 935 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 = -2211.66455898 -2211.68650486 -2211.68650486 Force two-norm initial, final = 8.63079 1.89679e-05 Force max component initial, final = 8.26957 1.44943e-05 Final line search alpha, max atom move = 1 1.44943e-05 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6395 | 1.6395 | 1.6395 | 0.0 | 74.55 Neigh | 0.23804 | 0.23804 | 0.23804 | 0.0 | 10.82 Comm | 0.083648 | 0.083648 | 0.083648 | 0.0 | 3.80 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.05 Other | | 0.2368 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 222 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329319 -2212.3136 -2212.3136 -3624.5951 936.33503 -413.39436 -11396.726 -2212.3136 0 329400 -2212.3513 -2212.3513 -407.77195 133.03405 -538.44603 -817.90388 -2212.3513 0 329500 -2212.352 -2212.352 -10.801997 -26.256537 -6.6234294 0.47397576 -2212.352 0 329600 -2212.352 -2212.352 -3.740076 4.6896304 -8.8659347 -7.0439238 -2212.352 0 329700 -2212.3521 -2212.3521 -7.7196892 -47.586958 73.530644 -49.102754 -2212.3521 0 329800 -2212.3521 -2212.3521 -1.6726045 -4.9665791 1.0876151 -1.1388494 -2212.3521 0 329900 -2212.3521 -2212.3521 0.72191857 1.6007938 -0.29211952 0.8570814 -2212.3521 0 330000 -2212.3521 -2212.3521 0.072615973 -0.28366098 0.044201421 0.45730747 -2212.3521 0 330100 -2212.3521 -2212.3521 -0.41345959 -0.39869717 -0.37660245 -0.46507916 -2212.3521 0 330200 -2212.3521 -2212.3521 -0.0097293259 -0.015165431 -0.0034064312 -0.010616116 -2212.3521 0 330279 -2212.3521 -2212.3521 -6.2513878e-06 -6.302184e-05 4.3574791e-05 6.9288569e-07 -2212.3521 0 Loop time of 2.30557 on 1 procs for 960 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 = -2212.31357222 -2212.35205564 -2212.35205564 Force two-norm initial, final = 11.3274 8.69402e-08 Force max component initial, final = 10.854 6.0002e-08 Final line search alpha, max atom move = 1 6.0002e-08 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6138 | 1.6138 | 1.6138 | 0.0 | 70.00 Neigh | 0.36376 | 0.36376 | 0.36376 | 0.0 | 15.78 Comm | 0.085722 | 0.085722 | 0.085722 | 0.0 | 3.72 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.04 Other | | 0.241 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59715 ave 59715 max 59715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59715 Ave neighs/atom = 514.784 Neighbor list builds = 248 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330279 -2213.1341 -2213.1341 -4445.0746 1114.5054 -464.37999 -13985.349 -2213.1341 0 330300 -2213.185 -2213.185 -3397.8433 -1614.7719 -3108.7445 -5470.0135 -2213.185 0 330400 -2213.1934 -2213.1934 23.041016 -35.884503 83.528055 21.479496 -2213.1934 0 330500 -2213.1935 -2213.1935 -5.2368954 -4.2502706 -6.3246472 -5.1357682 -2213.1935 0 330600 -2213.1935 -2213.1935 0.64383972 -1.3431188 0.90583516 2.3688028 -2213.1935 0 330700 -2213.1935 -2213.1935 -0.5136998 3.7592614 -11.163242 5.8628808 -2213.1935 0 330800 -2213.1935 -2213.1935 0.45326307 0.083215285 0.34726667 0.92930724 -2213.1935 0 330900 -2213.1935 -2213.1935 0.038191388 0.026662435 0.070596925 0.017314804 -2213.1935 0 331000 -2213.1935 -2213.1935 0.071947305 0.35915678 -0.08040936 -0.062905504 -2213.1935 0 331100 -2213.1935 -2213.1935 0.00090277832 0.0014372225 -0.015991874 0.017262986 -2213.1935 0 331200 -2213.1935 -2213.1935 4.4234143e-06 3.5510424e-06 2.7286795e-05 -1.7567594e-05 -2213.1935 0 331300 -2213.1935 -2213.1935 6.6382762e-07 -2.0598972e-06 6.8415846e-07 3.3672216e-06 -2213.1935 0 331352 -2213.1935 -2213.1935 -4.4236073e-08 -3.36565e-07 -4.5962731e-08 2.4981952e-07 -2213.1935 0 Loop time of 2.72964 on 1 procs for 1073 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 = -2213.13413547 -2213.19353251 -2213.19353251 Force two-norm initial, final = 13.901 4.49653e-10 Force max component initial, final = 13.3156 3.20322e-10 Final line search alpha, max atom move = 1 3.20322e-10 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.102 | 2.102 | 2.102 | 0.0 | 77.01 Neigh | 0.26491 | 0.26491 | 0.26491 | 0.0 | 9.71 Comm | 0.075948 | 0.075948 | 0.075948 | 0.0 | 2.78 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.05 Other | | 0.2852 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 Neighbor list builds = 198 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331352 -2214.1309 -2214.1309 -5326.9453 1121.5895 -577.81785 -16524.608 -2214.1309 0 331400 -2214.2119 -2214.2119 -1998.1254 -423.0443 -2516.9541 -3054.3777 -2214.2119 0 331500 -2214.2149 -2214.2149 -85.510842 -297.02413 -43.889345 84.380947 -2214.2149 0 331600 -2214.215 -2214.215 26.469116 1.754252 39.994689 37.658407 -2214.215 0 331700 -2214.215 -2214.215 25.795516 6.4597093 51.489438 19.4374 -2214.215 0 331800 -2214.215 -2214.215 -0.4175436 -0.32411013 3.362899 -4.2914197 -2214.215 0 331900 -2214.215 -2214.215 -1.869749 -3.5383319 -1.3011627 -0.76975233 -2214.215 0 332000 -2214.215 -2214.215 0.00074205703 0.098247111 -0.030787531 -0.065233409 -2214.215 0 332100 -2214.215 -2214.215 0.0030412399 0.010792898 -0.0028503309 0.0011811532 -2214.215 0 332200 -2214.215 -2214.215 -0.0022389543 -0.0032957991 -0.0028712754 -0.00054978856 -2214.215 0 332300 -2214.215 -2214.215 -1.9110024e-05 6.6347242e-05 -0.00012984491 6.1675989e-06 -2214.215 0 332400 -2214.215 -2214.215 -3.3686309e-06 3.5687661e-05 -3.8585067e-05 -7.2084867e-06 -2214.215 0 332471 -2214.215 -2214.215 4.689856e-08 8.4858023e-07 -5.2603828e-07 -1.8184627e-07 -2214.215 0 Loop time of 2.63482 on 1 procs for 1119 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 = -2214.13086334 -2214.21504674 -2214.21504674 Force two-norm initial, final = 16.4134 9.80923e-10 Force max component initial, final = 15.7277 8.0728e-10 Final line search alpha, max atom move = 1 8.0728e-10 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9036 | 1.9036 | 1.9036 | 0.0 | 72.25 Neigh | 0.35826 | 0.35826 | 0.35826 | 0.0 | 13.60 Comm | 0.11221 | 0.11221 | 0.11221 | 0.0 | 4.26 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.01 Modify | 0.0012698 | 0.0012698 | 0.0012698 | 0.0 | 0.05 Other | | 0.2592 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 258 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332471 -2215.3027 -2215.3027 -6145.3736 1013.8088 -594.39602 -18855.533 -2215.3027 0 332500 -2215.4044 -2215.4044 863.96242 5554.2082 -2103.3701 -858.95081 -2215.4044 0 332600 -2215.4141 -2215.4141 -54.350088 -427.75271 186.37226 78.330185 -2215.4141 0 332700 -2215.4143 -2215.4143 -6.77819 -0.20577195 -3.3217006 -16.807097 -2215.4143 0 332800 -2215.4144 -2215.4144 28.080539 34.018686 9.7391453 40.483784 -2215.4144 0 332900 -2215.4144 -2215.4144 -0.38033665 -1.1153919 -0.02123388 -0.0043841331 -2215.4144 0 332986 -2215.4144 -2215.4144 0.024613691 0.0081738075 0.04341893 0.022248337 -2215.4144 0 Loop time of 1.89482 on 1 procs for 515 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 = -2215.30267381 -2215.414367 -2215.414367 Force two-norm initial, final = 18.7127 5.22136e-05 Force max component initial, final = 17.9388 4.12907e-05 Final line search alpha, max atom move = 1 4.12907e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0341 | 1.0341 | 1.0341 | 0.0 | 54.57 Neigh | 0.62945 | 0.62945 | 0.62945 | 0.0 | 33.22 Comm | 0.10127 | 0.10127 | 0.10127 | 0.0 | 5.34 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.03 Other | | 0.1292 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 Neighbor list builds = 250 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332986 -2216.6374 -2216.6374 -6713.4723 929.30249 -531.31815 -20538.401 -2216.6374 0 333000 -2216.7467 -2216.7467 -91.574486 3919.6147 -1980.6832 -2213.6549 -2216.7467 0 333100 -2216.7735 -2216.7735 -198.61487 -208.21083 -535.57334 147.93957 -2216.7735 0 333200 -2216.774 -2216.774 -26.018325 39.457656 -17.183217 -100.32941 -2216.774 0 333300 -2216.774 -2216.774 -29.057041 -56.085407 -46.868017 15.782299 -2216.774 0 333400 -2216.774 -2216.774 -18.407556 -34.256529 -46.629824 25.663685 -2216.774 0 333500 -2216.774 -2216.774 -0.085873388 0.31339235 -1.3227761 0.75176363 -2216.774 0 333600 -2216.774 -2216.774 -0.03149333 -0.039394334 -0.019560002 -0.035525654 -2216.774 0 333700 -2216.774 -2216.774 0.0018978261 0.0029891706 0.00065947738 0.0020448304 -2216.774 0 333710 -2216.774 -2216.774 -0.0062316152 -0.002884654 -0.0064088573 -0.0094013344 -2216.774 0 Loop time of 1.70934 on 1 procs for 724 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 = -2216.63738962 -2216.77403851 -2216.77403851 Force two-norm initial, final = 20.3923 1.51944e-05 Force max component initial, final = 19.5306 8.94034e-06 Final line search alpha, max atom move = 1 8.94034e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1449 | 1.1449 | 1.1449 | 0.0 | 66.98 Neigh | 0.35045 | 0.35045 | 0.35045 | 0.0 | 20.50 Comm | 0.076336 | 0.076336 | 0.076336 | 0.0 | 4.47 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.05 Other | | 0.1367 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 252 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333710 -2218.0959 -2218.0959 -7196.7215 548.10348 -452.5976 -21685.67 -2218.0959 0 333800 -2218.2494 -2218.2494 153.18046 -104.80581 420.90574 143.44146 -2218.2494 0 333900 -2218.2506 -2218.2506 4.1675569 2.0724736 -71.377903 81.8081 -2218.2506 0 334000 -2218.2506 -2218.2506 -16.878449 -20.59362 -9.0696572 -20.972071 -2218.2506 0 334100 -2218.2506 -2218.2506 -5.3367407 -8.2995863 -2.6848085 -5.0258274 -2218.2506 0 334200 -2218.2506 -2218.2506 0.099592273 -1.5777252 1.5941339 0.28236804 -2218.2506 0 334300 -2218.2506 -2218.2506 -0.12626265 0.28543733 -0.75118716 0.086961888 -2218.2506 0 334400 -2218.2506 -2218.2506 -0.12820483 -0.22399331 0.14027046 -0.30089166 -2218.2506 0 334500 -2218.2506 -2218.2506 -0.057687508 -0.068461535 -0.096210382 -0.008390608 -2218.2506 0 334600 -2218.2506 -2218.2506 -0.00078295029 -0.0013162281 4.4524628e-05 -0.0010771474 -2218.2506 0 334634 -2218.2506 -2218.2506 -0.00019251778 -0.00038311284 6.4004003e-06 -0.00020084089 -2218.2506 0 Loop time of 2.00021 on 1 procs for 924 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 = -2218.09586703 -2218.25059813 -2218.25059813 Force two-norm initial, final = 21.5243 4.12836e-07 Force max component initial, final = 20.6111 3.63897e-07 Final line search alpha, max atom move = 1 3.63897e-07 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3584 | 1.3584 | 1.3584 | 0.0 | 67.91 Neigh | 0.39963 | 0.39963 | 0.39963 | 0.0 | 19.98 Comm | 0.073309 | 0.073309 | 0.073309 | 0.0 | 3.67 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.05 Other | | 0.1676 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 270 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334634 -2219.6026 -2219.6026 -7273.0222 24.822681 -216.76608 -21627.123 -2219.6026 0 334700 -2219.7539 -2219.7539 277.75789 218.09542 309.09767 306.08058 -2219.7539 0 334800 -2219.7588 -2219.7588 -16.549989 -24.803304 -14.738826 -10.107837 -2219.7588 0 334900 -2219.7589 -2219.7589 -11.484632 -2.4379267 -40.545581 8.5296125 -2219.7589 0 335000 -2219.7589 -2219.7589 -11.486591 -10.533203 -20.000015 -3.9265557 -2219.7589 0 335100 -2219.7589 -2219.7589 -0.24347357 -0.32454162 0.11083408 -0.51671316 -2219.7589 0 335200 -2219.7589 -2219.7589 -0.47948642 -0.71227317 -0.48874944 -0.23743666 -2219.7589 0 335300 -2219.7589 -2219.7589 -0.43059748 -0.46056997 -0.47917314 -0.35204933 -2219.7589 0 335400 -2219.7589 -2219.7589 0.091160529 -0.053600836 0.25517089 0.071911529 -2219.7589 0 335500 -2219.7589 -2219.7589 0.0030953067 -0.0082650999 0.0046920621 0.012858958 -2219.7589 0 335600 -2219.7589 -2219.7589 0.018087146 -0.031333316 -0.017562795 0.10315755 -2219.7589 0 335700 -2219.7589 -2219.7589 0.014009329 0.05733001 -0.032421329 0.017119307 -2219.7589 0 335737 -2219.7589 -2219.7589 -0.00037243916 0.016375935 -0.018155886 0.00066263381 -2219.7589 0 Loop time of 2.88149 on 1 procs for 1103 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 = -2219.60258365 -2219.75891303 -2219.75891303 Force two-norm initial, final = 21.4691 2.33005e-05 Force max component initial, final = 20.5446 1.72392e-05 Final line search alpha, max atom move = 1 1.72392e-05 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1775 | 2.1775 | 2.1775 | 0.0 | 75.57 Neigh | 0.3124 | 0.3124 | 0.3124 | 0.0 | 10.84 Comm | 0.10097 | 0.10097 | 0.10097 | 0.0 | 3.50 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Modify | 0.0014 | 0.0014 | 0.0014 | 0.0 | 0.05 Other | | 0.2889 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 246 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335737 -2221.0274 -2221.0274 -6769.5288 -705.82934 210.31757 -19813.075 -2221.0274 0 335800 -2221.1548 -2221.1548 345.98549 169.94996 427.16908 440.83745 -2221.1548 0 335900 -2221.1589 -2221.1589 -296.75619 -418.41407 -123.41201 -348.44248 -2221.1589 0 336000 -2221.1594 -2221.1594 -62.955308 3.2320166 -112.97514 -79.122797 -2221.1594 0 336100 -2221.1594 -2221.1594 -3.1472385 20.064251 -24.999231 -4.5067351 -2221.1594 0 336200 -2221.1594 -2221.1594 0.12998466 0.41749142 0.16960395 -0.19714139 -2221.1594 0 336300 -2221.1594 -2221.1594 0.039229234 0.045693131 0.083364657 -0.011370085 -2221.1594 0 336400 -2221.1594 -2221.1594 0.00037995497 0.0018029056 -0.0011291219 0.00046608123 -2221.1594 0 336500 -2221.1594 -2221.1594 -2.6765849e-06 -1.1579594e-06 -2.3424912e-06 -4.5293039e-06 -2221.1594 0 336564 -2221.1594 -2221.1594 9.4508375e-09 1.4953424e-08 -1.3421188e-07 1.4761097e-07 -2221.1594 0 Loop time of 1.71136 on 1 procs for 827 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 = -2221.02736913 -2221.15940379 -2221.15940379 Force two-norm initial, final = 19.691 4.83047e-10 Force max component initial, final = 18.8117 1.40162e-10 Final line search alpha, max atom move = 1 1.40162e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2092 | 1.2092 | 1.2092 | 0.0 | 70.65 Neigh | 0.27591 | 0.27591 | 0.27591 | 0.0 | 16.12 Comm | 0.088464 | 0.088464 | 0.088464 | 0.0 | 5.17 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.05 Other | | 0.1368 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59846 ave 59846 max 59846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59846 Ave neighs/atom = 515.914 Neighbor list builds = 272 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336564 -2222.181 -2222.181 -5396.6351 -1541.1175 890.06294 -15538.851 -2222.181 0 336600 -2222.257 -2222.257 -3120.8254 -3071.1435 -2520.7029 -3770.6299 -2222.257 0 336700 -2222.2624 -2222.2624 22.585792 40.596517 26.510473 0.65038516 -2222.2624 0 336800 -2222.2625 -2222.2625 26.947028 10.618907 73.707809 -3.4856314 -2222.2625 0 336900 -2222.2625 -2222.2625 1.1122822 -11.583407 5.0389758 9.8812774 -2222.2625 0 337000 -2222.2625 -2222.2625 -2.1693025 -0.02857872 -2.1413514 -4.3379775 -2222.2625 0 337100 -2222.2625 -2222.2625 -0.5190293 -1.2307862 -0.8729695 0.54666779 -2222.2625 0 337200 -2222.2625 -2222.2625 0.47821496 0.56005522 0.54903842 0.32555123 -2222.2625 0 337300 -2222.2625 -2222.2625 0.10404378 -0.082817617 -0.022773728 0.41772269 -2222.2625 0 337306 -2222.2625 -2222.2625 0.050511577 0.040507839 -0.010825397 0.12185229 -2222.2625 0 Loop time of 2.12566 on 1 procs for 742 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 = -2222.18099809 -2222.26247859 -2222.26247859 Force two-norm initial, final = 15.5432 0.000230695 Force max component initial, final = 14.7468 0.00011565 Final line search alpha, max atom move = 1 0.00011565 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.416 | 1.416 | 1.416 | 0.0 | 66.61 Neigh | 0.4217 | 0.4217 | 0.4217 | 0.0 | 19.84 Comm | 0.092824 | 0.092824 | 0.092824 | 0.0 | 4.37 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.04 Other | | 0.194 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59882 ave 59882 max 59882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59882 Ave neighs/atom = 516.224 Neighbor list builds = 213 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 : 337306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337306 -2222.8541 -2222.8541 -3160.9876 -2412.1505 1713.9677 -8784.78 -2222.8541 0 337400 -2222.8807 -2222.8807 -180.90575 -14.01801 -490.1434 -38.555838 -2222.8807 0 337500 -2222.8809 -2222.8809 2.5696576 5.5269796 -16.03382 18.215814 -2222.8809 0 337600 -2222.8809 -2222.8809 -21.635568 -39.462055 -11.609691 -13.834957 -2222.8809 0 337700 -2222.8809 -2222.8809 -15.342646 -0.32187834 -11.697423 -34.008637 -2222.8809 0 337800 -2222.8809 -2222.8809 -2.6320492 -2.7902244 -1.1421393 -3.963784 -2222.8809 0 337900 -2222.8809 -2222.8809 -1.7109497 -1.0689404 -2.4098028 -1.6541059 -2222.8809 0 338000 -2222.8809 -2222.8809 -0.64606286 0.13416422 -0.82598412 -1.2463687 -2222.8809 0 338100 -2222.8809 -2222.8809 0.037332421 -0.074807726 0.031935863 0.15486913 -2222.8809 0 338200 -2222.8809 -2222.8809 0.006998434 0.0049231363 0.0092144144 0.0068577512 -2222.8809 0 338233 -2222.8809 -2222.8809 -0.00036608677 -0.00052115792 -0.00070200156 0.00012489916 -2222.8809 0 Loop time of 1.63511 on 1 procs for 927 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 = -2222.85408947 -2222.88094707 -2222.88094707 Force two-norm initial, final = 9.19965 1.49597e-06 Force max component initial, final = 8.33413 6.65816e-07 Final line search alpha, max atom move = 1 6.65816e-07 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1818 | 1.1818 | 1.1818 | 0.0 | 72.28 Neigh | 0.24414 | 0.24414 | 0.24414 | 0.0 | 14.93 Comm | 0.063632 | 0.063632 | 0.063632 | 0.0 | 3.89 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.06 Other | | 0.1443 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59910 ave 59910 max 59910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59910 Ave neighs/atom = 516.466 Neighbor list builds = 206 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338233 -2222.9201 -2222.9201 -259.61101 -3035.5855 2674.0005 -417.248 -2222.9201 0 338300 -2222.9222 -2222.9222 -44.212296 -40.537666 4.7752714 -96.874492 -2222.9222 0 338400 -2222.9223 -2222.9223 -102.08856 -120.89817 -82.98239 -102.38511 -2222.9223 0 338500 -2222.9223 -2222.9223 -28.472597 -72.273129 -11.146357 -1.9983034 -2222.9223 0 338600 -2222.9223 -2222.9223 -4.7188327 0.95653787 -7.0096701 -8.103366 -2222.9223 0 338700 -2222.9223 -2222.9223 -0.15487776 0.11197506 -0.81930297 0.24269465 -2222.9223 0 338800 -2222.9223 -2222.9223 0.080693342 0.20804383 0.24327779 -0.20924158 -2222.9223 0 338900 -2222.9223 -2222.9223 -0.012599151 -0.0098063297 -0.015516562 -0.012474561 -2222.9223 0 338919 -2222.9223 -2222.9223 0.001674019 0.004437116 0.0021899226 -0.0016049816 -2222.9223 0 Loop time of 1.31311 on 1 procs for 686 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 = -2222.92012601 -2222.92228214 -2222.92228214 Force two-norm initial, final = 3.92663 1.14452e-05 Force max component initial, final = 2.87932 4.20913e-06 Final line search alpha, max atom move = 1 4.20913e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88707 | 0.88707 | 0.88707 | 0.0 | 67.56 Neigh | 0.26494 | 0.26494 | 0.26494 | 0.0 | 20.18 Comm | 0.053958 | 0.053958 | 0.053958 | 0.0 | 4.11 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.06 Other | | 0.1062 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59958 ave 59958 max 59958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59958 Ave neighs/atom = 516.879 Neighbor list builds = 258 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338919 -2222.4259 -2222.4259 2419.5035 -3528.9493 3391.5627 7395.8972 -2222.4259 0 339000 -2222.4438 -2222.4438 -35.88283 -135.02272 -39.889869 67.264099 -2222.4438 0 339100 -2222.4441 -2222.4441 52.652798 98.652954 8.7367984 50.568642 -2222.4441 0 339200 -2222.4441 -2222.4441 -6.5325992 -7.4473735 -7.0662796 -5.0841444 -2222.4441 0 339300 -2222.4441 -2222.4441 -18.70097 -17.241029 -31.087777 -7.7741034 -2222.4441 0 339400 -2222.4442 -2222.4442 -0.66127997 -0.82921949 -0.88064858 -0.27397184 -2222.4442 0 339500 -2222.4442 -2222.4442 0.088952702 -0.49499794 -0.010583435 0.77243948 -2222.4442 0 339600 -2222.4442 -2222.4442 0.56138591 0.32797653 0.68649263 0.66968859 -2222.4442 0 339700 -2222.4442 -2222.4442 0.12496942 0.26254267 0.38265423 -0.27028866 -2222.4442 0 339800 -2222.4442 -2222.4442 -0.000329821 0.0021811683 -0.00015126371 -0.0030193676 -2222.4442 0 339893 -2222.4442 -2222.4442 2.1703858e-06 5.2385546e-06 -1.1189174e-05 1.2461777e-05 -2222.4442 0 Loop time of 1.88813 on 1 procs for 974 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 = -2222.4258504 -2222.44415013 -2222.44415013 Force two-norm initial, final = 8.72887 1.80221e-08 Force max component initial, final = 7.01506 1.18195e-08 Final line search alpha, max atom move = 1 1.18195e-08 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3796 | 1.3796 | 1.3796 | 0.0 | 73.07 Neigh | 0.26404 | 0.26404 | 0.26404 | 0.0 | 13.98 Comm | 0.095201 | 0.095201 | 0.095201 | 0.0 | 5.04 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.05 Other | | 0.148 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59942 ave 59942 max 59942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59942 Ave neighs/atom = 516.741 Neighbor list builds = 222 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339893 -2221.5629 -2221.5629 4546.4118 -3425.3119 3759.8349 13304.712 -2221.5629 0 339900 -2221.5981 -2221.5981 -469.17563 -94.765678 -1454.8478 142.08654 -2221.5981 0 340000 -2221.6141 -2221.6141 39.71552 38.146364 13.209166 67.79103 -2221.6141 0 340100 -2221.6142 -2221.6142 2.5565187 4.7924243 -6.0462887 8.9234204 -2221.6142 0 340200 -2221.6143 -2221.6143 1.4813133 1.1527796 1.3240833 1.967077 -2221.6143 0 340300 -2221.6143 -2221.6143 -3.7977543 -2.5471058 -6.3711605 -2.4749966 -2221.6143 0 340400 -2221.6143 -2221.6143 -0.047850104 0.035786965 -0.12998318 -0.049354092 -2221.6143 0 340500 -2221.6143 -2221.6143 -0.024397571 0.017538558 -0.062853638 -0.027877633 -2221.6143 0 340600 -2221.6143 -2221.6143 0.015342387 -0.096886847 0.15263185 -0.0097178406 -2221.6143 0 340700 -2221.6143 -2221.6143 0.00094465087 0.0051491853 -0.0031825004 0.00086726768 -2221.6143 0 340762 -2221.6143 -2221.6143 0.0018789243 0.0011819331 0.0026390286 0.0018158113 -2221.6143 0 Loop time of 1.56939 on 1 procs for 869 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 = -2221.56288954 -2221.61425404 -2221.61425404 Force two-norm initial, final = 14.0906 4.88113e-06 Force max component initial, final = 12.6213 2.50382e-06 Final line search alpha, max atom move = 1 2.50382e-06 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1501 | 1.1501 | 1.1501 | 0.0 | 73.28 Neigh | 0.1935 | 0.1935 | 0.1935 | 0.0 | 12.33 Comm | 0.074887 | 0.074887 | 0.074887 | 0.0 | 4.77 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.06 Other | | 0.1498 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59926 ave 59926 max 59926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59926 Ave neighs/atom = 516.603 Neighbor list builds = 190 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340762 -2220.7538 -2220.7538 4544.6112 940.03649 -252.75058 12946.548 -2220.7538 0 340800 -2220.7981 -2220.7981 425.88473 -234.96348 550.97836 961.63931 -2220.7981 0 340900 -2220.8012 -2220.8012 46.808707 19.020479 72.629914 48.775729 -2220.8012 0 341000 -2220.8013 -2220.8013 18.123563 21.039511 9.9907597 23.340418 -2220.8013 0 341100 -2220.8013 -2220.8013 -19.11139 -44.0766 30.099033 -43.356601 -2220.8013 0 341200 -2220.8013 -2220.8013 -0.46460168 0.50573199 -0.53807484 -1.3614622 -2220.8013 0 341300 -2220.8013 -2220.8013 0.0014338602 0.12937159 -0.014737611 -0.1103324 -2220.8013 0 341400 -2220.8013 -2220.8013 0.0017723173 0.006368694 -0.0070797338 0.0060279916 -2220.8013 0 341500 -2220.8013 -2220.8013 0.00021201113 0.00072076981 -0.00027110288 0.00018636646 -2220.8013 0 341594 -2220.8013 -2220.8013 -6.2817624e-08 3.2371109e-08 -6.1923531e-08 -1.5890045e-07 -2220.8013 0 Loop time of 1.62366 on 1 procs for 832 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 = -2220.75378614 -2220.8012982 -2220.8012982 Force two-norm initial, final = 12.9089 3.43669e-10 Force max component initial, final = 12.2847 1.5077e-10 Final line search alpha, max atom move = 1 1.5077e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1233 | 1.1233 | 1.1233 | 0.0 | 69.18 Neigh | 0.3095 | 0.3095 | 0.3095 | 0.0 | 19.06 Comm | 0.058975 | 0.058975 | 0.058975 | 0.0 | 3.63 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.05 Other | | 0.1308 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 216 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 : 341594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341594 -2219.6507 -2219.6507 6079.0841 -2838.6776 3213.8591 17862.071 -2219.6507 0 341600 -2219.7088 -2219.7088 -419.74291 -1491.5032 1886.9714 -1654.6969 -2219.7088 0 341700 -2219.7355 -2219.7355 -237.5979 590.67816 -226.38918 -1077.0827 -2219.7355 0 341800 -2219.737 -2219.737 -3.1890571 11.98249 -11.187687 -10.361974 -2219.737 0 341900 -2219.737 -2219.737 -1.0777228 0.33217811 1.1609708 -4.7263174 -2219.737 0 342000 -2219.737 -2219.737 -0.49774148 -3.904911 1.6429912 0.76869532 -2219.737 0 342100 -2219.737 -2219.737 -3.0961342 0.24009727 -3.8938485 -5.6346514 -2219.737 0 342200 -2219.737 -2219.737 -0.013901274 -0.28467897 0.074079366 0.16889579 -2219.737 0 342292 -2219.737 -2219.737 -0.011133327 0.0077918336 -0.033858771 -0.0073330431 -2219.737 0 Loop time of 1.40973 on 1 procs for 698 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 = -2219.65069228 -2219.73701621 -2219.73701621 Force two-norm initial, final = 18.2045 3.51262e-05 Force max component initial, final = 16.9533 3.21449e-05 Final line search alpha, max atom move = 1 3.21449e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0045 | 1.0045 | 1.0045 | 0.0 | 71.25 Neigh | 0.23478 | 0.23478 | 0.23478 | 0.0 | 16.65 Comm | 0.049228 | 0.049228 | 0.049228 | 0.0 | 3.49 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.05 Other | | 0.1203 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59902 ave 59902 max 59902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59902 Ave neighs/atom = 516.397 Neighbor list builds = 187 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 : 342292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342292 -2218.613 -2218.613 5933.7137 -2684.3534 2893.4738 17592.021 -2218.613 0 342300 -2218.6701 -2218.6701 -3986.2832 -1839.6853 -7122.7088 -2996.4555 -2218.6701 0 342400 -2218.6949 -2218.6949 73.824407 -56.655924 182.52542 95.603728 -2218.6949 0 342500 -2218.6961 -2218.6961 -5.8583523 16.857798 31.407046 -65.839901 -2218.6961 0 342600 -2218.6962 -2218.6962 24.334202 51.48134 -15.709753 37.23102 -2218.6962 0 342700 -2218.6962 -2218.6962 -1.3937951 0.38766637 -0.27683001 -4.2922217 -2218.6962 0 342800 -2218.6962 -2218.6962 1.4561316 0.93598832 -0.32811869 3.7605253 -2218.6962 0 342900 -2218.6962 -2218.6962 0.15844838 0.018093584 0.13192301 0.32532854 -2218.6962 0 343000 -2218.6962 -2218.6962 0.015033832 0.022711205 0.017622459 0.0047678318 -2218.6962 0 343100 -2218.6962 -2218.6962 9.9710686e-06 1.2393726e-05 6.0146375e-06 1.1504842e-05 -2218.6962 0 343200 -2218.6962 -2218.6962 -1.0708798e-07 1.2436677e-07 -1.8874399e-07 -2.5688671e-07 -2218.6962 0 343300 -2218.6962 -2218.6962 -4.6929115e-08 2.6117291e-08 -1.4425323e-07 -2.2651404e-08 -2218.6962 0 343330 -2218.6962 -2218.6962 -1.5931043e-08 -1.4248915e-08 -2.3525124e-08 -1.0019091e-08 -2218.6962 0 Loop time of 2.11367 on 1 procs for 1038 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 = -2218.61303705 -2218.69617513 -2218.69617513 Force two-norm initial, final = 17.8743 6.35486e-11 Force max component initial, final = 16.7029 2.23425e-11 Final line search alpha, max atom move = 1 2.23425e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5482 | 1.5482 | 1.5482 | 0.0 | 73.25 Neigh | 0.30969 | 0.30969 | 0.30969 | 0.0 | 14.65 Comm | 0.090048 | 0.090048 | 0.090048 | 0.0 | 4.26 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.05 Other | | 0.1643 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 286 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343330 -2217.6906 -2217.6906 5434.6817 -2290.0272 2468.5773 16125.495 -2217.6906 0 343400 -2217.7575 -2217.7575 299.15443 994.62085 -567.52448 470.36693 -2217.7575 0 343500 -2217.7592 -2217.7592 9.3007444 66.359545 -24.212533 -14.24478 -2217.7592 0 343600 -2217.7593 -2217.7593 5.1751971 -6.4261286 6.7785277 15.173192 -2217.7593 0 343700 -2217.7593 -2217.7593 -4.0034653 4.7398121 -13.115534 -3.6346737 -2217.7593 0 343800 -2217.7593 -2217.7593 -3.6022502 1.2202074 -7.990011 -4.0369468 -2217.7593 0 343900 -2217.7593 -2217.7593 -0.06758085 0.036060819 -0.056988287 -0.18181508 -2217.7593 0 344000 -2217.7593 -2217.7593 0.0039050929 0.0022888755 0.005010549 0.0044158544 -2217.7593 0 344100 -2217.7593 -2217.7593 3.6264663e-06 9.1167415e-05 -7.8591115e-05 -1.6969015e-06 -2217.7593 0 344151 -2217.7593 -2217.7593 -1.9980501e-06 -6.48394e-07 -3.2815567e-06 -2.0641997e-06 -2217.7593 0 Loop time of 1.61552 on 1 procs for 821 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 = -2217.69055871 -2217.75928391 -2217.75928391 Force two-norm initial, final = 16.319 4.78552e-09 Force max component initial, final = 15.3159 3.11768e-09 Final line search alpha, max atom move = 1 3.11768e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1528 | 1.1528 | 1.1528 | 0.0 | 71.35 Neigh | 0.26402 | 0.26402 | 0.26402 | 0.0 | 16.34 Comm | 0.059386 | 0.059386 | 0.059386 | 0.0 | 3.68 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.05 Other | | 0.1383 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59852 ave 59852 max 59852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59852 Ave neighs/atom = 515.966 Neighbor list builds = 240 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344151 -2216.9209 -2216.9209 4569.5543 -1859.8222 2016.4848 13552 -2216.9209 0 344200 -2216.9683 -2216.9683 -108.37887 -1214.6207 359.69354 529.79055 -2216.9683 0 344300 -2216.9701 -2216.9701 -4.2689728 -10.323005 4.3433845 -6.8272974 -2216.9701 0 344400 -2216.9701 -2216.9701 -4.798027 -0.41403251 -8.2463532 -5.7336952 -2216.9701 0 344500 -2216.9701 -2216.9701 -12.032839 -1.386104 -22.77766 -11.934753 -2216.9701 0 344600 -2216.9701 -2216.9701 -0.21562091 -0.81816901 1.2757942 -1.1044879 -2216.9701 0 344700 -2216.9701 -2216.9701 0.29021289 0.054697799 0.30606528 0.50987559 -2216.9701 0 344800 -2216.9701 -2216.9701 0.011185939 0.0067089137 0.01413093 0.012717973 -2216.9701 0 344900 -2216.9701 -2216.9701 -0.00025933525 0.0018653077 0.00090234992 -0.0035456634 -2216.9701 0 345000 -2216.9701 -2216.9701 -9.7631881e-06 -2.9418138e-05 -2.9626784e-05 2.9755358e-05 -2216.9701 0 345100 -2216.9701 -2216.9701 -5.2563646e-09 -3.344397e-09 5.1694736e-08 -6.4119433e-08 -2216.9701 0 345113 -2216.9701 -2216.9701 1.2265995e-08 5.4855732e-08 2.5845509e-08 -4.3903256e-08 -2216.9701 0 Loop time of 1.68808 on 1 procs for 962 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.92090103 -2216.97013387 -2216.97013387 Force two-norm initial, final = 13.702 1.19895e-10 Force max component initial, final = 12.8758 5.21364e-11 Final line search alpha, max atom move = 1 5.21364e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2318 | 1.2318 | 1.2318 | 0.0 | 72.97 Neigh | 0.23619 | 0.23619 | 0.23619 | 0.0 | 13.99 Comm | 0.066423 | 0.066423 | 0.066423 | 0.0 | 3.93 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.06 Other | | 0.1524 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59824 ave 59824 max 59824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59824 Ave neighs/atom = 515.724 Neighbor list builds = 215 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345113 -2216.319 -2216.319 3599.3702 -1455.2162 1551.5144 10701.813 -2216.319 0 345200 -2216.3494 -2216.3494 -209.83442 -309.54189 -57.89453 -262.06685 -2216.3494 0 345300 -2216.3499 -2216.3499 -26.560395 -17.793854 -25.423347 -36.463983 -2216.3499 0 345400 -2216.3499 -2216.3499 3.5253074 3.0472913 3.1165429 4.412088 -2216.3499 0 345500 -2216.3499 -2216.3499 3.2328211 13.089039 -12.704986 9.3144103 -2216.3499 0 345600 -2216.3499 -2216.3499 2.8660785 1.8770082 1.7690817 4.9521457 -2216.3499 0 345700 -2216.3499 -2216.3499 0.1221617 0.16448082 -0.17703174 0.37903602 -2216.3499 0 345800 -2216.3499 -2216.3499 0.10189558 0.24719423 -0.33787711 0.39636962 -2216.3499 0 345900 -2216.3499 -2216.3499 -0.020105058 -0.0040194227 -0.053133096 -0.003162655 -2216.3499 0 346000 -2216.3499 -2216.3499 0.00020606997 0.00051095177 0.00011161712 -4.3589863e-06 -2216.3499 0 346100 -2216.3499 -2216.3499 -3.5275496e-07 -4.2041849e-07 -5.9389023e-07 -4.3956168e-08 -2216.3499 0 346153 -2216.3499 -2216.3499 -3.879834e-08 -7.8458392e-08 -3.5230171e-07 3.1436508e-07 -2216.3499 0 Loop time of 1.73294 on 1 procs for 1040 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 = -2216.31904678 -2216.34989821 -2216.34989821 Force two-norm initial, final = 10.808 5.26398e-10 Force max component initial, final = 10.1708 3.34889e-10 Final line search alpha, max atom move = 1 3.34889e-10 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3327 | 1.3327 | 1.3327 | 0.0 | 76.91 Neigh | 0.16739 | 0.16739 | 0.16739 | 0.0 | 9.66 Comm | 0.0666 | 0.0666 | 0.0666 | 0.0 | 3.84 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.06 Other | | 0.1649 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59847 ave 59847 max 59847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59847 Ave neighs/atom = 515.922 Neighbor list builds = 156 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346153 -2215.8916 -2215.8916 2462.5002 -1151.1239 1021.4139 7517.2106 -2215.8916 0 346200 -2215.9066 -2215.9066 224.42659 -28.305078 186.55206 515.0328 -2215.9066 0 346300 -2215.9073 -2215.9073 -65.002428 -32.835987 -30.551806 -131.61949 -2215.9073 0 346400 -2215.9073 -2215.9073 -2.795517 -7.1206065 -13.510212 12.244267 -2215.9073 0 346500 -2215.9073 -2215.9073 -6.31183 -7.0548086 -1.6680573 -10.212624 -2215.9073 0 346600 -2215.9073 -2215.9073 -0.30447764 -1.8051655 -0.74433176 1.6360644 -2215.9073 0 346672 -2215.9073 -2215.9073 0.16711989 0.10885649 -0.047994706 0.44049789 -2215.9073 0 Loop time of 0.970494 on 1 procs for 519 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 = -2215.89159793 -2215.90734976 -2215.90734976 Force two-norm initial, final = 7.60646 0.000547818 Force max component initial, final = 7.14583 0.000418732 Final line search alpha, max atom move = 1 0.000418732 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66271 | 0.66271 | 0.66271 | 0.0 | 68.29 Neigh | 0.18474 | 0.18474 | 0.18474 | 0.0 | 19.04 Comm | 0.039943 | 0.039943 | 0.039943 | 0.0 | 4.12 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.05 Other | | 0.08246 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59835 ave 59835 max 59835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59835 Ave neighs/atom = 515.819 Neighbor list builds = 172 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346672 -2215.6412 -2215.6412 1456.6475 -665.08464 613.76139 4421.2657 -2215.6412 0 346700 -2215.6464 -2215.6464 -107.74432 -443.59499 -292.71696 413.079 -2215.6464 0 346800 -2215.6469 -2215.6469 -58.348894 36.731917 -64.128282 -147.65032 -2215.6469 0 346900 -2215.6469 -2215.6469 4.8332145 9.2803692 3.166856 2.0524181 -2215.6469 0 347000 -2215.6469 -2215.6469 2.8374321 5.3777606 -0.70098102 3.8355167 -2215.6469 0 347100 -2215.6469 -2215.6469 -0.7716594 -0.46788042 -1.0501444 -0.79695342 -2215.6469 0 347200 -2215.6469 -2215.6469 -0.40146687 -0.98746776 -0.49008665 0.27315382 -2215.6469 0 347300 -2215.6469 -2215.6469 -0.20732011 -0.19716569 -0.2186329 -0.20616174 -2215.6469 0 347317 -2215.6469 -2215.6469 0.35074564 0.34773591 0.39915938 0.30534161 -2215.6469 0 Loop time of 1.21335 on 1 procs for 645 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 = -2215.64124818 -2215.64691159 -2215.64691159 Force two-norm initial, final = 4.4771 0.000667278 Force max component initial, final = 4.20353 0.000379536 Final line search alpha, max atom move = 1 0.000379536 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.879 | 0.879 | 0.879 | 0.0 | 72.44 Neigh | 0.18309 | 0.18309 | 0.18309 | 0.0 | 15.09 Comm | 0.046669 | 0.046669 | 0.046669 | 0.0 | 3.85 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.05 Other | | 0.1038 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59785 ave 59785 max 59785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59785 Ave neighs/atom = 515.388 Neighbor list builds = 174 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347317 -2215.5683 -2215.5683 416.11144 -200.72181 166.45581 1282.6003 -2215.5683 0 347400 -2215.569 -2215.569 -34.137433 -56.946396 -23.951521 -21.514382 -2215.569 0 347500 -2215.569 -2215.569 -127.99636 -106.80305 -52.817835 -224.3682 -2215.569 0 347600 -2215.569 -2215.569 3.1357932 1.8632174 2.8879131 4.6562491 -2215.569 0 347700 -2215.569 -2215.569 -5.320293 -8.5344326 -3.2405833 -4.1858631 -2215.569 0 347773 -2215.569 -2215.569 -0.0055689529 -0.1839853 0.0072586391 0.1600198 -2215.569 0 Loop time of 0.782811 on 1 procs for 456 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 = -2215.56828339 -2215.56899169 -2215.56899169 Force two-norm initial, final = 1.32357 0.000401807 Force max component initial, final = 1.21956 0.000174948 Final line search alpha, max atom move = 1 0.000174948 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56335 | 0.56335 | 0.56335 | 0.0 | 71.96 Neigh | 0.12041 | 0.12041 | 0.12041 | 0.0 | 15.38 Comm | 0.030963 | 0.030963 | 0.030963 | 0.0 | 3.96 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.06 Other | | 0.06753 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347773 -2215.6716 -2215.6716 -524.30501 332.69932 -227.79969 -1677.8146 -2215.6716 0 347800 -2215.6726 -2215.6726 242.65569 131.72376 64.278197 531.96511 -2215.6726 0 347900 -2215.6726 -2215.6726 33.527567 26.831032 70.895473 2.8561953 -2215.6726 0 348000 -2215.6726 -2215.6726 -2.0657488 2.324439 -7.4200793 -1.1016062 -2215.6726 0 348100 -2215.6726 -2215.6726 3.7831715 -2.281306 12.7552 0.87562049 -2215.6726 0 348200 -2215.6726 -2215.6726 0.22034365 0.2729464 0.0078425414 0.380242 -2215.6726 0 348261 -2215.6726 -2215.6726 -0.10449139 -0.23543145 0.26506416 -0.34310688 -2215.6726 0 Loop time of 0.893655 on 1 procs for 488 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.67162928 -2215.67263511 -2215.67263511 Force two-norm initial, final = 1.72364 0.000620825 Force max component initial, final = 1.59539 0.000326253 Final line search alpha, max atom move = 1 0.000326253 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63809 | 0.63809 | 0.63809 | 0.0 | 71.40 Neigh | 0.13871 | 0.13871 | 0.13871 | 0.0 | 15.52 Comm | 0.036034 | 0.036034 | 0.036034 | 0.0 | 4.03 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.06 Other | | 0.08021 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59745 ave 59745 max 59745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59745 Ave neighs/atom = 515.043 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 : 348261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348261 -2215.952 -2215.952 -1559.1417 641.90834 -643.08175 -4676.2517 -2215.952 0 348300 -2215.958 -2215.958 -506.17555 -689.92363 -457.07256 -371.53048 -2215.958 0 348400 -2215.9584 -2215.9584 1.5538045 4.3911111 -3.3054808 3.5757833 -2215.9584 0 348500 -2215.9584 -2215.9584 13.897032 6.7683633 16.042907 18.879827 -2215.9584 0 348600 -2215.9584 -2215.9584 2.23776 1.7205726 1.4679099 3.5247975 -2215.9584 0 348700 -2215.9584 -2215.9584 -0.5117078 0.97203216 -0.46312089 -2.0440347 -2215.9584 0 348800 -2215.9584 -2215.9584 0.10651725 0.9501511 -0.082583334 -0.54801603 -2215.9584 0 348900 -2215.9584 -2215.9584 -0.033764714 -0.38935752 0.077498353 0.21056503 -2215.9584 0 348977 -2215.9584 -2215.9584 0.024060263 0.075483256 0.072076593 -0.075379059 -2215.9584 0 Loop time of 1.26615 on 1 procs for 716 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.95196635 -2215.95842052 -2215.95842052 Force two-norm initial, final = 4.71796 0.000137685 Force max component initial, final = 4.44636 7.17636e-05 Final line search alpha, max atom move = 1 7.17636e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91896 | 0.91896 | 0.91896 | 0.0 | 72.58 Neigh | 0.18287 | 0.18287 | 0.18287 | 0.0 | 14.44 Comm | 0.049778 | 0.049778 | 0.049778 | 0.0 | 3.93 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.06 Other | | 0.1136 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 174 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 : 348977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348977 -2216.4085 -2216.4085 -2441.1606 1088.4939 -1006.9659 -7405.0097 -2216.4085 0 349000 -2216.4232 -2216.4232 646.24744 476.46718 891.60742 570.66771 -2216.4232 0 349100 -2216.4249 -2216.4249 -135.67618 -51.238703 12.991124 -368.78097 -2216.4249 0 349200 -2216.425 -2216.425 -2.7711391 -14.222638 -18.430568 24.339788 -2216.425 0 349300 -2216.4251 -2216.4251 -2.3784029 3.1315489 1.0300829 -11.296841 -2216.4251 0 349400 -2216.4251 -2216.4251 -19.374297 -28.701397 -22.739224 -6.6822697 -2216.4251 0 349500 -2216.4251 -2216.4251 1.6561494 3.1252333 1.4503416 0.39287316 -2216.4251 0 349600 -2216.4251 -2216.4251 -0.5420255 -0.44920198 -0.67353042 -0.50334409 -2216.4251 0 349700 -2216.4251 -2216.4251 -0.19950748 -0.11097972 -0.17896067 -0.30858204 -2216.4251 0 349800 -2216.4251 -2216.4251 -0.0039893171 -0.014402471 -0.0063811875 0.0088157071 -2216.4251 0 349889 -2216.4251 -2216.4251 0.0001367388 0.00018172566 0.00074026824 -0.00051177751 -2216.4251 0 Loop time of 1.64627 on 1 procs for 912 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 = -2216.40853463 -2216.42505801 -2216.42505801 Force two-norm initial, final = 7.48284 1.13836e-06 Force max component initial, final = 7.04021 7.0369e-07 Final line search alpha, max atom move = 1 7.0369e-07 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1608 | 1.1608 | 1.1608 | 0.0 | 70.51 Neigh | 0.27718 | 0.27718 | 0.27718 | 0.0 | 16.84 Comm | 0.065978 | 0.065978 | 0.065978 | 0.0 | 4.01 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.06 Other | | 0.1411 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 260 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 : 349889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349889 -2217.0379 -2217.0379 -3361.2521 1386.9809 -1401.1848 -10069.552 -2217.0379 0 349900 -2217.063 -2217.063 114.89329 37.737766 193.70453 113.23757 -2217.063 0 350000 -2217.0686 -2217.0686 19.250729 -80.71978 84.405463 54.066505 -2217.0686 0 350100 -2217.0687 -2217.0687 -15.073735 -27.341293 -48.232337 30.352426 -2217.0687 0 350200 -2217.0687 -2217.0687 -5.8929262 -10.270392 -12.987402 5.5790156 -2217.0687 0 350300 -2217.0687 -2217.0687 0.61432966 3.7993321 -6.0545543 4.0982112 -2217.0687 0 350354 -2217.0687 -2217.0687 0.57711967 0.5657285 0.85591825 0.30971226 -2217.0687 0 Loop time of 0.957158 on 1 procs for 465 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 = -2217.03786695 -2217.06867416 -2217.06867416 Force two-norm initial, final = 10.1636 0.00101956 Force max component initial, final = 9.57184 0.000813441 Final line search alpha, max atom move = 1 0.000813441 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60158 | 0.60158 | 0.60158 | 0.0 | 62.85 Neigh | 0.24052 | 0.24052 | 0.24052 | 0.0 | 25.13 Comm | 0.040756 | 0.040756 | 0.040756 | 0.0 | 4.26 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.05 Other | | 0.07369 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59737 ave 59737 max 59737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59737 Ave neighs/atom = 514.974 Neighbor list builds = 230 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350354 -2217.8318 -2217.8318 -4127.2951 1723.3356 -1749.6233 -12355.598 -2217.8318 0 350400 -2217.8774 -2217.8774 -155.96731 138.66107 -177.49467 -429.06833 -2217.8774 0 350500 -2217.8792 -2217.8792 40.72167 61.649526 11.614225 48.901258 -2217.8792 0 350600 -2217.8794 -2217.8794 4.1359073 3.0347534 0.51695836 8.85601 -2217.8794 0 350700 -2217.8794 -2217.8794 -2.441447 -5.6005008 -2.3631066 0.63926637 -2217.8794 0 350800 -2217.8794 -2217.8794 0.0054522481 -0.35172702 0.37896694 -0.010883177 -2217.8794 0 350896 -2217.8794 -2217.8794 0.16054136 -0.03022653 0.28426367 0.22758694 -2217.8794 0 Loop time of 1.17684 on 1 procs for 542 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 = -2217.83177264 -2217.87936559 -2217.87936559 Force two-norm initial, final = 12.4835 0.000347872 Force max component initial, final = 11.7421 0.000270081 Final line search alpha, max atom move = 1 0.000270081 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76555 | 0.76555 | 0.76555 | 0.0 | 65.05 Neigh | 0.27966 | 0.27966 | 0.27966 | 0.0 | 23.76 Comm | 0.045266 | 0.045266 | 0.045266 | 0.0 | 3.85 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.05 Other | | 0.08567 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59759 ave 59759 max 59759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59759 Ave neighs/atom = 515.164 Neighbor list builds = 235 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350896 -2218.7693 -2218.7693 -4812.78 2049.144 -2128.3783 -14359.106 -2218.7693 0 350900 -2218.8061 -2218.8061 1860.4098 4307.937 10773.302 -9500.0095 -2218.8061 0 351000 -2218.8334 -2218.8334 -42.686655 -27.456119 305.02541 -405.62925 -2218.8334 0 351100 -2218.8339 -2218.8339 2.8508815 2.6671152 1.2145205 4.6710087 -2218.8339 0 351200 -2218.8339 -2218.8339 -2.5783536 2.5305005 16.695403 -26.960964 -2218.8339 0 351300 -2218.8339 -2218.8339 0.013073772 -2.4376897 7.8566836 -5.3797726 -2218.8339 0 351400 -2218.8339 -2218.8339 0.29254258 0.27136861 0.71343606 -0.10717695 -2218.8339 0 351451 -2218.8339 -2218.8339 -0.4622034 -0.45609518 -0.33155065 -0.59896438 -2218.8339 0 Loop time of 1.09177 on 1 procs for 555 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 = -2218.76927966 -2218.83393981 -2218.83393981 Force two-norm initial, final = 14.5197 0.00134975 Force max component initial, final = 13.6422 0.000569081 Final line search alpha, max atom move = 1 0.000569081 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74543 | 0.74543 | 0.74543 | 0.0 | 68.28 Neigh | 0.21375 | 0.21375 | 0.21375 | 0.0 | 19.58 Comm | 0.044004 | 0.044004 | 0.044004 | 0.0 | 4.03 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.05 Other | | 0.08786 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59766 ave 59766 max 59766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59766 Ave neighs/atom = 515.224 Neighbor list builds = 196 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351451 -2219.8084 -2219.8084 -5193.7949 2325.3473 -2504.3814 -15402.351 -2219.8084 0 351500 -2219.8824 -2219.8824 210.67103 2.8199692 327.90883 301.28431 -2219.8824 0 351600 -2219.8847 -2219.8847 -75.649974 -104.01169 -91.887337 -31.0509 -2219.8847 0 351700 -2219.8848 -2219.8848 -4.0395834 19.756433 2.5962843 -34.471467 -2219.8848 0 351800 -2219.8848 -2219.8848 3.7293426 3.3917565 4.5252333 3.271038 -2219.8848 0 351900 -2219.8848 -2219.8848 -0.83218924 -0.82354822 -2.8953435 1.222324 -2219.8848 0 352000 -2219.8848 -2219.8848 0.29804044 -0.29780985 1.0116972 0.18023401 -2219.8848 0 352100 -2219.8848 -2219.8848 0.15895373 0.28230141 0.15279404 0.041765753 -2219.8848 0 352200 -2219.8848 -2219.8848 -1.3631315 -0.64189287 -1.574587 -1.8729146 -2219.8848 0 352300 -2219.8848 -2219.8848 0.0035503915 0.0065415216 0.0012963678 0.0028132851 -2219.8848 0 352400 -2219.8848 -2219.8848 6.2334167e-06 3.7799555e-05 2.1762395e-06 -2.1275545e-05 -2219.8848 0 352416 -2219.8848 -2219.8848 8.7319589e-05 8.914931e-05 0.00015891384 1.3895616e-05 -2219.8848 0 Loop time of 1.71246 on 1 procs for 965 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 = -2219.80837189 -2219.88480951 -2219.88480951 Force two-norm initial, final = 15.6347 1.74226e-07 Force max component initial, final = 14.6285 1.50886e-07 Final line search alpha, max atom move = 1 1.50886e-07 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.248 | 1.248 | 1.248 | 0.0 | 72.88 Neigh | 0.23327 | 0.23327 | 0.23327 | 0.0 | 13.62 Comm | 0.078705 | 0.078705 | 0.078705 | 0.0 | 4.60 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.02 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.06 Other | | 0.1512 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 214 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352416 -2220.8684 -2220.8684 -5256.8627 2459.9005 -2778.4865 -15452.002 -2220.8684 0 352500 -2220.9445 -2220.9445 -772.75027 -1484.9686 -1243.2114 409.92916 -2220.9445 0 352600 -2220.9459 -2220.9459 -19.961671 -18.151069 -34.151332 -7.5826123 -2220.9459 0 352700 -2220.9459 -2220.9459 -3.1729567 -0.001018791 -1.0833716 -8.4344797 -2220.9459 0 352800 -2220.9459 -2220.9459 -0.51274008 0.18735374 -1.1381343 -0.58743965 -2220.9459 0 352900 -2220.9459 -2220.9459 0.020638151 -0.1389884 0.16688809 0.034014768 -2220.9459 0 352946 -2220.9459 -2220.9459 0.23924238 0.69221803 0.35587336 -0.33036425 -2220.9459 0 Loop time of 1.43689 on 1 procs for 530 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.86844527 -2220.94589025 -2220.94589025 Force two-norm initial, final = 15.7403 0.000804684 Force max component initial, final = 14.6705 0.000656881 Final line search alpha, max atom move = 1 0.000656881 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96696 | 0.96696 | 0.96696 | 0.0 | 67.30 Neigh | 0.30036 | 0.30036 | 0.30036 | 0.0 | 20.90 Comm | 0.043979 | 0.043979 | 0.043979 | 0.0 | 3.06 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.04 Other | | 0.1249 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 192 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 : 352946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352946 -2221.8192 -2221.8192 -4559.5697 2602.0686 -2855.3825 -13425.395 -2221.8192 0 353000 -2221.8764 -2221.8764 369.77988 303.72466 284.01288 521.60211 -2221.8764 0 353100 -2221.8789 -2221.8789 -69.574353 146.83098 -344.11221 -11.441836 -2221.8789 0 353200 -2221.879 -2221.879 -10.658836 -10.372731 -25.629896 4.0261184 -2221.879 0 353300 -2221.879 -2221.879 -2.7839432 -7.5710159 3.3609096 -4.1417232 -2221.879 0 353400 -2221.879 -2221.879 -1.283432 -1.9095769 0.48011476 -2.420834 -2221.879 0 353500 -2221.879 -2221.879 -0.09335121 -1.704923 0.27932006 1.1455493 -2221.879 0 353600 -2221.879 -2221.879 -0.13586851 -0.10907819 -0.25821175 -0.040315582 -2221.879 0 353700 -2221.879 -2221.879 -0.011407584 -0.038421773 0.028543751 -0.024344731 -2221.879 0 353746 -2221.879 -2221.879 0.00058720909 0.063793217 0.0096370148 -0.071668605 -2221.879 0 Loop time of 1.91567 on 1 procs for 800 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 = -2221.81916716 -2221.87898605 -2221.87898605 Force two-norm initial, final = 13.8419 0.000141776 Force max component initial, final = 12.7419 6.80246e-05 Final line search alpha, max atom move = 1 6.80246e-05 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2747 | 1.2747 | 1.2747 | 0.0 | 66.54 Neigh | 0.37964 | 0.37964 | 0.37964 | 0.0 | 19.82 Comm | 0.067244 | 0.067244 | 0.067244 | 0.0 | 3.51 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.05 Other | | 0.1929 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 270 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353746 -2222.4732 -2222.4732 -3117.0872 2563.0187 -2734.0077 -9180.2727 -2222.4732 0 353800 -2222.5001 -2222.5001 -208.18787 -62.151561 -316.70132 -245.71074 -2222.5001 0 353900 -2222.5015 -2222.5015 -96.560458 -157.78584 -238.66294 106.7674 -2222.5015 0 354000 -2222.5015 -2222.5015 -46.39275 -50.82128 -41.665803 -46.691166 -2222.5015 0 354100 -2222.5015 -2222.5015 -4.3041327 -0.63274174 -6.0877975 -6.1918589 -2222.5015 0 354200 -2222.5015 -2222.5015 0.18452014 0.03305063 0.082770095 0.43773971 -2222.5015 0 354300 -2222.5015 -2222.5015 -0.13991242 0.15000217 -0.13451056 -0.43522888 -2222.5015 0 354400 -2222.5015 -2222.5015 0.058473268 -0.017644172 0.017435568 0.17562841 -2222.5015 0 354500 -2222.5015 -2222.5015 -0.0017369843 0.015973851 0.0016035295 -0.022788334 -2222.5015 0 354600 -2222.5015 -2222.5015 1.2657221e-05 2.0884375e-05 3.7144461e-05 -2.0057173e-05 -2222.5015 0 354678 -2222.5015 -2222.5015 3.5326174e-06 4.3791372e-06 3.0365702e-06 3.1821448e-06 -2222.5015 0 Loop time of 1.75905 on 1 procs for 932 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.47315474 -2222.50149938 -2222.50149938 Force two-norm initial, final = 9.80194 5.90847e-09 Force max component initial, final = 8.71037 4.1535e-09 Final line search alpha, max atom move = 1 4.1535e-09 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2717 | 1.2717 | 1.2717 | 0.0 | 72.30 Neigh | 0.2554 | 0.2554 | 0.2554 | 0.0 | 14.52 Comm | 0.069439 | 0.069439 | 0.069439 | 0.0 | 3.95 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.06 Other | | 0.1612 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 218 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354678 -2222.6315 -2222.6315 -617.34676 2448.2048 -2241.3731 -2058.872 -2222.6315 0 354700 -2222.6344 -2222.6344 269.59199 533.56681 72.921638 202.28753 -2222.6344 0 354800 -2222.6348 -2222.6348 0.85183532 1.4206311 13.870212 -12.735337 -2222.6348 0 354900 -2222.6349 -2222.6349 -123.43294 -248.0298 -64.050132 -58.218876 -2222.6349 0 355000 -2222.6349 -2222.6349 -5.473437 -4.167749 -2.3797266 -9.8728352 -2222.6349 0 355100 -2222.6349 -2222.6349 -1.3656003 -2.5868919 -0.057143751 -1.4527652 -2222.6349 0 355200 -2222.6349 -2222.6349 -0.10719734 -0.055979092 -0.26521169 -0.00040123446 -2222.6349 0 355300 -2222.6349 -2222.6349 -0.029731303 -0.0053861684 -0.059981099 -0.02382664 -2222.6349 0 355400 -2222.6349 -2222.6349 0.00033050117 -0.0037872563 0.0031481501 0.0016306097 -2222.6349 0 355438 -2222.6349 -2222.6349 0.00031637772 -0.00079429641 -0.00029050792 0.0020339375 -2222.6349 0 Loop time of 1.45729 on 1 procs for 760 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.63153061 -2222.63488347 -2222.63488347 Force two-norm initial, final = 3.82102 2.15391e-06 Force max component initial, final = 2.32244 1.92949e-06 Final line search alpha, max atom move = 1 1.92949e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0755 | 1.0755 | 1.0755 | 0.0 | 73.80 Neigh | 0.18506 | 0.18506 | 0.18506 | 0.0 | 12.70 Comm | 0.057148 | 0.057148 | 0.057148 | 0.0 | 3.92 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.06 Other | | 0.1385 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 162 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355438 -2222.1776 -2222.1776 2374.2455 1961.4327 -1521.6371 6682.9409 -2222.1776 0 355500 -2222.1924 -2222.1924 -70.542099 18.625218 -146.02455 -84.226961 -2222.1924 0 355600 -2222.1928 -2222.1928 11.736276 -1.9100188 39.162587 -2.0437397 -2222.1928 0 355700 -2222.1928 -2222.1928 -17.295284 15.279418 -41.024982 -26.14029 -2222.1928 0 355800 -2222.1928 -2222.1928 -1.2577708 -4.7300715 5.0085065 -4.0517475 -2222.1928 0 355900 -2222.1928 -2222.1928 -0.14331792 -0.15628258 0.12581582 -0.39948702 -2222.1928 0 356000 -2222.1928 -2222.1928 -0.10783446 -0.25885993 -0.0053492284 -0.059294228 -2222.1928 0 356018 -2222.1928 -2222.1928 -0.1695792 -0.03861044 -0.24165047 -0.22847668 -2222.1928 0 Loop time of 1.22951 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.1775886 -2222.19282614 -2222.19282614 Force two-norm initial, final = 7.09521 0.00043779 Force max component initial, final = 6.33941 0.000229272 Final line search alpha, max atom move = 1 0.000229272 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81516 | 0.81516 | 0.81516 | 0.0 | 66.30 Neigh | 0.25793 | 0.25793 | 0.25793 | 0.0 | 20.98 Comm | 0.050551 | 0.050551 | 0.050551 | 0.0 | 4.11 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.05 Other | | 0.105 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 224 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356018 -2221.1712 -2221.1712 5354.6526 1323.5115 -617.91142 15358.358 -2221.1712 0 356100 -2221.2378 -2221.2378 -217.67261 264.60075 228.62798 -1146.2466 -2221.2378 0 356200 -2221.2386 -2221.2386 -45.556387 -127.06195 74.928862 -84.536071 -2221.2386 0 356300 -2221.2386 -2221.2386 4.365456 3.2530094 7.7626081 2.0807505 -2221.2386 0 356400 -2221.2386 -2221.2386 -1.3530434 3.0867449 -3.4223417 -3.7235333 -2221.2386 0 356442 -2221.2386 -2221.2386 0.72770407 0.71583699 0.74514969 0.72212553 -2221.2386 0 Loop time of 1.03545 on 1 procs for 424 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 = -2221.17116078 -2221.23858831 -2221.23858831 Force two-norm initial, final = 15.3453 0.00164896 Force max component initial, final = 14.5708 0.000707159 Final line search alpha, max atom move = 1 0.000707159 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59784 | 0.59784 | 0.59784 | 0.0 | 57.74 Neigh | 0.30496 | 0.30496 | 0.30496 | 0.0 | 29.45 Comm | 0.041239 | 0.041239 | 0.041239 | 0.0 | 3.98 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.05 Other | | 0.09082 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59764 ave 59764 max 59764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59764 Ave neighs/atom = 515.207 Neighbor list builds = 229 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 : 356442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356442 -2219.82 -2219.82 7368.221 404.84902 116.67222 21583.142 -2219.82 0 356500 -2219.9421 -2219.9421 166.35661 -408.91568 213.45963 694.52587 -2219.9421 0 356600 -2219.9464 -2219.9464 37.275414 -61.286081 103.54421 69.568118 -2219.9464 0 356700 -2219.9465 -2219.9465 22.125663 2.8311587 39.208638 24.337193 -2219.9465 0 356800 -2219.9465 -2219.9465 -7.4410556 13.908501 -10.368923 -25.862745 -2219.9465 0 356900 -2219.9465 -2219.9465 -0.7697744 -0.12509254 0.99977321 -3.1840039 -2219.9465 0 357000 -2219.9465 -2219.9465 -0.00060933015 0.022847861 -0.018386119 -0.0062897331 -2219.9465 0 357100 -2219.9465 -2219.9465 -0.0036804487 -0.006647068 -0.002907012 -0.0014872662 -2219.9465 0 357200 -2219.9465 -2219.9465 2.8765007e-06 -2.1784589e-05 2.7200898e-05 3.2131927e-06 -2219.9465 0 357300 -2219.9465 -2219.9465 2.2921854e-07 3.699266e-07 3.2184621e-07 -4.1172003e-09 -2219.9465 0 357359 -2219.9465 -2219.9465 8.7001502e-09 3.8651767e-08 3.9619269e-09 -1.6513244e-08 -2219.9465 0 Loop time of 2.7422 on 1 procs for 917 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 = -2219.81996541 -2219.94648622 -2219.94648622 Force two-norm initial, final = 21.4685 5.24714e-11 Force max component initial, final = 20.4826 3.67003e-11 Final line search alpha, max atom move = 1 3.67003e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8645 | 1.8645 | 1.8645 | 0.0 | 67.99 Neigh | 0.45185 | 0.45185 | 0.45185 | 0.0 | 16.48 Comm | 0.13045 | 0.13045 | 0.13045 | 0.0 | 4.76 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.028874 | 0.028874 | 0.028874 | 0.0 | 1.05 Other | | 0.2663 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 Neighbor list builds = 244 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357359 -2218.3481 -2218.3481 8419.6927 -351.69978 606.87399 25003.904 -2218.3481 0 357400 -2218.5024 -2218.5024 1007.2603 -243.43601 1012.544 2252.6728 -2218.5024 0 357500 -2218.51 -2218.51 15.161554 -34.957118 49.448412 30.993367 -2218.51 0 357600 -2218.5101 -2218.5101 12.244316 9.3724201 15.126691 12.233837 -2218.5101 0 357700 -2218.5101 -2218.5101 -35.982013 -60.877027 -23.380804 -23.688206 -2218.5101 0 357800 -2218.5101 -2218.5101 -0.83820045 -1.7526893 -0.64928302 -0.11262903 -2218.5101 0 357900 -2218.5101 -2218.5101 0.078731293 0.12308456 -0.027235107 0.14034443 -2218.5101 0 357985 -2218.5101 -2218.5101 -0.048489474 -0.085841946 -0.22183955 0.16221307 -2218.5101 0 Loop time of 1.2814 on 1 procs for 626 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 = -2218.34809869 -2218.51013874 -2218.51013874 Force two-norm initial, final = 24.8468 0.000407124 Force max component initial, final = 23.7388 0.000210706 Final line search alpha, max atom move = 1 0.000210706 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88372 | 0.88372 | 0.88372 | 0.0 | 68.97 Neigh | 0.21956 | 0.21956 | 0.21956 | 0.0 | 17.13 Comm | 0.050883 | 0.050883 | 0.050883 | 0.0 | 3.97 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.06 Other | | 0.1264 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59769 ave 59769 max 59769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59769 Ave neighs/atom = 515.25 Neighbor list builds = 194 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357985 -2216.9132 -2216.9132 8490.9134 -919.76395 835.26221 25557.242 -2216.9132 0 358000 -2217.055 -2217.055 137.84068 7307.9825 -5026.6784 -1867.7821 -2217.055 0 358100 -2217.0781 -2217.0781 169.29311 -32.822109 381.76042 158.94101 -2217.0781 0 358200 -2217.0789 -2217.0789 0.21113402 3.739255 6.7014564 -9.8073094 -2217.0789 0 358300 -2217.079 -2217.079 29.461607 29.292925 44.668778 14.423119 -2217.079 0 358400 -2217.079 -2217.079 -11.286941 17.616948 -48.805426 -2.6723459 -2217.079 0 358500 -2217.079 -2217.079 3.4793924 3.8220418 0.67422752 5.9419079 -2217.079 0 358600 -2217.079 -2217.079 0.91268479 1.5337791 1.6412596 -0.43698436 -2217.079 0 358700 -2217.079 -2217.079 -0.0015848652 0.014697822 0.010509489 -0.029961907 -2217.079 0 358800 -2217.079 -2217.079 -1.8711416e-06 2.4455686e-05 -3.1419652e-05 1.3505416e-06 -2217.079 0 358826 -2217.079 -2217.079 -9.0408452e-06 -2.7321846e-06 8.4366766e-06 -3.2827028e-05 -2217.079 0 Loop time of 3.076 on 1 procs for 841 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 = -2216.91319225 -2217.07897681 -2217.07897681 Force two-norm initial, final = 25.4013 3.27071e-08 Force max component initial, final = 24.2759 3.11795e-08 Final line search alpha, max atom move = 1 3.11795e-08 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9749 | 1.9749 | 1.9749 | 0.0 | 64.20 Neigh | 0.68682 | 0.68682 | 0.68682 | 0.0 | 22.33 Comm | 0.11762 | 0.11762 | 0.11762 | 0.0 | 3.82 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.03 Other | | 0.2955 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59777 ave 59777 max 59777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59777 Ave neighs/atom = 515.319 Neighbor list builds = 247 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358826 -2215.5997 -2215.5997 7997.5062 -1284.6223 889.59143 24387.55 -2215.5997 0 358900 -2215.746 -2215.746 -49.917434 5.0877569 -510.05086 355.2108 -2215.746 0 359000 -2215.748 -2215.748 -146.47641 -282.23965 -92.40601 -64.783554 -2215.748 0 359100 -2215.7481 -2215.7481 60.635779 34.40481 104.4706 43.031927 -2215.7481 0 359200 -2215.7481 -2215.7481 -20.904908 25.424586 -64.327862 -23.811448 -2215.7481 0 359300 -2215.7481 -2215.7481 4.7895984 2.8120626 6.6451322 4.9116002 -2215.7481 0 359400 -2215.7481 -2215.7481 1.5930237 -0.36664217 3.9715961 1.1741171 -2215.7481 0 359500 -2215.7481 -2215.7481 -0.5443277 -1.3851448 3.5713582 -3.8191965 -2215.7481 0 359561 -2215.7481 -2215.7481 -0.032994637 -0.02193502 -0.040016998 -0.037031892 -2215.7481 0 Loop time of 1.84036 on 1 procs for 735 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 = -2215.59967786 -2215.74807517 -2215.74807517 Force two-norm initial, final = 24.2341 9.45384e-05 Force max component initial, final = 23.1765 3.80465e-05 Final line search alpha, max atom move = 1 3.80465e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2688 | 1.2688 | 1.2688 | 0.0 | 68.94 Neigh | 0.35062 | 0.35062 | 0.35062 | 0.0 | 19.05 Comm | 0.067366 | 0.067366 | 0.067366 | 0.0 | 3.66 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.05 Other | | 0.1525 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59785 ave 59785 max 59785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59785 Ave neighs/atom = 515.388 Neighbor list builds = 241 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359561 -2214.4482 -2214.4482 7083.0274 -1470.6489 854.47149 21865.26 -2214.4482 0 359600 -2214.5639 -2214.5639 619.2672 494.08371 1119.6232 244.09468 -2214.5639 0 359700 -2214.5682 -2214.5682 -93.804677 -136.13797 -17.66236 -127.61371 -2214.5682 0 359800 -2214.5683 -2214.5683 26.790495 -31.364041 41.421821 70.313705 -2214.5683 0 359900 -2214.5683 -2214.5683 -1.1778058 7.5245842 -20.93445 9.8764482 -2214.5683 0 360000 -2214.5683 -2214.5683 -2.4020619 -2.8583661 10.77872 -15.126539 -2214.5683 0 360100 -2214.5683 -2214.5683 -0.60920787 -1.4945501 -0.27820944 -0.054864118 -2214.5683 0 360200 -2214.5683 -2214.5683 0.0064881132 -0.069377267 0.11191858 -0.023076976 -2214.5683 0 360287 -2214.5683 -2214.5683 0.20781821 0.13416039 0.17569995 0.31359429 -2214.5683 0 Loop time of 1.7241 on 1 procs for 726 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 = -2214.44824873 -2214.5683148 -2214.5683148 Force two-norm initial, final = 21.7423 0.000365298 Force max component initial, final = 20.7898 0.000298163 Final line search alpha, max atom move = 1 0.000298163 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1402 | 1.1402 | 1.1402 | 0.0 | 66.13 Neigh | 0.32255 | 0.32255 | 0.32255 | 0.0 | 18.71 Comm | 0.082292 | 0.082292 | 0.082292 | 0.0 | 4.77 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.05 Other | | 0.1779 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 256 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 : 360287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360287 -2213.4723 -2213.4723 6040.7814 -1532.6318 754.37366 18900.602 -2213.4723 0 360300 -2213.545 -2213.545 709.44727 557.01369 -1866.8309 3438.159 -2213.545 0 360400 -2213.5613 -2213.5613 354.53407 292.57463 216.11292 554.91467 -2213.5613 0 360500 -2213.562 -2213.562 -8.0657218 14.067912 43.551216 -81.816292 -2213.562 0 360600 -2213.562 -2213.562 -0.25224839 -5.599081 2.0304683 2.8118675 -2213.562 0 360700 -2213.562 -2213.562 -3.2065955 0.28399248 10.535694 -20.439473 -2213.562 0 360800 -2213.562 -2213.562 -1.384316 -6.9861299 3.6255981 -0.79241617 -2213.562 0 360900 -2213.562 -2213.562 0.089446754 0.059113889 0.15791606 0.051310318 -2213.562 0 361000 -2213.562 -2213.562 0.0029217462 -0.036118208 0.038589611 0.0062938356 -2213.562 0 361100 -2213.562 -2213.562 7.8117255e-07 -1.7339514e-05 4.2076109e-05 -2.2393078e-05 -2213.562 0 361160 -2213.562 -2213.562 3.0439659e-08 -1.4141352e-07 2.9391825e-08 2.0334068e-07 -2213.562 0 Loop time of 2.73374 on 1 procs for 873 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 = -2213.47227735 -2213.56201688 -2213.56201688 Force two-norm initial, final = 18.802 5.56295e-10 Force max component initial, final = 17.9792 1.93425e-10 Final line search alpha, max atom move = 1 1.93425e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8895 | 1.8895 | 1.8895 | 0.0 | 69.12 Neigh | 0.53626 | 0.53626 | 0.53626 | 0.0 | 19.62 Comm | 0.1136 | 0.1136 | 0.1136 | 0.0 | 4.16 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.04 Other | | 0.1931 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59760 ave 59760 max 59760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59760 Ave neighs/atom = 515.172 Neighbor list builds = 264 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361160 -2212.6711 -2212.6711 4963.3416 -1369.2639 657.81623 15601.472 -2212.6711 0 361200 -2212.7302 -2212.7302 726.99074 3999.5507 320.77429 -2139.3528 -2212.7302 0 361300 -2212.7332 -2212.7332 -21.361552 -38.138671 95.365441 -121.31143 -2212.7332 0 361400 -2212.7333 -2212.7333 -0.5526372 -12.930107 23.237277 -11.965082 -2212.7333 0 361500 -2212.7333 -2212.7333 -1.7722957 2.3153222 -2.8190194 -4.8131898 -2212.7333 0 361600 -2212.7333 -2212.7333 -0.97592088 -1.4279104 -1.067294 -0.43255817 -2212.7333 0 361700 -2212.7333 -2212.7333 -0.61843554 -1.728023 -0.74495013 0.61766655 -2212.7333 0 361800 -2212.7333 -2212.7333 -0.81870865 -1.4102648 -0.4641166 -0.58174454 -2212.7333 0 361900 -2212.7333 -2212.7333 0.17329014 0.48504606 0.62064078 -0.58581642 -2212.7333 0 362000 -2212.7333 -2212.7333 0.12859998 0.064134236 0.19348081 0.12818488 -2212.7333 0 362100 -2212.7333 -2212.7333 0.00028691982 -0.008294607 0.018090702 -0.008935336 -2212.7333 0 362200 -2212.7333 -2212.7333 -8.6083237e-05 0.00033568166 -0.00031073502 -0.00028319635 -2212.7333 0 362211 -2212.7333 -2212.7333 -0.0044291803 -0.004612079 -0.0042483255 -0.0044271365 -2212.7333 0 Loop time of 1.95701 on 1 procs for 1051 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 = -2212.67111676 -2212.73329743 -2212.73329743 Force two-norm initial, final = 15.5285 7.37231e-06 Force max component initial, final = 14.8468 4.39065e-06 Final line search alpha, max atom move = 1 4.39065e-06 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4404 | 1.4404 | 1.4404 | 0.0 | 73.60 Neigh | 0.27836 | 0.27836 | 0.27836 | 0.0 | 14.22 Comm | 0.069403 | 0.069403 | 0.069403 | 0.0 | 3.55 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.02 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.06 Other | | 0.1674 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 Neighbor list builds = 208 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362211 -2212.0414 -2212.0414 3881.2827 -1193.2236 542.39069 12294.681 -2212.0414 0 362300 -2212.0802 -2212.0802 45.055707 -31.310496 130.25883 36.218785 -2212.0802 0 362400 -2212.0805 -2212.0805 -36.269437 -26.479979 -69.894209 -12.434123 -2212.0805 0 362500 -2212.0805 -2212.0805 -1.4360822 4.9680883 -17.030533 7.7541979 -2212.0805 0 362600 -2212.0805 -2212.0805 -1.065542 -1.9164294 -0.92166882 -0.35852763 -2212.0805 0 362700 -2212.0805 -2212.0805 -0.33241151 -0.2375573 0.090184154 -0.84986139 -2212.0805 0 362800 -2212.0805 -2212.0805 -0.099843767 -0.10165701 -0.21915383 0.021279532 -2212.0805 0 362802 -2212.0805 -2212.0805 -0.15279285 -0.19726339 -0.15918088 -0.10193429 -2212.0805 0 Loop time of 1.06409 on 1 procs for 591 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 = -2212.04138044 -2212.08053831 -2212.08053831 Force two-norm initial, final = 12.2464 0.00031984 Force max component initial, final = 11.7039 0.000187842 Final line search alpha, max atom move = 1 0.000187842 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74477 | 0.74477 | 0.74477 | 0.0 | 69.99 Neigh | 0.18677 | 0.18677 | 0.18677 | 0.0 | 17.55 Comm | 0.042133 | 0.042133 | 0.042133 | 0.0 | 3.96 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.05 Other | | 0.0897 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 176 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362802 -2211.578 -2211.578 2856.5458 -909.44164 401.60197 9077.477 -2211.578 0 362900 -2211.5996 -2211.5996 -168.9789 -54.635264 -87.391174 -364.91027 -2211.5996 0 363000 -2211.5996 -2211.5996 51.685768 130.87896 57.550645 -33.372299 -2211.5996 0 363100 -2211.5996 -2211.5996 -0.59401831 -1.0234345 -0.02865414 -0.72996629 -2211.5996 0 363200 -2211.5996 -2211.5996 1.0526569 2.3220049 0.93810209 -0.10213619 -2211.5996 0 363300 -2211.5996 -2211.5996 -0.056968601 -0.32782458 0.32931899 -0.17240021 -2211.5996 0 363370 -2211.5996 -2211.5996 0.0019847609 -0.02735701 -0.014855893 0.048167186 -2211.5996 0 Loop time of 1.06369 on 1 procs for 568 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 = -2211.57795553 -2211.59961669 -2211.59961669 Force two-norm initial, final = 9.04179 0.000104768 Force max component initial, final = 8.64369 4.58655e-05 Final line search alpha, max atom move = 1 4.58655e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75608 | 0.75608 | 0.75608 | 0.0 | 71.08 Neigh | 0.17404 | 0.17404 | 0.17404 | 0.0 | 16.36 Comm | 0.04005 | 0.04005 | 0.04005 | 0.0 | 3.77 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.05 Other | | 0.09286 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59672 ave 59672 max 59672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59672 Ave neighs/atom = 514.414 Neighbor list builds = 167 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 : 363370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363370 -2211.2768 -2211.2768 1848.5302 -629.46913 244.23866 5930.821 -2211.2768 0 363400 -2211.2856 -2211.2856 -627.29594 -689.66886 -701.11589 -491.10308 -2211.2856 0 363500 -2211.2861 -2211.2861 61.181309 17.405767 -5.2952061 171.43337 -2211.2861 0 363600 -2211.2861 -2211.2861 5.3699337 9.5129286 -1.2808835 7.8777561 -2211.2861 0 363700 -2211.2861 -2211.2861 0.5029418 1.6738871 -0.1564306 -0.0086311135 -2211.2861 0 363800 -2211.2861 -2211.2861 -0.53778335 1.1718872 -2.7992064 0.013969237 -2211.2861 0 363900 -2211.2861 -2211.2861 -0.11384508 -0.11759636 0.10023245 -0.32417132 -2211.2861 0 364000 -2211.2861 -2211.2861 0.060994772 -0.04306979 0.116676 0.10937811 -2211.2861 0 364100 -2211.2861 -2211.2861 -0.00084135834 0.079766453 0.094026127 -0.17631665 -2211.2861 0 364200 -2211.2861 -2211.2861 0.00062759829 -0.00078753479 0.0026352533 3.5076371e-05 -2211.2861 0 364291 -2211.2861 -2211.2861 -4.6067877e-06 -5.2253384e-05 -7.0598353e-05 0.00010903137 -2211.2861 0 Loop time of 2.58604 on 1 procs for 921 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 = -2211.27675343 -2211.28614379 -2211.28614379 Force two-norm initial, final = 5.9089 1.3771e-07 Force max component initial, final = 5.64857 1.03843e-07 Final line search alpha, max atom move = 1 1.03843e-07 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9531 | 1.9531 | 1.9531 | 0.0 | 75.52 Neigh | 0.30006 | 0.30006 | 0.30006 | 0.0 | 11.60 Comm | 0.085091 | 0.085091 | 0.085091 | 0.0 | 3.29 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0053604 | 0.0053604 | 0.0053604 | 0.0 | 0.21 Other | | 0.2422 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59660 ave 59660 max 59660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59660 Ave neighs/atom = 514.31 Neighbor list builds = 156 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364291 -2211.134 -2211.134 876.57556 -252.5778 109.67242 2772.6321 -2211.134 0 364300 -2211.1357 -2211.1357 -471.83045 331.77929 -2271.8893 524.61861 -2211.1357 0 364400 -2211.1363 -2211.1363 7.2136203 56.815959 -59.615621 24.440523 -2211.1363 0 364500 -2211.1363 -2211.1363 -32.341457 -13.915713 -66.091116 -17.017544 -2211.1363 0 364600 -2211.1363 -2211.1363 -2.0061442 -3.7159733 -2.3782151 0.075755707 -2211.1363 0 364700 -2211.1363 -2211.1363 -31.498749 -28.400636 -12.729536 -53.366074 -2211.1363 0 364794 -2211.1363 -2211.1363 0.011107183 0.012739359 0.015564969 0.0050172217 -2211.1363 0 Loop time of 0.920576 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.13397864 -2211.13627653 -2211.13627653 Force two-norm initial, final = 2.76923 5.70585e-05 Force max component initial, final = 2.64104 1.48271e-05 Final line search alpha, max atom move = 1 1.48271e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63005 | 0.63005 | 0.63005 | 0.0 | 68.44 Neigh | 0.1753 | 0.1753 | 0.1753 | 0.0 | 19.04 Comm | 0.037806 | 0.037806 | 0.037806 | 0.0 | 4.11 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.06 Other | | 0.07677 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59736 ave 59736 max 59736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59736 Ave neighs/atom = 514.966 Neighbor list builds = 171 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 : 364794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364794 -2211.1483 -2211.1483 -18.206968 86.042108 11.016184 -151.6792 -2211.1483 0 364800 -2211.1484 -2211.1484 17.97559 69.986891 -45.142267 29.082146 -2211.1484 0 364900 -2211.1485 -2211.1485 -5.6135401 5.7898689 -20.114966 -2.5155236 -2211.1485 0 365000 -2211.1485 -2211.1485 0.06994395 3.5689376 2.2604754 -5.6195811 -2211.1485 0 365100 -2211.1485 -2211.1485 -0.042058272 0.011070988 -0.22898772 0.091741917 -2211.1485 0 365200 -2211.1485 -2211.1485 0.030974684 0.03662224 0.01852811 0.037773701 -2211.1485 0 365300 -2211.1485 -2211.1485 0.00015283551 -7.7046629e-05 -0.00043403175 0.00096958491 -2211.1485 0 365400 -2211.1485 -2211.1485 0.0012458659 -0.0015231016 0.0031117545 0.0021489447 -2211.1485 0 365500 -2211.1485 -2211.1485 -3.1761626e-05 -3.2265425e-05 -3.3103751e-05 -2.9915702e-05 -2211.1485 0 365595 -2211.1485 -2211.1485 -1.5477369e-07 -5.0330774e-08 -2.508238e-07 -1.6316649e-07 -2211.1485 0 Loop time of 1.68121 on 1 procs for 801 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 = -2211.14828147 -2211.1484863 -2211.1484863 Force two-norm initial, final = 0.28508 3.7151e-10 Force max component initial, final = 0.14449 2.38935e-10 Final line search alpha, max atom move = 1 2.38935e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.299 | 1.299 | 1.299 | 0.0 | 77.27 Neigh | 0.13561 | 0.13561 | 0.13561 | 0.0 | 8.07 Comm | 0.078189 | 0.078189 | 0.078189 | 0.0 | 4.65 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.05 Other | | 0.1673 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59628 ave 59628 max 59628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59628 Ave neighs/atom = 514.034 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365595 -2211.3198 -2211.3198 -983.03504 318.38562 -116.42031 -3151.0704 -2211.3198 0 365600 -2211.3216 -2211.3216 -1271.3774 -595.49525 -740.80883 -2477.8281 -2211.3216 0 365700 -2211.3227 -2211.3227 7.5925539 -1.4622806 19.288489 4.9514536 -2211.3227 0 365800 -2211.3227 -2211.3227 -9.7312652 7.5001535 -30.206917 -6.4870317 -2211.3227 0 365900 -2211.3227 -2211.3227 -11.069341 -5.4256024 -16.435706 -11.346714 -2211.3227 0 366000 -2211.3227 -2211.3227 -0.3923845 -0.6671959 0.18099809 -0.6909557 -2211.3227 0 366100 -2211.3227 -2211.3227 -0.47376383 0.017782712 -0.68395941 -0.75511478 -2211.3227 0 366200 -2211.3227 -2211.3227 -0.028749294 0.012714898 -0.03464826 -0.064314521 -2211.3227 0 366300 -2211.3227 -2211.3227 -3.0470037e-05 -0.00094987988 0.0011888666 -0.00033039686 -2211.3227 0 366361 -2211.3227 -2211.3227 -3.3132872e-06 -3.5061265e-05 2.7937128e-05 -2.8157247e-06 -2211.3227 0 Loop time of 1.81109 on 1 procs for 766 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 = -2211.31981011 -2211.32272636 -2211.32272636 Force two-norm initial, final = 3.14168 9.93307e-08 Force max component initial, final = 3.00171 3.33966e-08 Final line search alpha, max atom move = 1 3.33966e-08 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2754 | 1.2754 | 1.2754 | 0.0 | 70.42 Neigh | 0.29016 | 0.29016 | 0.29016 | 0.0 | 16.02 Comm | 0.077262 | 0.077262 | 0.077262 | 0.0 | 4.27 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.05 Other | | 0.1671 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59704 ave 59704 max 59704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59704 Ave neighs/atom = 514.69 Neighbor list builds = 172 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366361 -2211.6503 -2211.6503 -1834.5075 674.11668 -211.21509 -5966.4241 -2211.6503 0 366400 -2211.66 -2211.66 156.43251 338.6833 -138.77854 269.39277 -2211.66 0 366500 -2211.6606 -2211.6606 -1.7586984 29.770345 -48.078877 13.032437 -2211.6606 0 366600 -2211.6606 -2211.6606 -0.012305271 3.7623305 -6.9734864 3.1742401 -2211.6606 0 366700 -2211.6606 -2211.6606 -0.44052721 -0.7397008 -0.29121035 -0.29067047 -2211.6606 0 366800 -2211.6606 -2211.6606 -0.20340485 -0.11264931 -0.27996348 -0.21760177 -2211.6606 0 366900 -2211.6606 -2211.6606 -0.65891385 -0.036442306 -0.66153716 -1.2787621 -2211.6606 0 366987 -2211.6606 -2211.6606 0.0074649432 0.023458892 -0.0029161844 0.0018521219 -2211.6606 0 Loop time of 1.36291 on 1 procs for 626 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.65027303 -2211.66058444 -2211.66058444 Force two-norm initial, final = 5.94888 2.54811e-05 Force max component initial, final = 5.68318 2.23417e-05 Final line search alpha, max atom move = 1 2.23417e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94864 | 0.94864 | 0.94864 | 0.0 | 69.60 Neigh | 0.22816 | 0.22816 | 0.22816 | 0.0 | 16.74 Comm | 0.054987 | 0.054987 | 0.054987 | 0.0 | 4.03 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.05 Other | | 0.1302 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59727 ave 59727 max 59727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59727 Ave neighs/atom = 514.888 Neighbor list builds = 178 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366987 -2212.1432 -2212.1432 -2766.3618 814.16647 -347.47834 -8765.7735 -2212.1432 0 367000 -2212.1612 -2212.1612 -473.54551 -384.13991 -431.0429 -605.45371 -2212.1612 0 367100 -2212.1655 -2212.1655 -61.095406 -5.8569855 -113.95438 -63.474854 -2212.1655 0 367200 -2212.1657 -2212.1657 27.701561 23.859644 28.737888 30.507151 -2212.1657 0 367300 -2212.1657 -2212.1657 1.9655043 1.5126414 2.2502378 2.1336336 -2212.1657 0 367400 -2212.1657 -2212.1657 5.7213864 9.2706525 4.3828753 3.5106314 -2212.1657 0 367500 -2212.1657 -2212.1657 -0.044585152 0.054596577 -0.08717844 -0.10117359 -2212.1657 0 367509 -2212.1657 -2212.1657 0.01275521 -0.38307251 0.1069107 0.31442744 -2212.1657 0 Loop time of 1.3462 on 1 procs for 522 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 = -2212.14324345 -2212.16568674 -2212.16568674 Force two-norm initial, final = 8.72188 0.000619027 Force max component initial, final = 8.34844 0.000364749 Final line search alpha, max atom move = 1 0.000364749 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84678 | 0.84678 | 0.84678 | 0.0 | 62.90 Neigh | 0.3214 | 0.3214 | 0.3214 | 0.0 | 23.87 Comm | 0.053701 | 0.053701 | 0.053701 | 0.0 | 3.99 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.05 Other | | 0.1235 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 256 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367509 -2212.8034 -2212.8034 -3647.2647 994.20795 -466.60158 -11469.4 -2212.8034 0 367600 -2212.8422 -2212.8422 -36.004881 302.21844 -509.53563 99.302546 -2212.8422 0 367700 -2212.8425 -2212.8425 -12.038441 -24.986262 19.402062 -30.531124 -2212.8425 0 367800 -2212.8425 -2212.8425 -2.552989 -4.2608316 -0.15232349 -3.2458118 -2212.8425 0 367900 -2212.8425 -2212.8425 -0.018953056 0.20864577 -0.074364037 -0.1911409 -2212.8425 0 Loop time of 1.10303 on 1 procs for 391 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 = -2212.8034439 -2212.84254838 -2212.84254838 Force two-norm initial, final = 11.4073 0.000288416 Force max component initial, final = 10.921 0.000198607 Final line search alpha, max atom move = 1 0.000198607 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73244 | 0.73244 | 0.73244 | 0.0 | 66.40 Neigh | 0.24585 | 0.24585 | 0.24585 | 0.0 | 22.29 Comm | 0.041795 | 0.041795 | 0.041795 | 0.0 | 3.79 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.04 Other | | 0.08238 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59755 ave 59755 max 59755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59755 Ave neighs/atom = 515.129 Neighbor list builds = 194 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367900 -2213.6354 -2213.6354 -4528.1708 1141.1756 -620.46489 -14105.223 -2213.6354 0 368000 -2213.6948 -2213.6948 32.72467 27.378468 25.25798 45.537561 -2213.6948 0 368100 -2213.6955 -2213.6955 -7.7025992 -2.0336677 -21.347496 0.27336564 -2213.6955 0 368200 -2213.6955 -2213.6955 0.60396308 7.5656368 3.461427 -9.2151746 -2213.6955 0 368300 -2213.6955 -2213.6955 -14.236179 -12.037571 -21.604943 -9.0660223 -2213.6955 0 368400 -2213.6955 -2213.6955 1.7426424 2.9561259 -0.013569056 2.2853703 -2213.6955 0 368500 -2213.6955 -2213.6955 0.95330963 0.66563738 0.86906818 1.3252233 -2213.6955 0 368600 -2213.6955 -2213.6955 -0.040390573 0.24487115 -0.23415965 -0.13188321 -2213.6955 0 368640 -2213.6955 -2213.6955 -0.0057085922 -0.24077864 0.47154698 -0.24789411 -2213.6955 0 Loop time of 1.64818 on 1 procs for 740 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.63536006 -2213.69546755 -2213.69546755 Force two-norm initial, final = 14.0244 0.000558311 Force max component initial, final = 13.427 0.000448732 Final line search alpha, max atom move = 1 0.000448732 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1125 | 1.1125 | 1.1125 | 0.0 | 67.50 Neigh | 0.31331 | 0.31331 | 0.31331 | 0.0 | 19.01 Comm | 0.067881 | 0.067881 | 0.067881 | 0.0 | 4.12 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.06 Other | | 0.1533 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 250 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368640 -2214.6417 -2214.6417 -5317.5507 1203.3082 -686.60732 -16469.353 -2214.6417 0 368700 -2214.7228 -2214.7228 -2943.9516 -2145.9332 -4001.531 -2684.3905 -2214.7228 0 368800 -2214.726 -2214.726 98.900847 156.32462 74.405825 65.972097 -2214.726 0 368900 -2214.726 -2214.726 5.8072033 0.6669329 14.494094 2.2605828 -2214.726 0 369000 -2214.726 -2214.726 3.0649037 2.8744062 3.0501898 3.2701151 -2214.726 0 369100 -2214.726 -2214.726 0.5791238 -1.1842818 2.440409 0.48124413 -2214.726 0 369200 -2214.726 -2214.726 -0.020923707 0.0039182764 -0.046105527 -0.020583871 -2214.726 0 369226 -2214.726 -2214.726 0.040999461 -0.014939736 0.093136077 0.04480204 -2214.726 0 Loop time of 1.47823 on 1 procs for 586 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 = -2214.64167945 -2214.72602963 -2214.72602963 Force two-norm initial, final = 16.3737 9.97764e-05 Force max component initial, final = 15.6719 8.8594e-05 Final line search alpha, max atom move = 1 8.8594e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91403 | 0.91403 | 0.91403 | 0.0 | 61.83 Neigh | 0.33989 | 0.33989 | 0.33989 | 0.0 | 22.99 Comm | 0.056579 | 0.056579 | 0.056579 | 0.0 | 3.83 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.05 Other | | 0.1668 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 236 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 : 369226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369226 -2215.8176 -2215.8176 -6120.5359 1122.5832 -768.36158 -18715.829 -2215.8176 0 369300 -2215.9246 -2215.9246 563.7028 1281.9899 -2240.9028 2650.0213 -2215.9246 0 369400 -2215.9277 -2215.9277 -39.293815 30.25839 -110.0444 -38.095429 -2215.9277 0 369500 -2215.9277 -2215.9277 7.5238813 11.046387 10.328448 1.1968087 -2215.9277 0 369600 -2215.9277 -2215.9277 -10.4187 -47.559711 41.807213 -25.503603 -2215.9277 0 369700 -2215.9277 -2215.9277 -0.65679506 0.68574848 -4.7051634 2.0490297 -2215.9277 0 369800 -2215.9277 -2215.9277 -0.40963804 -0.55448789 -1.227735 0.55330873 -2215.9277 0 369900 -2215.9277 -2215.9277 -0.022845771 0.13699275 -0.17135044 -0.03417962 -2215.9277 0 370000 -2215.9277 -2215.9277 -2.5624938e-05 -1.7928516e-05 -1.6907364e-05 -4.2038934e-05 -2215.9277 0 370100 -2215.9277 -2215.9277 1.0666064e-08 1.3962695e-08 -1.3062766e-08 3.1098263e-08 -2215.9277 0 370102 -2215.9277 -2215.9277 -2.3711505e-07 -7.4767219e-08 -1.2881203e-07 -5.0776589e-07 -2215.9277 0 Loop time of 2.18482 on 1 procs for 876 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 = -2215.81763551 -2215.92774142 -2215.92774142 Force two-norm initial, final = 18.5903 5.06274e-10 Force max component initial, final = 17.8023 4.82991e-10 Final line search alpha, max atom move = 1 4.82991e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4827 | 1.4827 | 1.4827 | 0.0 | 67.86 Neigh | 0.42488 | 0.42488 | 0.42488 | 0.0 | 19.45 Comm | 0.095327 | 0.095327 | 0.095327 | 0.0 | 4.36 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.05 Other | | 0.1805 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 240 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370102 -2217.1419 -2217.1419 -6635.7008 1027.1107 -731.01691 -20203.196 -2217.1419 0 370200 -2217.2734 -2217.2734 339.91738 280.92142 -87.396215 826.22692 -2217.2734 0 370300 -2217.2744 -2217.2744 2.8816718 31.190242 -10.551941 -11.993286 -2217.2744 0 370400 -2217.2744 -2217.2744 2.0841562 1.085233 5.871627 -0.70439135 -2217.2744 0 370500 -2217.2744 -2217.2744 0.21421301 1.9151063 -0.42717921 -0.84528804 -2217.2744 0 370600 -2217.2744 -2217.2744 0.13926005 0.16935408 -0.17488026 0.42330634 -2217.2744 0 370700 -2217.2744 -2217.2744 0.136837 0.20800606 0.03369729 0.16880764 -2217.2744 0 370800 -2217.2744 -2217.2744 0.057276078 -0.072535416 0.023048305 0.22131534 -2217.2744 0 370900 -2217.2744 -2217.2744 0.012419636 0.062805165 0.0096110267 -0.035157285 -2217.2744 0 371000 -2217.2744 -2217.2744 0.00021209945 0.00030148102 0.00014610342 0.00018871389 -2217.2744 0 371100 -2217.2744 -2217.2744 4.8081052e-05 3.8147288e-06 0.00012285458 1.7573847e-05 -2217.2744 0 371200 -2217.2744 -2217.2744 -7.0991523e-07 -1.4803957e-05 -2.2143923e-05 3.4818135e-05 -2217.2744 0 371237 -2217.2744 -2217.2744 1.5119234e-08 4.97683e-08 -1.4443241e-08 1.0032644e-08 -2217.2744 0 Loop time of 3.05189 on 1 procs for 1135 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 = -2217.14189925 -2217.27442224 -2217.27442224 Force two-norm initial, final = 20.0746 1.1492e-10 Force max component initial, final = 19.2081 4.7289e-11 Final line search alpha, max atom move = 1 4.7289e-11 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0671 | 2.0671 | 2.0671 | 0.0 | 67.73 Neigh | 0.53924 | 0.53924 | 0.53924 | 0.0 | 17.67 Comm | 0.13987 | 0.13987 | 0.13987 | 0.0 | 4.58 Output | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.02 Modify | 0.001307 | 0.001307 | 0.001307 | 0.0 | 0.04 Other | | 0.3037 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 252 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371237 -2218.5653 -2218.5653 -6960.6402 706.59952 -629.60819 -20958.912 -2218.5653 0 371300 -2218.7041 -2218.7041 151.60192 118.43153 158.93303 177.44119 -2218.7041 0 371400 -2218.7104 -2218.7104 -257.74044 -327.74016 -333.98241 -111.49875 -2218.7104 0 371500 -2218.7105 -2218.7105 -6.7736313 -44.467311 2.3237086 21.822709 -2218.7105 0 371600 -2218.7105 -2218.7105 12.593887 14.865985 2.7712189 20.144456 -2218.7105 0 371700 -2218.7105 -2218.7105 0.94644903 2.4593268 0.49393977 -0.11391948 -2218.7105 0 371800 -2218.7105 -2218.7105 -0.33193414 -0.77545772 2.4514905 -2.6718352 -2218.7105 0 371824 -2218.7105 -2218.7105 0.053325639 -1.1993329 0.65054925 0.70876061 -2218.7105 0 Loop time of 1.15122 on 1 procs for 587 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 = -2218.56529271 -2218.71047426 -2218.71047426 Force two-norm initial, final = 20.8197 0.00157944 Force max component initial, final = 19.9167 0.00113899 Final line search alpha, max atom move = 1 0.00113899 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76436 | 0.76436 | 0.76436 | 0.0 | 66.40 Neigh | 0.2481 | 0.2481 | 0.2481 | 0.0 | 21.55 Comm | 0.046502 | 0.046502 | 0.046502 | 0.0 | 4.04 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.05 Other | | 0.09149 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 226 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371824 -2219.9948 -2219.9948 -6807.1581 245.3674 -358.08188 -20308.76 -2219.9948 0 371900 -2220.1292 -2220.1292 -1116.3506 -879.01995 633.90126 -3103.933 -2220.1292 0 372000 -2220.1335 -2220.1335 -13.867165 -10.58044 -2.8919348 -28.129119 -2220.1335 0 372100 -2220.1335 -2220.1335 8.5860834 2.6706516 14.460282 8.6273165 -2220.1335 0 372200 -2220.1335 -2220.1335 2.6313054 5.1013414 -1.7216431 4.5142177 -2220.1335 0 372300 -2220.1335 -2220.1335 -0.1915041 -0.35282435 -0.18209464 -0.039593313 -2220.1335 0 372305 -2220.1335 -2220.1335 0.11959321 -0.088377622 0.021616026 0.42554124 -2220.1335 0 Loop time of 1.01598 on 1 procs for 481 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 = -2219.99480112 -2220.13349597 -2220.13349597 Force two-norm initial, final = 20.1749 0.000493464 Force max component initial, final = 19.2892 0.000404207 Final line search alpha, max atom move = 1 0.000404207 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62392 | 0.62392 | 0.62392 | 0.0 | 61.41 Neigh | 0.25327 | 0.25327 | 0.25327 | 0.0 | 24.93 Comm | 0.043596 | 0.043596 | 0.043596 | 0.0 | 4.29 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.05 Other | | 0.09455 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 237 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372305 -2221.2804 -2221.2804 -6029.5606 -435.5563 42.709801 -17695.835 -2221.2804 0 372400 -2221.3859 -2221.3859 -72.723428 -201.40813 20.592853 -37.355007 -2221.3859 0 372500 -2221.3862 -2221.3862 -48.607794 -189.75602 109.02014 -65.0875 -2221.3862 0 372600 -2221.3862 -2221.3862 44.400935 7.18864 68.620721 57.393444 -2221.3862 0 372700 -2221.3862 -2221.3862 -15.489149 -22.778 -11.772547 -11.916898 -2221.3862 0 372800 -2221.3862 -2221.3862 1.4654194 2.2540491 0.65418482 1.4880244 -2221.3862 0 372857 -2221.3862 -2221.3862 0.067912686 0.29462684 0.052015951 -0.14290473 -2221.3862 0 Loop time of 1.02064 on 1 procs for 552 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 = -2221.28043074 -2221.38618481 -2221.38618481 Force two-norm initial, final = 17.5949 0.000381392 Force max component initial, final = 16.7994 0.00027956 Final line search alpha, max atom move = 1 0.00027956 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6907 | 0.6907 | 0.6907 | 0.0 | 67.67 Neigh | 0.2003 | 0.2003 | 0.2003 | 0.0 | 19.62 Comm | 0.041546 | 0.041546 | 0.041546 | 0.0 | 4.07 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.06 Other | | 0.0874 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59862 ave 59862 max 59862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59862 Ave neighs/atom = 516.052 Neighbor list builds = 169 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372857 -2222.2191 -2222.2191 -4381.6446 -1194.6016 693.78157 -12644.114 -2222.2191 0 372900 -2222.2693 -2222.2693 403.10174 -158.82452 1505.2163 -137.08652 -2222.2693 0 373000 -2222.2728 -2222.2728 3.2773278 -31.29399 -50.696926 91.822899 -2222.2728 0 373100 -2222.2729 -2222.2729 93.079622 22.746075 29.17813 227.31466 -2222.2729 0 373200 -2222.2729 -2222.2729 7.4990453 6.8851232 8.3737644 7.2382483 -2222.2729 0 373300 -2222.273 -2222.273 0.42872545 0.50018146 1.0241506 -0.23815569 -2222.273 0 373400 -2222.273 -2222.273 -0.37163977 -0.71716311 -0.079901596 -0.31785462 -2222.273 0 373500 -2222.273 -2222.273 0.0044388191 -0.031218584 0.1297758 -0.085240763 -2222.273 0 373600 -2222.273 -2222.273 -0.00083895748 -0.00095739313 -0.00050988617 -0.0010495931 -2222.273 0 373700 -2222.273 -2222.273 1.7073111e-06 1.5391727e-06 1.1286833e-06 2.4540772e-06 -2222.273 0 373719 -2222.273 -2222.273 4.399479e-07 -7.3928621e-07 -4.3188157e-07 2.4910115e-06 -2222.273 0 Loop time of 1.81875 on 1 procs for 862 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 = -2222.21912869 -2222.27295331 -2222.27295331 Force two-norm initial, final = 12.6473 2.50416e-09 Force max component initial, final = 11.9988 2.36403e-09 Final line search alpha, max atom move = 1 2.36403e-09 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3231 | 1.3231 | 1.3231 | 0.0 | 72.75 Neigh | 0.28918 | 0.28918 | 0.28918 | 0.0 | 15.90 Comm | 0.062672 | 0.062672 | 0.062672 | 0.0 | 3.45 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.05 Other | | 0.1428 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59878 ave 59878 max 59878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59878 Ave neighs/atom = 516.19 Neighbor list builds = 254 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373719 -2222.6208 -2222.6208 -1866.5881 -1992.9952 1527.5812 -5134.3504 -2222.6208 0 373800 -2222.6307 -2222.6307 -278.44835 -182.20504 -180.63996 -472.50005 -2222.6307 0 373900 -2222.631 -2222.631 -30.216645 -28.640492 -52.537703 -9.4717404 -2222.631 0 374000 -2222.6311 -2222.6311 0.64032586 4.804816 -0.54819865 -2.3356398 -2222.6311 0 374100 -2222.6311 -2222.6311 -0.26506329 -0.5697534 1.2927249 -1.5181613 -2222.6311 0 374200 -2222.6311 -2222.6311 3.4945301 2.8646275 5.5589007 2.0600622 -2222.6311 0 374300 -2222.6311 -2222.6311 -0.11598873 0.019326179 0.33072776 -0.69802013 -2222.6311 0 374400 -2222.6311 -2222.6311 0.29298292 0.027139586 0.90578361 -0.053974439 -2222.6311 0 374500 -2222.6311 -2222.6311 0.002572273 -0.018402647 0.0020869814 0.024032485 -2222.6311 0 374599 -2222.6311 -2222.6311 -3.8491216e-05 -0.00035285239 0.0006079709 -0.00037059216 -2222.6311 0 Loop time of 1.77374 on 1 procs for 880 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 = -2222.62075361 -2222.6310623 -2222.6310623 Force two-norm initial, final = 5.67829 7.558e-07 Force max component initial, final = 4.87096 5.76682e-07 Final line search alpha, max atom move = 1 5.76682e-07 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2657 | 1.2657 | 1.2657 | 0.0 | 71.36 Neigh | 0.24193 | 0.24193 | 0.24193 | 0.0 | 13.64 Comm | 0.07784 | 0.07784 | 0.07784 | 0.0 | 4.39 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.05 Other | | 0.1872 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59894 ave 59894 max 59894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59894 Ave neighs/atom = 516.328 Neighbor list builds = 216 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374599 -2222.4132 -2222.4132 1048.9365 -2582.1569 2374.1221 3354.8442 -2222.4132 0 374600 -2222.4136 -2222.4136 -1138.0539 -1292.1636 -704.87198 -1417.126 -2222.4136 0 374700 -2222.4184 -2222.4184 164.98791 181.56712 119.08673 194.30988 -2222.4184 0 374800 -2222.4185 -2222.4185 3.5982053 8.7399584 11.869629 -9.8149712 -2222.4185 0 374900 -2222.4185 -2222.4185 -3.0100881 2.1088511 -9.4166457 -1.7224697 -2222.4185 0 375000 -2222.4185 -2222.4185 -0.12638301 -0.70567563 0.92830344 -0.60177682 -2222.4185 0 375100 -2222.4185 -2222.4185 4.6211094 8.1879574 0.87987077 4.7954999 -2222.4185 0 375200 -2222.4185 -2222.4185 -0.32469377 0.32927772 -0.29000472 -1.0133543 -2222.4185 0 375300 -2222.4185 -2222.4185 -0.088483604 0.18577256 -0.29815013 -0.15307324 -2222.4185 0 375400 -2222.4185 -2222.4185 0.019614396 0.052593415 -0.059569127 0.065818899 -2222.4185 0 375409 -2222.4185 -2222.4185 -0.0013451246 0.0019542898 -0.0089398304 0.0029501669 -2222.4185 0 Loop time of 1.42456 on 1 procs for 810 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.41319923 -2222.41853093 -2222.41853093 Force two-norm initial, final = 4.76567 1.35105e-05 Force max component initial, final = 3.18239 8.47996e-06 Final line search alpha, max atom move = 1 8.47996e-06 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0418 | 1.0418 | 1.0418 | 0.0 | 73.13 Neigh | 0.18929 | 0.18929 | 0.18929 | 0.0 | 13.29 Comm | 0.054745 | 0.054745 | 0.054745 | 0.0 | 3.84 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.06 Other | | 0.1376 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 182 Dangerous builds = 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 : 375409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375409 -2221.7046 -2221.7046 3596.6367 -3018.3742 3017.6894 10790.595 -2221.7046 0 375500 -2221.7385 -2221.7385 -97.357591 -204.76973 128.37791 -215.68095 -2221.7385 0 375600 -2221.7396 -2221.7396 7.0048423 -11.433478 -54.461501 86.909506 -2221.7396 0 375700 -2221.7397 -2221.7397 13.202073 10.682613 -5.1520562 34.075663 -2221.7397 0 375800 -2221.7397 -2221.7397 13.224405 28.427833 3.8913568 7.3540267 -2221.7397 0 375900 -2221.7397 -2221.7397 -0.1188364 3.04113 -4.8678497 1.4702105 -2221.7397 0 376000 -2221.7397 -2221.7397 -0.064033249 -0.21275477 0.077650576 -0.056995555 -2221.7397 0 376100 -2221.7397 -2221.7397 0.15192911 0.35163871 -0.049552473 0.15370108 -2221.7397 0 376200 -2221.7397 -2221.7397 0.0021228447 -0.012049355 0.0014938051 0.016924084 -2221.7397 0 376300 -2221.7397 -2221.7397 -0.0013473449 -0.0045331497 -0.0099953096 0.010486425 -2221.7397 0 376365 -2221.7397 -2221.7397 -0.00049455852 0.00043221101 0.0039325928 -0.0058484794 -2221.7397 0 Loop time of 1.67085 on 1 procs for 956 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.70458314 -2221.73965956 -2221.73965956 Force two-norm initial, final = 11.4852 1.00266e-05 Force max component initial, final = 10.2365 5.54784e-06 Final line search alpha, max atom move = 1 5.54784e-06 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2045 | 1.2045 | 1.2045 | 0.0 | 72.09 Neigh | 0.25281 | 0.25281 | 0.25281 | 0.0 | 15.13 Comm | 0.065986 | 0.065986 | 0.065986 | 0.0 | 3.95 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.06 Other | | 0.1464 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59918 ave 59918 max 59918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59918 Ave neighs/atom = 516.534 Neighbor list builds = 232 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 : 376365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376365 -2220.7095 -2220.7095 5333.901 -2980.9523 3287.2021 15695.453 -2220.7095 0 376400 -2220.7747 -2220.7747 1182.8365 520.37427 1727.8394 1300.2957 -2220.7747 0 376500 -2220.7787 -2220.7787 -60.529682 72.115234 -209.6299 -44.074375 -2220.7787 0 376600 -2220.7788 -2220.7788 -1.4764615 17.247078 -38.809928 17.133466 -2220.7788 0 376700 -2220.7788 -2220.7788 3.8206165 3.9384465 -0.66611444 8.1895173 -2220.7788 0 376800 -2220.7788 -2220.7788 3.3888019 4.0286093 1.7911605 4.3466359 -2220.7788 0 376900 -2220.7788 -2220.7788 0.34802292 -0.11987208 0.38583074 0.7781101 -2220.7788 0 377000 -2220.7788 -2220.7788 -0.13160035 -0.17421843 -0.15619334 -0.064389285 -2220.7788 0 377100 -2220.7788 -2220.7788 -1.9586992e-05 -0.00062971082 0.00060438517 -3.3435326e-05 -2220.7788 0 377200 -2220.7788 -2220.7788 -4.4464926e-10 2.4579298e-07 7.2601785e-08 -3.1972871e-07 -2220.7788 0 377213 -2220.7788 -2220.7788 2.9785332e-07 2.5264189e-07 2.1157042e-07 4.2934767e-07 -2220.7788 0 Loop time of 1.55304 on 1 procs for 848 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 = -2220.70951459 -2220.77880749 -2220.77880749 Force two-norm initial, final = 16.1677 7.01812e-10 Force max component initial, final = 14.8926 4.07357e-10 Final line search alpha, max atom move = 1 4.07357e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0882 | 1.0882 | 1.0882 | 0.0 | 70.07 Neigh | 0.27032 | 0.27032 | 0.27032 | 0.0 | 17.41 Comm | 0.062664 | 0.062664 | 0.062664 | 0.0 | 4.03 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.06 Other | | 0.1307 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 261 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377213 -2219.9377 -2219.9377 4517.4915 996.78417 -398.06931 12953.76 -2219.9377 0 377300 -2219.9838 -2219.9838 243.8723 303.89314 252.01344 175.71032 -2219.9838 0 377400 -2219.9842 -2219.9842 13.32209 24.767159 -31.926854 47.125966 -2219.9842 0 377500 -2219.9842 -2219.9842 1.1591977 2.067871 0.39129043 1.0184316 -2219.9842 0 377600 -2219.9842 -2219.9842 -0.33107049 1.7882255 -0.81655846 -1.9648785 -2219.9842 0 377700 -2219.9842 -2219.9842 1.4567143 -0.06034175 3.847876 0.58260862 -2219.9842 0 377715 -2219.9842 -2219.9842 0.45466344 0.4188064 0.69314604 0.25203787 -2219.9842 0 Loop time of 1.05286 on 1 procs for 502 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 = -2219.93774542 -2219.98419698 -2219.98419698 Force two-norm initial, final = 12.9088 0.000951072 Force max component initial, final = 12.2948 0.000658087 Final line search alpha, max atom move = 1 0.000658087 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73746 | 0.73746 | 0.73746 | 0.0 | 70.04 Neigh | 0.18725 | 0.18725 | 0.18725 | 0.0 | 17.78 Comm | 0.038682 | 0.038682 | 0.038682 | 0.0 | 3.67 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.05 Other | | 0.08886 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59882 ave 59882 max 59882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59882 Ave neighs/atom = 516.224 Neighbor list builds = 186 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377715 -2218.7661 -2218.7661 6431.4803 -2535.5195 2690.3339 19139.626 -2218.7661 0 377800 -2218.8619 -2218.8619 498.06218 1371.1495 -1113.1942 1236.2312 -2218.8619 0 377900 -2218.8633 -2218.8633 -42.438931 -14.944189 -94.356502 -18.016103 -2218.8633 0 378000 -2218.8634 -2218.8634 -39.679949 -106.16095 53.897402 -66.776297 -2218.8634 0 378100 -2218.8634 -2218.8634 0.82699543 0.69152541 1.074377 0.71508391 -2218.8634 0 378200 -2218.8634 -2218.8634 -3.9484277 -3.0239098 -4.3826924 -4.4386809 -2218.8634 0 378300 -2218.8634 -2218.8634 -2.1321022 -1.7810305 -0.85161617 -3.7636598 -2218.8634 0 378400 -2218.8634 -2218.8634 0.025122284 0.10422799 0.088977867 -0.117839 -2218.8634 0 378436 -2218.8634 -2218.8634 -0.030965709 -0.035472634 -0.038671155 -0.018753337 -2218.8634 0 Loop time of 2.20849 on 1 procs for 721 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 = -2218.76609831 -2218.86336459 -2218.86336459 Force two-norm initial, final = 19.3286 5.46937e-05 Force max component initial, final = 18.1708 3.6725e-05 Final line search alpha, max atom move = 1 3.6725e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5418 | 1.5418 | 1.5418 | 0.0 | 69.81 Neigh | 0.4656 | 0.4656 | 0.4656 | 0.0 | 21.08 Comm | 0.053944 | 0.053944 | 0.053944 | 0.0 | 2.44 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.04 Other | | 0.1461 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 212 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378436 -2217.7126 -2217.7126 6072.0478 -2434.0879 2409.7208 18240.511 -2217.7126 0 378500 -2217.7976 -2217.7976 -1160.7957 -1918.2147 -1574.7566 10.584097 -2217.7976 0 378600 -2217.8009 -2217.8009 -10.066981 60.9355 -109.47444 18.337999 -2217.8009 0 378700 -2217.801 -2217.801 -53.861101 -77.265305 -70.679723 -13.638275 -2217.801 0 378800 -2217.801 -2217.801 -7.3283836 -3.5510039 -11.080016 -7.3541306 -2217.801 0 378900 -2217.801 -2217.801 -0.20500869 -0.51834034 3.4878022 -3.5844879 -2217.801 0 379000 -2217.801 -2217.801 0.067378532 0.41973075 -0.077575531 -0.14001963 -2217.801 0 379100 -2217.801 -2217.801 0.0014816293 0.0038465079 -0.00075287084 0.0013512509 -2217.801 0 379157 -2217.801 -2217.801 -0.0011089945 -0.0017035838 -0.00048080183 -0.0011425978 -2217.801 0 Loop time of 1.49294 on 1 procs for 721 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 = -2217.71262034 -2217.80096502 -2217.80096502 Force two-norm initial, final = 18.4071 2.02087e-06 Force max component initial, final = 17.3238 1.61872e-06 Final line search alpha, max atom move = 1 1.61872e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0264 | 1.0264 | 1.0264 | 0.0 | 68.75 Neigh | 0.28903 | 0.28903 | 0.28903 | 0.0 | 19.36 Comm | 0.052801 | 0.052801 | 0.052801 | 0.0 | 3.54 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.05 Other | | 0.1238 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59876 ave 59876 max 59876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59876 Ave neighs/atom = 516.172 Neighbor list builds = 215 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379157 -2216.7922 -2216.7922 5464.7049 -2096.6186 2072.6159 16418.117 -2216.7922 0 379200 -2216.8576 -2216.8576 1450.5097 2269.5077 1986.2343 95.787074 -2216.8576 0 379300 -2216.8627 -2216.8627 -18.987963 36.487149 -80.099194 -13.351844 -2216.8627 0 379400 -2216.8627 -2216.8627 52.657147 2.0979487 95.374257 60.499234 -2216.8627 0 379500 -2216.8627 -2216.8627 -2.2005169 -6.3747028 1.2600705 -1.4869185 -2216.8627 0 379600 -2216.8627 -2216.8627 0.021063451 0.82292095 -0.5090569 -0.25067371 -2216.8627 0 379700 -2216.8627 -2216.8627 0.3876625 0.020448841 0.36624064 0.77629802 -2216.8627 0 379796 -2216.8627 -2216.8627 0.001530386 0.0095216951 -0.0010283532 -0.0039021839 -2216.8627 0 Loop time of 1.23912 on 1 procs for 639 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 = -2216.7921996 -2216.86274953 -2216.86274953 Force two-norm initial, final = 16.5279 2.11872e-05 Force max component initial, final = 15.5987 9.0502e-06 Final line search alpha, max atom move = 1 9.0502e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83787 | 0.83787 | 0.83787 | 0.0 | 67.62 Neigh | 0.23186 | 0.23186 | 0.23186 | 0.0 | 18.71 Comm | 0.049546 | 0.049546 | 0.049546 | 0.0 | 4.00 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.06 Other | | 0.119 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 212 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379796 -2216.032 -2216.032 4554.3474 -1695.4722 1695.3212 13663.193 -2216.032 0 379800 -2216.0478 -2216.0478 -11914.899 -18348.86 -18585.292 1189.4545 -2216.0478 0 379900 -2216.0809 -2216.0809 -39.496332 -160.73645 191.9592 -149.71175 -2216.0809 0 380000 -2216.0815 -2216.0815 -14.398973 -15.189045 -32.952916 4.9450408 -2216.0815 0 380100 -2216.0815 -2216.0815 20.604834 11.030858 17.658821 33.124825 -2216.0815 0 380200 -2216.0815 -2216.0815 0.54770238 -2.7983528 1.508087 2.9333729 -2216.0815 0 380300 -2216.0815 -2216.0815 -0.24550027 -0.32177052 -0.094622395 -0.3201079 -2216.0815 0 380400 -2216.0815 -2216.0815 -0.80730965 -0.42681635 -1.3098378 -0.68527482 -2216.0815 0 380422 -2216.0815 -2216.0815 -0.49747764 -0.053777315 -0.70618014 -0.73247546 -2216.0815 0 Loop time of 2.02779 on 1 procs for 626 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 = -2216.03200903 -2216.0815319 -2216.0815319 Force two-norm initial, final = 13.747 0.00125912 Force max component initial, final = 12.9857 0.000696143 Final line search alpha, max atom move = 1 0.000696143 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3966 | 1.3966 | 1.3966 | 0.0 | 68.88 Neigh | 0.41536 | 0.41536 | 0.41536 | 0.0 | 20.48 Comm | 0.082774 | 0.082774 | 0.082774 | 0.0 | 4.08 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.04 Other | | 0.1321 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59820 ave 59820 max 59820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59820 Ave neighs/atom = 515.69 Neighbor list builds = 219 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380422 -2215.4418 -2215.4418 3537.9289 -1372.9579 1297.0358 10689.709 -2215.4418 0 380500 -2215.4717 -2215.4717 -14.472622 176.52363 -90.193669 -129.74782 -2215.4717 0 380600 -2215.4723 -2215.4723 -68.545983 -93.495179 -75.881804 -36.260968 -2215.4723 0 380700 -2215.4723 -2215.4723 -10.964818 -6.3390133 -10.28477 -16.27067 -2215.4723 0 380800 -2215.4723 -2215.4723 2.213536 3.563996 1.2778583 1.7987537 -2215.4723 0 380900 -2215.4723 -2215.4723 0.062399116 -0.17798859 0.11521921 0.24996673 -2215.4723 0 380993 -2215.4723 -2215.4723 -0.00046660845 -0.00020417133 -0.0036963844 0.0025007304 -2215.4723 0 Loop time of 1.41466 on 1 procs for 571 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 = -2215.44178952 -2215.4723153 -2215.4723153 Force two-norm initial, final = 10.7529 9.17999e-06 Force max component initial, final = 10.1626 3.51485e-06 Final line search alpha, max atom move = 1 3.51485e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.021 | 1.021 | 1.021 | 0.0 | 72.17 Neigh | 0.21085 | 0.21085 | 0.21085 | 0.0 | 14.90 Comm | 0.050472 | 0.050472 | 0.050472 | 0.0 | 3.57 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.05 Other | | 0.1315 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59815 ave 59815 max 59815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59815 Ave neighs/atom = 515.647 Neighbor list builds = 163 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 : 380993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380993 -2215.0251 -2215.0251 2481.9913 -1048.0787 889.89917 7604.1533 -2215.0251 0 381000 -2215.0354 -2215.0354 570.53769 495.79182 230.72827 985.09298 -2215.0354 0 381100 -2215.0406 -2215.0406 -71.928841 -261.42502 274.14322 -228.50472 -2215.0406 0 381200 -2215.0406 -2215.0406 -36.083569 -7.4351468 -59.182042 -41.633517 -2215.0406 0 381300 -2215.0406 -2215.0406 -9.0820257 -9.1223288 -10.949113 -7.1746352 -2215.0406 0 381400 -2215.0406 -2215.0406 -0.08854279 -2.4134059 8.8892459 -6.7414683 -2215.0406 0 381500 -2215.0406 -2215.0406 0.24275319 0.19756523 0.89295244 -0.36225809 -2215.0406 0 381600 -2215.0406 -2215.0406 -0.12492551 0.40639222 0.0091792301 -0.79034798 -2215.0406 0 381700 -2215.0406 -2215.0406 -0.028145529 -0.46986795 0.26261086 0.1228205 -2215.0406 0 381800 -2215.0406 -2215.0406 -0.00051589007 -0.00050423577 -7.3093705e-05 -0.00097034074 -2215.0406 0 381900 -2215.0406 -2215.0406 -6.4848189e-05 -3.6726727e-05 -0.00013600549 -2.1812349e-05 -2215.0406 0 381907 -2215.0406 -2215.0406 4.4046665e-05 3.7679099e-05 -7.1255403e-05 0.0001657163 -2215.0406 0 Loop time of 2.21855 on 1 procs for 914 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 = -2215.02506768 -2215.04061771 -2215.04061771 Force two-norm initial, final = 7.65021 1.7571e-07 Force max component initial, final = 7.23086 1.5758e-07 Final line search alpha, max atom move = 1 1.5758e-07 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5507 | 1.5507 | 1.5507 | 0.0 | 69.90 Neigh | 0.32565 | 0.32565 | 0.32565 | 0.0 | 14.68 Comm | 0.12037 | 0.12037 | 0.12037 | 0.0 | 5.43 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.06 Other | | 0.2203 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 200 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381907 -2214.7829 -2214.7829 1454.9677 -564.5799 526.01801 4403.4651 -2214.7829 0 382000 -2214.7883 -2214.7883 56.586511 62.873721 -10.565115 117.45093 -2214.7883 0 382100 -2214.7884 -2214.7884 17.803159 55.787048 -8.6422549 6.2646832 -2214.7884 0 382200 -2214.7884 -2214.7884 -0.19582901 -0.78391119 2.7446697 -2.5482455 -2214.7884 0 382300 -2214.7884 -2214.7884 -0.035689951 0.28178829 -0.27218559 -0.11667255 -2214.7884 0 382333 -2214.7884 -2214.7884 -0.026131889 0.10178549 -0.059576704 -0.12060446 -2214.7884 0 Loop time of 1.01185 on 1 procs for 426 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 = -2214.78286401 -2214.78836738 -2214.78836738 Force two-norm initial, final = 4.43201 0.000169633 Force max component initial, final = 4.188 0.000114703 Final line search alpha, max atom move = 1 0.000114703 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67453 | 0.67453 | 0.67453 | 0.0 | 66.66 Neigh | 0.20898 | 0.20898 | 0.20898 | 0.0 | 20.65 Comm | 0.040154 | 0.040154 | 0.040154 | 0.0 | 3.97 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.05 Other | | 0.08753 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 156 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 : 382333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382333 -2214.7146 -2214.7146 417.70243 -198.67897 140.57839 1311.2079 -2214.7146 0 382400 -2214.7153 -2214.7153 -0.66655759 6.1556696 22.927592 -31.082934 -2214.7153 0 382500 -2214.7153 -2214.7153 -8.2564701 12.672833 -3.0642227 -34.378021 -2214.7153 0 382600 -2214.7153 -2214.7153 -0.74495513 4.1812498 -1.3252081 -5.0909071 -2214.7153 0 382700 -2214.7153 -2214.7153 0.92162131 0.09824563 1.4193772 1.2472411 -2214.7153 0 382800 -2214.7153 -2214.7153 -0.097857366 -0.082207217 -0.061916166 -0.14944871 -2214.7153 0 382812 -2214.7153 -2214.7153 -0.031171618 0.053632311 -0.061267274 -0.085879893 -2214.7153 0 Loop time of 1.1381 on 1 procs for 479 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 = -2214.71459748 -2214.71529895 -2214.71529895 Force two-norm initial, final = 1.34102 0.000161688 Force max component initial, final = 1.24717 8.16857e-05 Final line search alpha, max atom move = 1 8.16857e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81831 | 0.81831 | 0.81831 | 0.0 | 71.90 Neigh | 0.17994 | 0.17994 | 0.17994 | 0.0 | 15.81 Comm | 0.041228 | 0.041228 | 0.041228 | 0.0 | 3.62 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.05 Other | | 0.09785 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 132 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382812 -2214.8197 -2214.8197 -603.74337 305.42191 -241.72187 -1874.9301 -2214.8197 0 382900 -2214.8207 -2214.8207 -8.8149455 29.446709 -49.212433 -6.6791129 -2214.8207 0 383000 -2214.8208 -2214.8208 -14.407904 -8.6739462 -20.143636 -14.40613 -2214.8208 0 383100 -2214.8208 -2214.8208 2.0791466 11.919493 -10.522218 4.8401647 -2214.8208 0 383200 -2214.8208 -2214.8208 0.84963653 1.3876605 1.6382531 -0.47700395 -2214.8208 0 383300 -2214.8208 -2214.8208 0.31817539 0.56998992 0.53425428 -0.14971803 -2214.8208 0 383400 -2214.8208 -2214.8208 0.44464544 0.48258148 0.06973225 0.78162257 -2214.8208 0 383500 -2214.8208 -2214.8208 0.25190843 0.46174955 0.42320258 -0.12922686 -2214.8208 0 383600 -2214.8208 -2214.8208 0.13706258 0.064895179 0.40143886 -0.055146291 -2214.8208 0 383700 -2214.8208 -2214.8208 0.010060102 0.025409807 0.20357852 -0.19880802 -2214.8208 0 383800 -2214.8208 -2214.8208 0.003481849 0.044643161 0.020439588 -0.054637202 -2214.8208 0 383887 -2214.8208 -2214.8208 -0.020661772 0.0086239908 -0.10504221 0.034432905 -2214.8208 0 Loop time of 2.09462 on 1 procs for 1075 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 = -2214.8196574 -2214.82076157 -2214.82076157 Force two-norm initial, final = 1.90008 0.000108704 Force max component initial, final = 1.78342 9.99115e-05 Final line search alpha, max atom move = 1 9.99115e-05 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6413 | 1.6413 | 1.6413 | 0.0 | 78.36 Neigh | 0.15279 | 0.15279 | 0.15279 | 0.0 | 7.29 Comm | 0.078943 | 0.078943 | 0.078943 | 0.0 | 3.77 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0013666 | 0.0013666 | 0.0013666 | 0.0 | 0.07 Other | | 0.2199 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 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 : 383887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383887 -2215.0985 -2215.0985 -1540.9203 648.80293 -550.76426 -4720.7996 -2215.0985 0 383900 -2215.1038 -2215.1038 -14.219937 4.7176529 73.51173 -120.88919 -2215.1038 0 384000 -2215.105 -2215.105 -43.014543 22.525569 -1.0433762 -150.52582 -2215.105 0 384100 -2215.105 -2215.105 9.3989283 25.424481 -3.5734688 6.3457722 -2215.105 0 384200 -2215.105 -2215.105 2.1437826 2.3800295 2.3975271 1.6537912 -2215.105 0 384300 -2215.105 -2215.105 0.34864194 -2.4875291 1.2810675 2.2523874 -2215.105 0 384400 -2215.105 -2215.105 0.15321431 0.54666119 0.28860489 -0.37562315 -2215.105 0 384500 -2215.105 -2215.105 0.041130852 0.046329704 -0.03223507 0.10929792 -2215.105 0 384600 -2215.105 -2215.105 8.3011666e-05 0.00078173776 0.00044174345 -0.00097444621 -2215.105 0 384612 -2215.105 -2215.105 0.0099564326 -0.012993505 0.031464043 0.01139876 -2215.105 0 Loop time of 1.61215 on 1 procs for 725 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 = -2215.09848652 -2215.10503906 -2215.10503906 Force two-norm initial, final = 4.75146 3.52294e-05 Force max component initial, final = 4.49019 2.99241e-05 Final line search alpha, max atom move = 1 2.99241e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1398 | 1.1398 | 1.1398 | 0.0 | 70.70 Neigh | 0.20688 | 0.20688 | 0.20688 | 0.0 | 12.83 Comm | 0.059588 | 0.059588 | 0.059588 | 0.0 | 3.70 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.02 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.06 Other | | 0.2047 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59734 ave 59734 max 59734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59734 Ave neighs/atom = 514.948 Neighbor list builds = 162 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384612 -2215.5511 -2215.5511 -2500.8672 992.62102 -885.81585 -7609.4068 -2215.5511 0 384700 -2215.5677 -2215.5677 -205.60176 -249.75516 -245.20514 -121.84498 -2215.5677 0 384800 -2215.568 -2215.568 -16.823968 3.6959372 10.464229 -64.632071 -2215.568 0 384900 -2215.568 -2215.568 5.2930843 35.455097 -28.973203 9.3973593 -2215.568 0 385000 -2215.568 -2215.568 -0.36017068 -1.9581078 1.2797169 -0.40212112 -2215.568 0 385100 -2215.568 -2215.568 0.25790852 0.37410827 1.1132053 -0.71358803 -2215.568 0 385200 -2215.568 -2215.568 0.03863944 -0.069721974 0.17138581 0.014254483 -2215.568 0 385300 -2215.568 -2215.568 0.15341628 0.21329823 0.0039851604 0.24296545 -2215.568 0 385341 -2215.568 -2215.568 -0.072048178 -0.11803481 -0.044102611 -0.054007116 -2215.568 0 Loop time of 1.68851 on 1 procs for 729 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 = -2215.55110657 -2215.56798977 -2215.56798977 Force two-norm initial, final = 7.64442 0.000131498 Force max component initial, final = 7.2369 0.000112234 Final line search alpha, max atom move = 1 0.000112234 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2052 | 1.2052 | 1.2052 | 0.0 | 71.37 Neigh | 0.2505 | 0.2505 | 0.2505 | 0.0 | 14.84 Comm | 0.063253 | 0.063253 | 0.063253 | 0.0 | 3.75 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.05 Other | | 0.1685 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 187 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385341 -2216.1765 -2216.1765 -3349.2749 1285.1971 -1183.8989 -10149.123 -2216.1765 0 385400 -2216.2062 -2216.2062 -111.56923 -95.344945 -200.96155 -38.401191 -2216.2062 0 385500 -2216.2076 -2216.2076 -18.464167 -27.174235 11.665521 -39.883787 -2216.2076 0 385600 -2216.2077 -2216.2077 -5.5598334 -3.9974466 -11.192465 -1.4895886 -2216.2077 0 385700 -2216.2077 -2216.2077 -6.4268207 -5.6462248 -8.7993262 -4.834911 -2216.2077 0 385800 -2216.2077 -2216.2077 -0.37171296 0.43724359 -0.759184 -0.79319847 -2216.2077 0 385900 -2216.2077 -2216.2077 -0.2882724 -0.260673 -0.22001703 -0.38412716 -2216.2077 0 385998 -2216.2077 -2216.2077 -0.24030549 -0.44880954 -0.09538414 -0.17672279 -2216.2077 0 Loop time of 1.50696 on 1 procs for 657 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 = -2216.17647508 -2216.20767869 -2216.20767869 Force two-norm initial, final = 10.203 0.000619765 Force max component initial, final = 9.65057 0.000426645 Final line search alpha, max atom move = 1 0.000426645 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.029 | 1.029 | 1.029 | 0.0 | 68.28 Neigh | 0.26665 | 0.26665 | 0.26665 | 0.0 | 17.69 Comm | 0.071691 | 0.071691 | 0.071691 | 0.0 | 4.76 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.06 Other | | 0.1386 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59753 ave 59753 max 59753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59753 Ave neighs/atom = 515.112 Neighbor list builds = 204 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385998 -2216.969 -2216.969 -4183.0402 1559.2256 -1513.8289 -12594.517 -2216.969 0 386000 -2216.972 -2216.972 -2078.4231 -3401.6651 -2845.6526 12.048423 -2216.972 0 386100 -2217.0173 -2217.0173 -73.774152 -126.07945 -81.768719 -13.474286 -2217.0173 0 386200 -2217.0178 -2217.0178 -0.53561815 0.20001272 -1.631183 -0.17568416 -2217.0178 0 386300 -2217.0178 -2217.0178 -7.3146383 2.9516867 -58.266916 33.371314 -2217.0178 0 386400 -2217.0178 -2217.0178 -0.63337562 -0.95256786 -0.4870829 -0.4604761 -2217.0178 0 386481 -2217.0178 -2217.0178 0.080470796 0.32840674 -0.28549066 0.19849631 -2217.0178 0 Loop time of 1.26879 on 1 procs for 483 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 = -2216.96903351 -2217.01782012 -2217.01782012 Force two-norm initial, final = 12.6618 0.00047098 Force max component initial, final = 11.973 0.00031209 Final line search alpha, max atom move = 1 0.00031209 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8063 | 0.8063 | 0.8063 | 0.0 | 63.55 Neigh | 0.3002 | 0.3002 | 0.3002 | 0.0 | 23.66 Comm | 0.04709 | 0.04709 | 0.04709 | 0.0 | 3.71 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.05 Other | | 0.1144 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59759 ave 59759 max 59759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59759 Ave neighs/atom = 515.164 Neighbor list builds = 206 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386481 -2217.9139 -2217.9139 -4801.5047 1912.4098 -1757.1502 -14559.774 -2217.9139 0 386500 -2217.9712 -2217.9712 6.0573913 329.82601 105.07453 -416.72836 -2217.9712 0 386600 -2217.9805 -2217.9805 -24.460207 -118.42589 96.601823 -51.556553 -2217.9805 0 386700 -2217.981 -2217.981 -6.3315465 2.8874862 -20.365023 -1.5171026 -2217.981 0 386800 -2217.981 -2217.981 -10.300139 -16.978057 8.4433008 -22.365659 -2217.981 0 386900 -2217.981 -2217.981 0.5062003 0.096068185 0.71662693 0.7059058 -2217.981 0 387000 -2217.981 -2217.981 0.50739621 0.27094184 0.53658565 0.71466113 -2217.981 0 387100 -2217.981 -2217.981 0.021339163 -0.24132998 0.23233471 0.073012763 -2217.981 0 387200 -2217.981 -2217.981 -0.14764589 -0.13709265 0.10442787 -0.41027291 -2217.981 0 387300 -2217.981 -2217.981 0.0023567125 0.0032853211 -0.003459447 0.0072442634 -2217.981 0 387400 -2217.981 -2217.981 3.8204554e-05 0.00018725462 3.0684126e-05 -0.00010332508 -2217.981 0 387497 -2217.981 -2217.981 -1.4420831e-05 -1.9444096e-05 -9.499985e-06 -1.431841e-05 -2217.981 0 Loop time of 2.24355 on 1 procs for 1016 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.91388493 -2217.9810111 -2217.9810111 Force two-norm initial, final = 14.6591 2.85587e-08 Force max component initial, final = 13.8371 1.84712e-08 Final line search alpha, max atom move = 1 1.84712e-08 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6807 | 1.6807 | 1.6807 | 0.0 | 74.91 Neigh | 0.24609 | 0.24609 | 0.24609 | 0.0 | 10.97 Comm | 0.079246 | 0.079246 | 0.079246 | 0.0 | 3.53 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.06 Other | | 0.236 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 178 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387497 -2218.9779 -2218.9779 -5348.0386 2047.0257 -2086.9473 -16004.194 -2218.9779 0 387500 -2218.9908 -2218.9908 1563.7184 -12775.341 413.55487 17052.941 -2218.9908 0 387600 -2219.0594 -2219.0594 75.781486 -10.514631 -64.992812 302.8519 -2219.0594 0 387700 -2219.0599 -2219.0599 -1.1220574 -5.227562 -9.0881909 10.949581 -2219.0599 0 387800 -2219.0599 -2219.0599 -7.7161459 -11.693117 -22.935818 11.480497 -2219.0599 0 387900 -2219.0599 -2219.0599 -22.07 0.37914457 -45.536405 -21.052739 -2219.0599 0 388000 -2219.0599 -2219.0599 0.078289065 -0.63561 0.43548786 0.43498933 -2219.0599 0 388100 -2219.0599 -2219.0599 0.019505341 0.051321623 -0.061594967 0.068789369 -2219.0599 0 388200 -2219.0599 -2219.0599 0.01436617 0.022500079 0.0013308698 0.019267561 -2219.0599 0 388300 -2219.0599 -2219.0599 1.1023164e-05 0.00032419211 0.00039634122 -0.00068746384 -2219.0599 0 388338 -2219.0599 -2219.0599 2.8288613e-07 -5.5361867e-06 3.9193679e-06 2.4654772e-06 -2219.0599 0 Loop time of 1.88476 on 1 procs for 841 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 = -2218.97788232 -2219.05987113 -2219.05987113 Force two-norm initial, final = 16.1262 8.169e-09 Force max component initial, final = 15.2046 5.25709e-09 Final line search alpha, max atom move = 1 5.25709e-09 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3334 | 1.3334 | 1.3334 | 0.0 | 70.75 Neigh | 0.29386 | 0.29386 | 0.29386 | 0.0 | 15.59 Comm | 0.080842 | 0.080842 | 0.080842 | 0.0 | 4.29 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.06 Other | | 0.1754 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 228 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388338 -2220.0947 -2220.0947 -5564.7671 2133.5987 -2350.6067 -16477.293 -2220.0947 0 388400 -2220.1789 -2220.1789 -64.698885 352.21566 -532.73875 -13.573566 -2220.1789 0 388500 -2220.1821 -2220.1821 -10.014125 -19.54075 -33.722617 23.220992 -2220.1821 0 388600 -2220.1822 -2220.1822 17.235349 -62.749206 114.838 -0.38275223 -2220.1822 0 388700 -2220.1822 -2220.1822 -1.5507243 -3.0101123 -0.94015228 -0.70190835 -2220.1822 0 388800 -2220.1822 -2220.1822 -1.1018787 -1.7199038 -0.95706568 -0.6286665 -2220.1822 0 388900 -2220.1822 -2220.1822 -0.23530528 -0.46948892 -0.56058399 0.32415706 -2220.1822 0 389000 -2220.1822 -2220.1822 -0.029355383 0.29269584 -0.33453897 -0.046223021 -2220.1822 0 389100 -2220.1822 -2220.1822 -0.017266852 -0.026719232 0.13751739 -0.16259871 -2220.1822 0 389200 -2220.1822 -2220.1822 0.006843325 0.0082005491 0.0040280166 0.0083014094 -2220.1822 0 389300 -2220.1822 -2220.1822 -7.9714605e-05 0.0021015275 -0.00027011239 -0.0020705589 -2220.1822 0 389400 -2220.1822 -2220.1822 7.2403526e-06 7.1236241e-06 6.9561129e-06 7.6413208e-06 -2220.1822 0 389445 -2220.1822 -2220.1822 9.5298281e-08 2.4946109e-07 -1.6055646e-07 1.9699021e-07 -2220.1822 0 Loop time of 3.35206 on 1 procs for 1107 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 = -2220.09469566 -2220.18215953 -2220.18215953 Force two-norm initial, final = 16.6287 5.80131e-10 Force max component initial, final = 15.6483 2.36789e-10 Final line search alpha, max atom move = 1 2.36789e-10 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5984 | 2.5984 | 2.5984 | 0.0 | 77.52 Neigh | 0.33793 | 0.33793 | 0.33793 | 0.0 | 10.08 Comm | 0.099962 | 0.099962 | 0.099962 | 0.0 | 2.98 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.01 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.04 Other | | 0.3142 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59766 ave 59766 max 59766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59766 Ave neighs/atom = 515.224 Neighbor list builds = 261 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389445 -2221.1524 -2221.1524 -5130.7244 2196.0897 -2412.696 -15175.567 -2221.1524 0 389500 -2221.2259 -2221.2259 -804.20451 -845.35863 -1521.3077 -45.947205 -2221.2259 0 389600 -2221.2277 -2221.2277 -66.840694 -122.46974 -23.936067 -54.116274 -2221.2277 0 389700 -2221.2278 -2221.2278 5.6707961 8.4636793 -4.6825819 13.231291 -2221.2278 0 389800 -2221.2278 -2221.2278 -0.63447687 -1.585537 -3.1241318 2.8062381 -2221.2278 0 389900 -2221.2278 -2221.2278 -0.40263721 -0.44981912 -0.38417565 -0.37391685 -2221.2278 0 390000 -2221.2278 -2221.2278 0.016926699 -0.066992845 0.15788076 -0.04010782 -2221.2278 0 390034 -2221.2278 -2221.2278 0.0023572674 0.075504292 -0.022533849 -0.045898642 -2221.2278 0 Loop time of 2.308 on 1 procs for 589 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.1524337 -2221.227759 -2221.227759 Force two-norm initial, final = 15.3876 0.000105685 Force max component initial, final = 14.4066 7.16429e-05 Final line search alpha, max atom move = 1 7.16429e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6635 | 1.6635 | 1.6635 | 0.0 | 72.08 Neigh | 0.37375 | 0.37375 | 0.37375 | 0.0 | 16.19 Comm | 0.11845 | 0.11845 | 0.11845 | 0.0 | 5.13 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.03 Other | | 0.1514 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 196 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390034 -2221.9802 -2221.9802 -3891.3083 2120.9573 -2275.4285 -11519.454 -2221.9802 0 390100 -2222.0238 -2222.0238 24.04609 745.78485 -39.026061 -634.62052 -2222.0238 0 390200 -2222.0248 -2222.0248 32.022421 27.629848 31.953415 36.484001 -2222.0248 0 390300 -2222.0249 -2222.0249 2.3518499 -17.326474 0.64799735 23.734027 -2222.0249 0 390400 -2222.0249 -2222.0249 -1.2475495 -0.82253534 -1.3374559 -1.5826573 -2222.0249 0 390500 -2222.0249 -2222.0249 1.7102138 -1.0133448 3.5294335 2.6145528 -2222.0249 0 390600 -2222.0249 -2222.0249 0.014835355 0.48707818 -0.057615823 -0.38495629 -2222.0249 0 390700 -2222.0249 -2222.0249 -0.016657125 -0.050154089 0.095213957 -0.095031242 -2222.0249 0 390800 -2222.0249 -2222.0249 0.00051747124 0.0012808416 0.0019536927 -0.0016821206 -2222.0249 0 390900 -2222.0249 -2222.0249 0.00022164391 0.00072510445 -0.0018974679 0.0018372951 -2222.0249 0 391000 -2222.0249 -2222.0249 -0.00093679146 -0.00084440343 -6.9754086e-05 -0.0018962169 -2222.0249 0 391061 -2222.0249 -2222.0249 0.00049410512 -0.00024549887 0.00083521886 0.00089259536 -2222.0249 0 Loop time of 1.86875 on 1 procs for 1027 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 = -2221.98017407 -2222.02493663 -2222.02493663 Force two-norm initial, final = 11.8369 1.21824e-06 Force max component initial, final = 10.9321 8.47134e-07 Final line search alpha, max atom move = 1 8.47134e-07 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4215 | 1.4215 | 1.4215 | 0.0 | 76.07 Neigh | 0.2138 | 0.2138 | 0.2138 | 0.0 | 11.44 Comm | 0.06879 | 0.06879 | 0.06879 | 0.0 | 3.68 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.06 Other | | 0.1634 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 203 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391061 -2222.3754 -2222.3754 -1802.0609 1892.9247 -1938.4981 -5360.6091 -2222.3754 0 391100 -2222.3856 -2222.3856 -455.24756 -762.59462 33.673849 -636.82192 -2222.3856 0 391200 -2222.3863 -2222.3863 -146.84403 -202.86152 -88.533152 -149.13743 -2222.3863 0 391300 -2222.3863 -2222.3863 18.669176 39.246179 -101.68898 118.45033 -2222.3863 0 391400 -2222.3864 -2222.3864 -4.1995407 7.563995 -11.427065 -8.7355522 -2222.3864 0 391500 -2222.3864 -2222.3864 0.5771737 0.6345965 -0.21073774 1.3076623 -2222.3864 0 391600 -2222.3864 -2222.3864 0.2348917 0.16438045 0.17806394 0.36223071 -2222.3864 0 391700 -2222.3864 -2222.3864 0.57723852 0.37875246 0.35744004 0.99552307 -2222.3864 0 391757 -2222.3864 -2222.3864 -0.12363644 -0.10119659 -0.08142537 -0.18828737 -2222.3864 0 Loop time of 1.39278 on 1 procs for 696 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 = -2222.37539151 -2222.38637846 -2222.38637846 Force two-norm initial, final = 5.95468 0.000398509 Force max component initial, final = 5.086 0.000178648 Final line search alpha, max atom move = 1 0.000178648 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96986 | 0.96986 | 0.96986 | 0.0 | 69.63 Neigh | 0.25611 | 0.25611 | 0.25611 | 0.0 | 18.39 Comm | 0.052451 | 0.052451 | 0.052451 | 0.0 | 3.77 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.05 Other | | 0.1135 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 218 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391757 -2222.1824 -2222.1824 1103.7105 1486.1189 -1163.0913 2988.1039 -2222.1824 0 391800 -2222.1866 -2222.1866 30.707921 20.547328 17.524901 54.051534 -2222.1866 0 391900 -2222.1869 -2222.1869 3.5958649 12.857892 -35.886812 33.816515 -2222.1869 0 392000 -2222.1869 -2222.1869 31.966968 26.571102 47.034025 22.295776 -2222.1869 0 392100 -2222.1869 -2222.1869 2.0530165 -2.1093863 4.5876109 3.6808249 -2222.1869 0 392192 -2222.1869 -2222.1869 0.19695626 0.54151015 0.42297131 -0.37361267 -2222.1869 0 Loop time of 0.834908 on 1 procs for 435 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.18236668 -2222.18694846 -2222.18694846 Force two-norm initial, final = 3.54848 0.00102196 Force max component initial, final = 2.83472 0.000513728 Final line search alpha, max atom move = 1 0.000513728 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5624 | 0.5624 | 0.5624 | 0.0 | 67.36 Neigh | 0.16976 | 0.16976 | 0.16976 | 0.0 | 20.33 Comm | 0.034024 | 0.034024 | 0.034024 | 0.0 | 4.08 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.05 Other | | 0.06816 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 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 : 392192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392192 -2221.4012 -2221.4012 4074.5779 831.23452 -320.21566 11712.715 -2221.4012 0 392200 -2221.4296 -2221.4296 -2215.8879 -5753.0037 -2193.1032 1298.4432 -2221.4296 0 392300 -2221.4422 -2221.4422 -133.85734 -89.756761 -299.3621 -12.453145 -2221.4422 0 392400 -2221.4424 -2221.4424 -68.439794 -63.375937 -53.608013 -88.335431 -2221.4424 0 392500 -2221.4425 -2221.4425 -3.8848144 2.4910377 -2.5671154 -11.578366 -2221.4425 0 392600 -2221.4425 -2221.4425 23.829441 33.998544 19.763414 17.726363 -2221.4425 0 392700 -2221.4425 -2221.4425 -0.52517099 -2.0887427 -0.46825599 0.98148571 -2221.4425 0 392800 -2221.4425 -2221.4425 0.019999872 0.0051332373 0.032427885 0.022438495 -2221.4425 0 392859 -2221.4425 -2221.4425 -0.012105255 -0.042333061 -0.032077247 0.038094544 -2221.4425 0 Loop time of 1.31384 on 1 procs for 667 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 = -2221.40121052 -2221.44251905 -2221.44251905 Force two-norm initial, final = 11.7039 6.30931e-05 Force max component initial, final = 11.1122 4.0174e-05 Final line search alpha, max atom move = 1 4.0174e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90607 | 0.90607 | 0.90607 | 0.0 | 68.96 Neigh | 0.25234 | 0.25234 | 0.25234 | 0.0 | 19.21 Comm | 0.051667 | 0.051667 | 0.051667 | 0.0 | 3.93 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.05 Other | | 0.1029 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59780 ave 59780 max 59780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59780 Ave neighs/atom = 515.345 Neighbor list builds = 237 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 : 392859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392859 -2220.2029 -2220.2029 6443.1996 97.996591 419.75012 18811.852 -2220.2029 0 392900 -2220.295 -2220.295 -484.38243 -194.89551 -247.42392 -1010.8278 -2220.295 0 393000 -2220.3008 -2220.3008 15.431343 109.14485 -74.354049 11.503229 -2220.3008 0 393100 -2220.3009 -2220.3009 -3.882989 1.173116 1.5057887 -14.327872 -2220.3009 0 393200 -2220.3009 -2220.3009 42.04838 60.237007 25.217779 40.690353 -2220.3009 0 393300 -2220.3009 -2220.3009 -4.6353149 -2.6809329 -11.089468 -0.13554366 -2220.3009 0 393400 -2220.3009 -2220.3009 -0.073856786 -0.043631663 0.62802945 -0.80596815 -2220.3009 0 393402 -2220.3009 -2220.3009 -0.21609423 -0.3949511 -0.19983745 -0.05349414 -2220.3009 0 Loop time of 1.11979 on 1 procs for 543 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.20289965 -2220.30094595 -2220.30094595 Force two-norm initial, final = 18.7178 0.000536393 Force max component initial, final = 17.8515 0.000374966 Final line search alpha, max atom move = 1 0.000374966 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70642 | 0.70642 | 0.70642 | 0.0 | 63.09 Neigh | 0.27851 | 0.27851 | 0.27851 | 0.0 | 24.87 Comm | 0.047338 | 0.047338 | 0.047338 | 0.0 | 4.23 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.05 Other | | 0.08679 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59793 ave 59793 max 59793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59793 Ave neighs/atom = 515.457 Neighbor list builds = 259 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393402 -2218.8158 -2218.8158 7802.8988 -615.17614 890.06178 23133.811 -2218.8158 0 393500 -2218.9547 -2218.9547 -81.662124 -463.32587 288.8052 -70.465702 -2218.9547 0 393600 -2218.9564 -2218.9564 -82.617388 -88.035034 -11.415266 -148.40186 -2218.9564 0 393700 -2218.9564 -2218.9564 -8.6346334 -3.0893909 -6.220411 -16.594098 -2218.9564 0 393800 -2218.9565 -2218.9565 0.12626624 10.779331 4.7835152 -15.184048 -2218.9565 0 393900 -2218.9565 -2218.9565 0.39972401 -1.7164194 1.5335989 1.3819925 -2218.9565 0 394000 -2218.9565 -2218.9565 -0.030740769 -0.31091302 0.50235156 -0.28366085 -2218.9565 0 394100 -2218.9565 -2218.9565 -0.034038148 0.012753185 0.052359324 -0.16722695 -2218.9565 0 394146 -2218.9565 -2218.9565 -0.025288579 0.0444962 -0.009525472 -0.11083647 -2218.9565 0 Loop time of 1.41775 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.81584748 -2218.95645878 -2218.95645878 Force two-norm initial, final = 23.0051 0.000150931 Force max component initial, final = 21.9608 0.000105209 Final line search alpha, max atom move = 1 0.000105209 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94579 | 0.94579 | 0.94579 | 0.0 | 66.71 Neigh | 0.29665 | 0.29665 | 0.29665 | 0.0 | 20.92 Comm | 0.058325 | 0.058325 | 0.058325 | 0.0 | 4.11 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.05 Other | | 0.116 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59812 ave 59812 max 59812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59812 Ave neighs/atom = 515.621 Neighbor list builds = 288 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394146 -2217.4213 -2217.4213 8107.4964 -1147.4965 1097.5869 24372.399 -2217.4213 0 394200 -2217.5665 -2217.5665 -133.85691 51.613982 -384.06263 -69.122078 -2217.5665 0 394300 -2217.5739 -2217.5739 16.450536 11.472307 14.969866 22.909435 -2217.5739 0 394400 -2217.5741 -2217.5741 8.2145553 -45.166677 37.119677 32.690665 -2217.5741 0 394500 -2217.5741 -2217.5741 -2.8512778 -2.8770496 -3.1572285 -2.5195553 -2217.5741 0 394600 -2217.5741 -2217.5741 -0.286489 -0.27143229 -0.49341274 -0.094621964 -2217.5741 0 394700 -2217.5741 -2217.5741 0.93816623 1.148766 1.2099842 0.4557485 -2217.5741 0 394712 -2217.5741 -2217.5741 0.17106953 0.28041229 0.66445796 -0.43166166 -2217.5741 0 Loop time of 1.10984 on 1 procs for 566 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 = -2217.4213416 -2217.57409102 -2217.57409102 Force two-norm initial, final = 24.2504 0.000873437 Force max component initial, final = 23.1469 0.000631311 Final line search alpha, max atom move = 1 0.000631311 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7398 | 0.7398 | 0.7398 | 0.0 | 66.66 Neigh | 0.23407 | 0.23407 | 0.23407 | 0.0 | 21.09 Comm | 0.045906 | 0.045906 | 0.045906 | 0.0 | 4.14 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.05 Other | | 0.08935 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59788 ave 59788 max 59788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59788 Ave neighs/atom = 515.414 Neighbor list builds = 225 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 : 394712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394712 -2216.1236 -2216.1236 7806.9214 -1443.6559 1151.7135 23712.707 -2216.1236 0 394800 -2216.2623 -2216.2623 -1764.7157 -1111.5525 -2826.6796 -1355.9149 -2216.2623 0 394900 -2216.2651 -2216.2651 -4.4815154 -6.6364877 -4.6277194 -2.1803391 -2216.2651 0 395000 -2216.2651 -2216.2651 -6.3548872 -8.1184451 7.2526967 -18.198913 -2216.2651 0 395100 -2216.2651 -2216.2651 -0.49104803 -0.78520287 -0.27876702 -0.4091742 -2216.2651 0 395200 -2216.2651 -2216.2651 -1.1175759 -3.3888136 1.5156261 -1.4795401 -2216.2651 0 395294 -2216.2651 -2216.2651 -0.028693165 -0.28051493 0.32841591 -0.13398048 -2216.2651 0 Loop time of 1.16204 on 1 procs for 582 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 = -2216.1236201 -2216.26511262 -2216.26511262 Force two-norm initial, final = 23.5894 0.000486506 Force max component initial, final = 22.5312 0.000312183 Final line search alpha, max atom move = 1 0.000312183 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83461 | 0.83461 | 0.83461 | 0.0 | 71.82 Neigh | 0.1915 | 0.1915 | 0.1915 | 0.0 | 16.48 Comm | 0.043304 | 0.043304 | 0.043304 | 0.0 | 3.73 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.05 Other | | 0.09188 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 177 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395294 -2214.9746 -2214.9746 6950.4929 -1656.9008 1066.2448 21442.135 -2214.9746 0 395300 -2215.0525 -2215.0525 -690.47305 -577.81892 758.85324 -2252.4535 -2215.0525 0 395400 -2215.0913 -2215.0913 84.253719 -270.35058 282.12781 240.98393 -2215.0913 0 395500 -2215.0914 -2215.0914 -6.4855306 -18.876704 28.16724 -28.747128 -2215.0914 0 395600 -2215.0914 -2215.0914 0.89202862 20.56564 8.1017254 -25.991279 -2215.0914 0 395700 -2215.0914 -2215.0914 1.080024 6.2490972 1.384638 -4.3936633 -2215.0914 0 395800 -2215.0914 -2215.0914 0.39671712 0.73249934 -0.17106007 0.62871208 -2215.0914 0 395900 -2215.0914 -2215.0914 -1.165431 -1.1615969 -0.44997587 -1.8847204 -2215.0914 0 396000 -2215.0914 -2215.0914 -0.070940457 -0.10770792 -0.063243261 -0.041870191 -2215.0914 0 396093 -2215.0914 -2215.0914 0.18848666 0.30681766 0.28291672 -0.024274402 -2215.0914 0 Loop time of 1.62769 on 1 procs for 799 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 = -2214.97462596 -2215.09143268 -2215.09143268 Force two-norm initial, final = 21.3538 0.000408457 Force max component initial, final = 20.3835 0.000291822 Final line search alpha, max atom move = 1 0.000291822 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2067 | 1.2067 | 1.2067 | 0.0 | 74.14 Neigh | 0.22657 | 0.22657 | 0.22657 | 0.0 | 13.92 Comm | 0.057115 | 0.057115 | 0.057115 | 0.0 | 3.51 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.05 Other | | 0.1363 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59783 ave 59783 max 59783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59783 Ave neighs/atom = 515.371 Neighbor list builds = 215 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396093 -2213.9952 -2213.9952 6067.964 -1492.682 983.35862 18713.215 -2213.9952 0 396100 -2214.0544 -2214.0544 1465.3453 1052.3149 486.97307 2856.748 -2214.0544 0 396200 -2214.0835 -2214.0835 -275.28905 -249.76541 -717.37402 141.27227 -2214.0835 0 396300 -2214.0839 -2214.0839 25.697877 36.273701 69.854919 -29.034989 -2214.0839 0 396400 -2214.0839 -2214.0839 -4.0253891 -9.6274837 0.79324046 -3.2419242 -2214.0839 0 396500 -2214.0839 -2214.0839 -0.093178239 -0.033041541 -0.16616845 -0.080324726 -2214.0839 0 396600 -2214.0839 -2214.0839 0.019212414 0.012911588 0.01584794 0.028877713 -2214.0839 0 396700 -2214.0839 -2214.0839 -4.7792405e-05 -0.00032473359 -0.00047596908 0.00065732545 -2214.0839 0 396780 -2214.0839 -2214.0839 -7.8414301e-06 -1.2180772e-05 -1.810328e-05 6.7597614e-06 -2214.0839 0 Loop time of 1.45017 on 1 procs for 687 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 = -2213.99521688 -2214.08390593 -2214.08390593 Force two-norm initial, final = 18.6283 3.182e-08 Force max component initial, final = 17.7972 1.72232e-08 Final line search alpha, max atom move = 1 1.72232e-08 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0322 | 1.0322 | 1.0322 | 0.0 | 71.18 Neigh | 0.24648 | 0.24648 | 0.24648 | 0.0 | 17.00 Comm | 0.064695 | 0.064695 | 0.064695 | 0.0 | 4.46 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.05 Other | | 0.1059 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59815 ave 59815 max 59815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59815 Ave neighs/atom = 515.647 Neighbor list builds = 234 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 : 396780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396780 -2213.1899 -2213.1899 4956.5432 -1456.6125 832.21686 15494.025 -2213.1899 0 396800 -2213.244 -2213.244 -2733.1024 -588.12692 -2038.712 -5572.4683 -2213.244 0 396900 -2213.2514 -2213.2514 34.072667 -70.211266 193.92562 -21.49635 -2213.2514 0 397000 -2213.2515 -2213.2515 -15.303164 -19.025193 8.8784468 -35.762745 -2213.2515 0 397100 -2213.2515 -2213.2515 2.4231669 -14.822223 8.9548379 13.136886 -2213.2515 0 397200 -2213.2515 -2213.2515 -6.094258 -8.4977618 -1.4530562 -8.331956 -2213.2515 0 397300 -2213.2515 -2213.2515 1.5447923 0.050242601 3.376659 1.2074753 -2213.2515 0 397400 -2213.2515 -2213.2515 0.3261167 0.74782513 0.65510981 -0.42458484 -2213.2515 0 397500 -2213.2515 -2213.2515 -0.0074920239 0.047914285 0.029773779 -0.10016414 -2213.2515 0 397600 -2213.2515 -2213.2515 3.7147727e-05 -0.00036547047 0.00031829635 0.0001586173 -2213.2515 0 397700 -2213.2515 -2213.2515 -1.9859307e-06 8.0174256e-07 -3.8615135e-06 -2.8980212e-06 -2213.2515 0 397754 -2213.2515 -2213.2515 -1.9640647e-08 -4.9917219e-08 2.4567262e-08 -3.3571985e-08 -2213.2515 0 Loop time of 1.87441 on 1 procs for 974 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.18987678 -2213.25146324 -2213.25146324 Force two-norm initial, final = 15.4409 9.11122e-11 Force max component initial, final = 14.7415 4.75107e-11 Final line search alpha, max atom move = 1 4.75107e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3347 | 1.3347 | 1.3347 | 0.0 | 71.21 Neigh | 0.28893 | 0.28893 | 0.28893 | 0.0 | 15.41 Comm | 0.064662 | 0.064662 | 0.064662 | 0.0 | 3.45 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.05 Other | | 0.1849 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59764 ave 59764 max 59764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59764 Ave neighs/atom = 515.207 Neighbor list builds = 218 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397754 -2212.5555 -2212.5555 3893.8108 -1204.5836 622.24878 12263.767 -2212.5555 0 397800 -2212.5926 -2212.5926 -609.003 -1109.5867 -324.65279 -392.76948 -2212.5926 0 397900 -2212.5945 -2212.5945 50.678866 98.792651 36.537859 16.706088 -2212.5945 0 398000 -2212.5945 -2212.5945 -8.4905616 -12.957498 28.98858 -41.502767 -2212.5945 0 398100 -2212.5946 -2212.5946 0.37504428 0.79032881 -0.31780777 0.65261179 -2212.5946 0 398200 -2212.5946 -2212.5946 0.19671933 -0.23132943 0.20308536 0.61840206 -2212.5946 0 398300 -2212.5946 -2212.5946 -0.00063531006 -0.0013270228 -0.0018398314 0.001260924 -2212.5946 0 398400 -2212.5946 -2212.5946 -0.00096726807 -0.00075955155 -0.0011149016 -0.001027351 -2212.5946 0 398431 -2212.5946 -2212.5946 0.00039806508 0.00019061057 0.00048982026 0.00051376443 -2212.5946 0 Loop time of 1.20471 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.55552359 -2212.59455216 -2212.59455216 Force two-norm initial, final = 12.2208 7.10395e-07 Force max component initial, final = 11.672 4.88974e-07 Final line search alpha, max atom move = 1 4.88974e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85689 | 0.85689 | 0.85689 | 0.0 | 71.13 Neigh | 0.19437 | 0.19437 | 0.19437 | 0.0 | 16.13 Comm | 0.047946 | 0.047946 | 0.047946 | 0.0 | 3.98 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.06 Other | | 0.1046 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59710 ave 59710 max 59710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59710 Ave neighs/atom = 514.741 Neighbor list builds = 188 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398431 -2212.0891 -2212.0891 2820.9356 -984.98221 432.45933 9015.3296 -2212.0891 0 398500 -2212.11 -2212.11 612.64907 740.81731 701.58138 395.54851 -2212.11 0 398600 -2212.1106 -2212.1106 -2.9912942 3.4640575 -6.133294 -6.304646 -2212.1106 0 398700 -2212.1106 -2212.1106 -5.780471 -1.3942483 -13.169083 -2.7780813 -2212.1106 0 398800 -2212.1106 -2212.1106 -0.40123464 -2.2603949 -0.85613446 1.9128255 -2212.1106 0 398900 -2212.1106 -2212.1106 -0.20901821 -0.256221 -0.37497723 0.0041435978 -2212.1106 0 399000 -2212.1106 -2212.1106 -0.0025386814 0.0020908549 0.0025579066 -0.012264806 -2212.1106 0 399035 -2212.1106 -2212.1106 0.013593728 0.0076703279 0.03884872 -0.0057378639 -2212.1106 0 Loop time of 1.19934 on 1 procs for 604 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 = -2212.0891065 -2212.11057712 -2212.11057712 Force two-norm initial, final = 8.99157 3.8657e-05 Force max component initial, final = 8.58267 3.69911e-05 Final line search alpha, max atom move = 1 3.69911e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87383 | 0.87383 | 0.87383 | 0.0 | 72.86 Neigh | 0.17969 | 0.17969 | 0.17969 | 0.0 | 14.98 Comm | 0.044926 | 0.044926 | 0.044926 | 0.0 | 3.75 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.06 Other | | 0.1001 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59719 ave 59719 max 59719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59719 Ave neighs/atom = 514.819 Neighbor list builds = 170 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399035 -2211.7867 -2211.7867 1854.707 -632.47764 309.26328 5887.3353 -2211.7867 0 399100 -2211.7958 -2211.7958 29.468708 -33.196428 40.651574 80.950979 -2211.7958 0 399200 -2211.796 -2211.796 -14.574422 -50.151763 -7.0473936 13.47589 -2211.796 0 399300 -2211.796 -2211.796 17.146959 17.229364 28.963436 5.2480776 -2211.796 0 399400 -2211.796 -2211.796 -0.70489473 2.9360209 -5.1646837 0.11397866 -2211.796 0 399500 -2211.796 -2211.796 1.9055938 0.87988917 2.246036 2.5908561 -2211.796 0 399600 -2211.796 -2211.796 0.0017575543 0.18068602 -0.27949147 0.10407811 -2211.796 0 399700 -2211.796 -2211.796 -0.013462206 -0.01031062 -0.020974716 -0.0091012807 -2211.796 0 399800 -2211.796 -2211.796 7.9322598e-05 0.00021710299 0.0058501375 -0.0058292727 -2211.796 0 399900 -2211.796 -2211.796 5.1216025e-07 -1.1395805e-05 1.3777277e-05 -8.4499146e-07 -2211.796 0 399998 -2211.796 -2211.796 5.9853791e-07 7.9090825e-08 1.7667128e-06 -5.0189885e-08 -2211.796 0 Loop time of 1.67675 on 1 procs for 963 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 = -2211.78670378 -2211.79599781 -2211.79599781 Force two-norm initial, final = 5.87038 1.70358e-09 Force max component initial, final = 5.60592 1.68247e-09 Final line search alpha, max atom move = 1 1.68247e-09 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2848 | 1.2848 | 1.2848 | 0.0 | 76.63 Neigh | 0.17302 | 0.17302 | 0.17302 | 0.0 | 10.32 Comm | 0.063274 | 0.063274 | 0.063274 | 0.0 | 3.77 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.06 Other | | 0.1543 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59668 ave 59668 max 59668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59668 Ave neighs/atom = 514.379 Neighbor list builds = 168 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399998 -2211.645 -2211.645 893.64869 -232.10629 151.52407 2761.5283 -2211.645 0 400000 -2211.6451 -2211.6451 100.39072 433.18309 350.57704 -482.58796 -2211.6451 0 400100 -2211.6472 -2211.6472 -8.3101795 -7.7283663 5.2853123 -22.487485 -2211.6472 0 400200 -2211.6472 -2211.6472 2.5025569 2.9543249 1.1012259 3.45212 -2211.6472 0 400300 -2211.6472 -2211.6472 3.6569805 10.749622 -9.2124293 9.4337492 -2211.6472 0 400400 -2211.6473 -2211.6473 0.70760006 -6.1979068 4.5873769 3.7333301 -2211.6473 0 400500 -2211.6473 -2211.6473 -0.099262119 -0.83721315 -0.027627089 0.56705388 -2211.6473 0 400563 -2211.6473 -2211.6473 -0.055912789 0.20306399 -0.31097911 -0.059823246 -2211.6473 0 Loop time of 1.04092 on 1 procs for 565 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 = -2211.6449907 -2211.6472504 -2211.6472504 Force two-norm initial, final = 2.75658 0.00042763 Force max component initial, final = 2.62988 0.000296172 Final line search alpha, max atom move = 1 0.000296172 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76033 | 0.76033 | 0.76033 | 0.0 | 73.04 Neigh | 0.14808 | 0.14808 | 0.14808 | 0.0 | 14.23 Comm | 0.040486 | 0.040486 | 0.040486 | 0.0 | 3.89 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.06 Other | | 0.09127 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 143 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 : 400563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400563 -2211.663 -2211.663 -58.094736 67.290387 6.6019902 -248.17659 -2211.663 0 400600 -2211.6632 -2211.6632 -40.16376 -67.229414 -49.262835 -3.9990304 -2211.6632 0 400700 -2211.6632 -2211.6632 29.817283 15.741866 35.994562 37.71542 -2211.6632 0 400800 -2211.6632 -2211.6632 20.954606 30.789198 -6.1247835 38.199404 -2211.6632 0 400900 -2211.6632 -2211.6632 -0.4033254 -4.7460768 2.3585669 1.1775337 -2211.6632 0 401000 -2211.6632 -2211.6632 0.0030510223 -0.10051937 0.096028796 0.013643645 -2211.6632 0 401100 -2211.6632 -2211.6632 0.00063152535 0.0017191676 -0.0053429721 0.0055183805 -2211.6632 0 401200 -2211.6632 -2211.6632 -0.00051068487 -0.0016135296 -0.0025186278 0.0026001028 -2211.6632 0 401300 -2211.6632 -2211.6632 0.00059485209 0.00059648147 0.00059992552 0.00058814926 -2211.6632 0 401380 -2211.6632 -2211.6632 1.3507515e-07 1.2257784e-07 1.7091646e-07 1.1173115e-07 -2211.6632 0 Loop time of 1.70057 on 1 procs for 817 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.66304284 -2211.66324784 -2211.66324784 Force two-norm initial, final = 0.339921 3.93717e-10 Force max component initial, final = 0.236361 1.62779e-10 Final line search alpha, max atom move = 1 1.62779e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3031 | 1.3031 | 1.3031 | 0.0 | 76.63 Neigh | 0.1963 | 0.1963 | 0.1963 | 0.0 | 11.54 Comm | 0.054053 | 0.054053 | 0.054053 | 0.0 | 3.18 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.05 Other | | 0.1461 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59660 ave 59660 max 59660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59660 Ave neighs/atom = 514.31 Neighbor list builds = 144 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401380 -2211.8408 -2211.8408 -1012.9578 337.54355 -149.25236 -3227.1646 -2211.8408 0 401400 -2211.8434 -2211.8434 668.37327 511.11599 698.76729 795.23654 -2211.8434 0 401500 -2211.8438 -2211.8438 -19.914595 -31.183972 -7.4991642 -21.060649 -2211.8438 0 401600 -2211.8439 -2211.8439 -7.2056189 -11.362564 -2.6591473 -7.595145 -2211.8439 0 401700 -2211.8439 -2211.8439 -1.2357184 -1.9920768 -0.34498338 -1.3700952 -2211.8439 0 401800 -2211.8439 -2211.8439 -0.37807286 -0.51913469 -0.18386796 -0.43121593 -2211.8439 0 401900 -2211.8439 -2211.8439 -0.00072207636 0.084832296 -0.037618308 -0.049380217 -2211.8439 0 402000 -2211.8439 -2211.8439 0.012619555 -0.021976644 0.022600917 0.037234391 -2211.8439 0 402100 -2211.8439 -2211.8439 0.028326614 0.043765083 0.0098006591 0.031414101 -2211.8439 0 402110 -2211.8439 -2211.8439 0.0003939178 0.00024156432 0.0012607509 -0.00032056179 -2211.8439 0 Loop time of 1.57771 on 1 procs for 730 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 = -2211.84078507 -2211.84385473 -2211.84385473 Force two-norm initial, final = 3.22022 4.2565e-06 Force max component initial, final = 3.07351 1.20064e-06 Final line search alpha, max atom move = 1 1.20064e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1796 | 1.1796 | 1.1796 | 0.0 | 74.76 Neigh | 0.16577 | 0.16577 | 0.16577 | 0.0 | 10.51 Comm | 0.049025 | 0.049025 | 0.049025 | 0.0 | 3.11 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.05 Other | | 0.1824 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 154 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402110 -2212.1799 -2212.1799 -1891.076 682.09258 -291.41707 -6063.9035 -2212.1799 0 402200 -2212.1904 -2212.1904 -31.423508 -83.667886 20.214074 -30.816712 -2212.1904 0 402300 -2212.1905 -2212.1905 -8.7792076 -8.918193 -15.549435 -1.8699951 -2212.1905 0 402400 -2212.1905 -2212.1905 1.1873031 5.7016327 0.14582863 -2.2855519 -2212.1905 0 402500 -2212.1905 -2212.1905 -0.27802982 1.4206516 -1.5906384 -0.66410262 -2212.1905 0 402600 -2212.1905 -2212.1905 -0.057127892 -0.087470619 0.059544053 -0.14345711 -2212.1905 0 402700 -2212.1905 -2212.1905 -0.13851941 -0.15625018 0.18031999 -0.43962804 -2212.1905 0 402712 -2212.1905 -2212.1905 -0.3113858 -0.28921765 -0.035982537 -0.60895722 -2212.1905 0 Loop time of 1.79936 on 1 procs for 602 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 = -2212.17986222 -2212.19052589 -2212.19052589 Force two-norm initial, final = 6.0489 0.000834113 Force max component initial, final = 5.77474 0.000579919 Final line search alpha, max atom move = 1 0.000579919 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1595 | 1.1595 | 1.1595 | 0.0 | 64.44 Neigh | 0.36991 | 0.36991 | 0.36991 | 0.0 | 20.56 Comm | 0.080018 | 0.080018 | 0.080018 | 0.0 | 4.45 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.04 Other | | 0.1891 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59755 ave 59755 max 59755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59755 Ave neighs/atom = 515.129 Neighbor list builds = 180 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402712 -2212.6834 -2212.6834 -2799.8488 873.22432 -423.54053 -8849.2303 -2212.6834 0 402800 -2212.7061 -2212.7061 31.359996 69.643101 -6.0161554 30.453043 -2212.7061 0 402900 -2212.7063 -2212.7063 2.5344774 -44.637555 63.959528 -11.718541 -2212.7063 0 403000 -2212.7064 -2212.7064 7.7607183 8.9957007 6.810281 7.4761732 -2212.7064 0 403100 -2212.7064 -2212.7064 1.4023395 0.42662145 2.7661693 1.0142277 -2212.7064 0 403200 -2212.7064 -2212.7064 -0.2637206 0.19295479 -1.8662281 0.88211156 -2212.7064 0 403300 -2212.7064 -2212.7064 0.95816627 0.60001011 1.7465669 0.5279218 -2212.7064 0 403400 -2212.7064 -2212.7064 -0.15451065 0.28863333 -0.89837332 0.14620803 -2212.7064 0 403500 -2212.7064 -2212.7064 -0.053168834 -0.037722343 -0.065404823 -0.056379337 -2212.7064 0 403600 -2212.7064 -2212.7064 -0.00038989706 0.0023678251 -0.00014572627 -0.00339179 -2212.7064 0 403700 -2212.7064 -2212.7064 -0.0001449455 -0.00011473229 -0.00018458618 -0.00013551804 -2212.7064 0 403800 -2212.7064 -2212.7064 1.227353e-08 -1.5107212e-06 -4.9735517e-07 2.0448969e-06 -2212.7064 0 403855 -2212.7064 -2212.7064 -2.8417222e-07 -1.200964e-07 -3.1382237e-07 -4.1859787e-07 -2212.7064 0 Loop time of 2.07659 on 1 procs for 1143 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 = -2212.68341093 -2212.70635971 -2212.70635971 Force two-norm initial, final = 8.81382 5.21916e-10 Force max component initial, final = 8.42601 3.98579e-10 Final line search alpha, max atom move = 1 3.98579e-10 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.587 | 1.587 | 1.587 | 0.0 | 76.42 Neigh | 0.20154 | 0.20154 | 0.20154 | 0.0 | 9.71 Comm | 0.079566 | 0.079566 | 0.079566 | 0.0 | 3.83 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.06 Other | | 0.207 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 175 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403855 -2213.3555 -2213.3555 -3718.5947 1041.3088 -614.9487 -11582.144 -2213.3555 0 403900 -2213.3934 -2213.3934 -65.995386 -113.99153 84.4682 -168.46283 -2213.3934 0 404000 -2213.3953 -2213.3953 39.739515 39.412376 -59.034765 138.84093 -2213.3953 0 404100 -2213.3954 -2213.3954 -20.885851 62.269255 -106.6371 -18.289706 -2213.3954 0 404200 -2213.3954 -2213.3954 -0.12181572 0.16609384 -0.41141001 -0.12013099 -2213.3954 0 404300 -2213.3954 -2213.3954 0.027666532 -0.057243607 0.0113282 0.128915 -2213.3954 0 404393 -2213.3954 -2213.3954 0.00050745624 0.00083407869 -0.0033716222 0.0040599122 -2213.3954 0 Loop time of 1.11978 on 1 procs for 538 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 = -2213.35552789 -2213.39536482 -2213.39536482 Force two-norm initial, final = 11.528 6.41099e-06 Force max component initial, final = 11.0258 3.86492e-06 Final line search alpha, max atom move = 1 3.86492e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7582 | 0.7582 | 0.7582 | 0.0 | 67.71 Neigh | 0.21393 | 0.21393 | 0.21393 | 0.0 | 19.10 Comm | 0.045936 | 0.045936 | 0.045936 | 0.0 | 4.10 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.06 Other | | 0.1009 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59759 ave 59759 max 59759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59759 Ave neighs/atom = 515.164 Neighbor list builds = 180 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404393 -2214.1995 -2214.1995 -4544.6505 1196.3725 -721.00563 -14109.318 -2214.1995 0 404400 -2214.2404 -2214.2404 529.50925 904.83103 -259.33828 943.03501 -2214.2404 0 404500 -2214.2597 -2214.2597 -298.67901 -274.5851 -524.62195 -96.829976 -2214.2597 0 404600 -2214.2601 -2214.2601 49.532554 123.74201 21.225252 3.6303977 -2214.2601 0 404700 -2214.2601 -2214.2601 0.83988658 0.70772778 1.1493565 0.66257546 -2214.2601 0 404800 -2214.2601 -2214.2601 0.070509437 0.089761061 0.068449834 0.053317415 -2214.2601 0 404900 -2214.2601 -2214.2601 0.015150086 0.0015913018 0.030762445 0.01309651 -2214.2601 0 404960 -2214.2601 -2214.2601 0.0026269821 0.018731217 -0.010096783 -0.00075348733 -2214.2601 0 Loop time of 1.14902 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.1994889 -2214.26008713 -2214.26008713 Force two-norm initial, final = 14.0418 2.07029e-05 Force max component initial, final = 13.4278 1.78194e-05 Final line search alpha, max atom move = 1 1.78194e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77267 | 0.77267 | 0.77267 | 0.0 | 67.25 Neigh | 0.22614 | 0.22614 | 0.22614 | 0.0 | 19.68 Comm | 0.047194 | 0.047194 | 0.047194 | 0.0 | 4.11 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.06 Other | | 0.1022 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 188 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404960 -2215.2148 -2215.2148 -5359.7125 1264.831 -869.9473 -16474.021 -2215.2148 0 405000 -2215.2932 -2215.2932 -485.97404 828.4992 -708.75631 -1577.665 -2215.2932 0 405100 -2215.299 -2215.299 -152.67766 -92.251678 -121.20187 -244.57941 -2215.299 0 405200 -2215.299 -2215.299 2.4391818 1.6779839 2.4145986 3.2249629 -2215.299 0 405300 -2215.2991 -2215.2991 -4.5512948 -10.723732 -4.796541 1.8663891 -2215.2991 0 405400 -2215.2991 -2215.2991 -0.49627267 -0.13214729 7.4850558 -8.8417265 -2215.2991 0 405500 -2215.2991 -2215.2991 0.26253476 0.45573205 0.22719819 0.10467405 -2215.2991 0 405600 -2215.2991 -2215.2991 -0.02040214 -0.018789709 -0.022232798 -0.020183912 -2215.2991 0 405700 -2215.2991 -2215.2991 -2.1879438e-06 7.9447358e-05 7.9627393e-05 -0.00016563858 -2215.2991 0 405800 -2215.2991 -2215.2991 2.2525985e-08 8.1310776e-08 -5.2943595e-08 3.9210773e-08 -2215.2991 0 Loop time of 1.65937 on 1 procs for 840 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 = -2215.21484493 -2215.29906084 -2215.29906084 Force two-norm initial, final = 16.3905 1.56101e-10 Force max component initial, final = 15.6728 7.73199e-11 Final line search alpha, max atom move = 1 7.73199e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1583 | 1.1583 | 1.1583 | 0.0 | 69.81 Neigh | 0.27837 | 0.27837 | 0.27837 | 0.0 | 16.78 Comm | 0.067138 | 0.067138 | 0.067138 | 0.0 | 4.05 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.06 Other | | 0.1543 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 230 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405800 -2216.3911 -2216.3911 -6056.8602 1298.8705 -903.82903 -18565.622 -2216.3911 0 405900 -2216.4988 -2216.4988 -50.603267 428.17807 -123.1893 -456.79856 -2216.4988 0 406000 -2216.4993 -2216.4993 -19.634637 -9.4326236 -34.883534 -14.587754 -2216.4993 0 406100 -2216.4993 -2216.4993 36.270339 119.4972 -15.845824 5.1596442 -2216.4993 0 406200 -2216.4994 -2216.4994 -0.048829073 1.3346897 -2.0839214 0.60274442 -2216.4994 0 406300 -2216.4994 -2216.4994 -0.61622065 -0.12500864 -1.2980264 -0.42562694 -2216.4994 0 406316 -2216.4994 -2216.4994 -0.063765622 0.095548945 -0.071704139 -0.21514167 -2216.4994 0 Loop time of 1.045 on 1 procs for 516 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 = -2216.39107772 -2216.49935073 -2216.49935073 Force two-norm initial, final = 18.4585 0.000320352 Force max component initial, final = 17.6555 0.0002046 Final line search alpha, max atom move = 1 0.0002046 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70345 | 0.70345 | 0.70345 | 0.0 | 67.32 Neigh | 0.20506 | 0.20506 | 0.20506 | 0.0 | 19.62 Comm | 0.042964 | 0.042964 | 0.042964 | 0.0 | 4.11 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.06 Other | | 0.0928 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 184 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406316 -2217.6986 -2217.6986 -6542.0278 1121.658 -943.24161 -19804.5 -2217.6986 0 406400 -2217.8247 -2217.8247 256.32189 742.72393 -1098.9358 1125.1775 -2217.8247 0 406500 -2217.8257 -2217.8257 -21.627296 -32.398703 -30.68645 -1.7967335 -2217.8257 0 406600 -2217.8257 -2217.8257 22.718433 25.629318 17.276851 25.24913 -2217.8257 0 406700 -2217.8257 -2217.8257 -6.3427213 2.5204538 -28.842753 7.2941352 -2217.8257 0 406800 -2217.8257 -2217.8257 1.955726 1.6573767 2.9237056 1.2860957 -2217.8257 0 406900 -2217.8257 -2217.8257 2.0257854 1.519985 3.7786628 0.77870835 -2217.8257 0 407000 -2217.8257 -2217.8257 0.042090195 0.8235176 -0.67718729 -0.020059724 -2217.8257 0 407100 -2217.8257 -2217.8257 -0.0097685545 -0.010112066 -0.0081806332 -0.011012964 -2217.8257 0 407101 -2217.8257 -2217.8257 0.00028519809 -0.0064438065 0.005152833 0.0021465677 -2217.8257 0 Loop time of 1.59625 on 1 procs for 785 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 = -2217.69861905 -2217.82574418 -2217.82574418 Force two-norm initial, final = 19.6941 8.31675e-06 Force max component initial, final = 18.8251 6.12155e-06 Final line search alpha, max atom move = 1 6.12155e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0885 | 1.0885 | 1.0885 | 0.0 | 68.19 Neigh | 0.2984 | 0.2984 | 0.2984 | 0.0 | 18.69 Comm | 0.065298 | 0.065298 | 0.065298 | 0.0 | 4.09 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.06 Other | | 0.1429 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 265 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407101 -2219.075 -2219.075 -6674.8961 886.91177 -828.72613 -20082.874 -2219.075 0 407200 -2219.2077 -2219.2077 43.194696 304.87523 -85.031622 -90.259521 -2219.2077 0 407300 -2219.2083 -2219.2083 17.764168 -57.857346 -38.204742 149.35459 -2219.2083 0 407400 -2219.2085 -2219.2085 -48.126274 0.61713424 -130.85143 -14.144523 -2219.2085 0 407500 -2219.2085 -2219.2085 19.820613 -24.102585 42.498785 41.06564 -2219.2085 0 407600 -2219.2085 -2219.2085 -3.8959108 -14.53786 -15.736965 18.587092 -2219.2085 0 407700 -2219.2085 -2219.2085 0.80121049 0.94466538 2.5969249 -1.1379588 -2219.2085 0 407800 -2219.2085 -2219.2085 -0.36375845 -0.22796307 0.1309144 -0.99422669 -2219.2085 0 407900 -2219.2085 -2219.2085 0.0014056922 -0.00043301886 0.0022502399 0.0023998556 -2219.2085 0 408000 -2219.2085 -2219.2085 -0.00017018046 -0.00040456808 3.3491343e-05 -0.00013946464 -2219.2085 0 408087 -2219.2085 -2219.2085 -1.0093398e-06 5.1785998e-07 -1.6708841e-06 -1.8749953e-06 -2219.2085 0 Loop time of 1.92637 on 1 procs for 986 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 = -2219.07502953 -2219.20848825 -2219.20848825 Force two-norm initial, final = 19.97 5.3373e-09 Force max component initial, final = 19.0805 1.78152e-09 Final line search alpha, max atom move = 1 1.78152e-09 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3575 | 1.3575 | 1.3575 | 0.0 | 70.47 Neigh | 0.31282 | 0.31282 | 0.31282 | 0.0 | 16.24 Comm | 0.076995 | 0.076995 | 0.076995 | 0.0 | 4.00 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.06 Other | | 0.1777 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 264 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408087 -2220.4077 -2220.4077 -6400.1086 407.73148 -649.03239 -18959.025 -2220.4077 0 408100 -2220.5028 -2220.5028 -955.53069 -771.41521 -791.6684 -1303.5085 -2220.5028 0 408200 -2220.5265 -2220.5265 -50.848985 -42.759881 -43.634459 -66.152614 -2220.5265 0 408300 -2220.5268 -2220.5268 -31.415345 2.9233366 -84.492013 -12.67736 -2220.5268 0 408400 -2220.5268 -2220.5268 -8.4866976 8.5846188 -37.38537 3.3406583 -2220.5268 0 408500 -2220.5269 -2220.5269 -3.0921513 -3.3997931 -2.7202144 -3.1564465 -2220.5269 0 408600 -2220.5269 -2220.5269 0.54581669 0.56495121 0.56276207 0.50973678 -2220.5269 0 408700 -2220.5269 -2220.5269 0.017003247 -0.12431756 0.063737933 0.11158937 -2220.5269 0 408738 -2220.5269 -2220.5269 -0.037945368 0.0047947786 -0.071007145 -0.047623739 -2220.5269 0 Loop time of 1.34929 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.40771218 -2220.52685055 -2220.52685055 Force two-norm initial, final = 18.8383 8.51763e-05 Force max component initial, final = 18.0042 6.74052e-05 Final line search alpha, max atom move = 1 6.74052e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89173 | 0.89173 | 0.89173 | 0.0 | 66.09 Neigh | 0.28321 | 0.28321 | 0.28321 | 0.0 | 20.99 Comm | 0.055813 | 0.055813 | 0.055813 | 0.0 | 4.14 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.06 Other | | 0.1176 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 249 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408738 -2221.5272 -2221.5272 -5227.807 -177.347 -171.72283 -15334.351 -2221.5272 0 408800 -2221.6034 -2221.6034 -262.69304 -255.77936 -265.26371 -267.03605 -2221.6034 0 408900 -2221.6064 -2221.6064 17.890328 -28.394167 22.995837 59.069315 -2221.6064 0 409000 -2221.6065 -2221.6065 11.187846 -5.5821176 43.862058 -4.7164017 -2221.6065 0 409100 -2221.6065 -2221.6065 11.163308 25.051484 -23.153042 31.591484 -2221.6065 0 409200 -2221.6065 -2221.6065 6.2883157 8.0179404 3.1729526 7.6740542 -2221.6065 0 409300 -2221.6065 -2221.6065 0.16325685 0.15764637 0.20326614 0.12885805 -2221.6065 0 409400 -2221.6065 -2221.6065 0.0045771339 0.0046685559 0.0072134718 0.0018493738 -2221.6065 0 409500 -2221.6065 -2221.6065 0.0009507833 0.0023421865 0.0022634733 -0.0017533099 -2221.6065 0 409600 -2221.6065 -2221.6065 3.4124087e-06 3.8903316e-06 8.3141293e-06 -1.9672348e-06 -2221.6065 0 409680 -2221.6065 -2221.6065 -8.4336901e-08 -5.9979073e-08 -3.5255209e-08 -1.5777642e-07 -2221.6065 0 Loop time of 2.04481 on 1 procs for 942 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 = -2221.52716992 -2221.60649326 -2221.60649326 Force two-norm initial, final = 15.2517 1.95125e-10 Force max component initial, final = 14.5557 1.49776e-10 Final line search alpha, max atom move = 1 1.49776e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4464 | 1.4464 | 1.4464 | 0.0 | 70.73 Neigh | 0.34808 | 0.34808 | 0.34808 | 0.0 | 17.02 Comm | 0.073247 | 0.073247 | 0.073247 | 0.0 | 3.58 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.05 Other | | 0.1758 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59862 ave 59862 max 59862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59862 Ave neighs/atom = 516.052 Neighbor list builds = 224 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409680 -2222.2255 -2222.2255 -3209.1472 -829.30692 486.99998 -9285.1348 -2222.2255 0 409700 -2222.2515 -2222.2515 1764.3323 1585.4215 2280.677 1426.8985 -2222.2515 0 409800 -2222.2551 -2222.2551 79.218554 294.0034 41.153507 -97.501243 -2222.2551 0 409900 -2222.2552 -2222.2552 -22.351523 -62.917211 20.060288 -24.197646 -2222.2552 0 410000 -2222.2552 -2222.2552 2.7811805 3.1874648 1.5837954 3.5722813 -2222.2552 0 410100 -2222.2552 -2222.2552 0.032633958 1.3206882 0.47957625 -1.7023626 -2222.2552 0 410200 -2222.2552 -2222.2552 -0.20647296 -0.16698643 -0.20724508 -0.24518736 -2222.2552 0 410300 -2222.2552 -2222.2552 0.0088244552 0.020024447 0.022604656 -0.016155737 -2222.2552 0 410400 -2222.2552 -2222.2552 3.2800592e-06 6.0789836e-05 -0.00030493316 0.0002539835 -2222.2552 0 410459 -2222.2552 -2222.2552 2.0516042e-06 4.4400733e-06 -6.9117582e-07 2.4059152e-06 -2222.2552 0 Loop time of 1.51337 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.22552578 -2222.25524333 -2222.25524333 Force two-norm initial, final = 9.30236 4.86209e-09 Force max component initial, final = 8.81065 4.21218e-09 Final line search alpha, max atom move = 1 4.21218e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0879 | 1.0879 | 1.0879 | 0.0 | 71.88 Neigh | 0.21811 | 0.21811 | 0.21811 | 0.0 | 14.41 Comm | 0.06058 | 0.06058 | 0.06058 | 0.0 | 4.00 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.06 Other | | 0.1457 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59878 ave 59878 max 59878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59878 Ave neighs/atom = 516.19 Neighbor list builds = 185 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410459 -2222.3427 -2222.3427 -536.30052 -1593.5599 1279.562 -1294.9037 -2222.3427 0 410500 -2222.3449 -2222.3449 46.379163 205.71604 -15.044118 -51.534427 -2222.3449 0 410600 -2222.345 -2222.345 17.747292 8.7678171 -3.1307345 47.604794 -2222.345 0 410700 -2222.3451 -2222.3451 -5.5159874 -0.013392343 -0.40002514 -16.134545 -2222.3451 0 410800 -2222.3451 -2222.3451 4.6332103 5.7080095 10.956197 -2.764576 -2222.3451 0 410900 -2222.3451 -2222.3451 -4.9751517 -8.1518713 -4.3951984 -2.3783852 -2222.3451 0 411000 -2222.3451 -2222.3451 0.044387047 0.36610472 -0.13477267 -0.098170906 -2222.3451 0 411037 -2222.3451 -2222.3451 0.087514808 0.10767564 -0.049869532 0.20473832 -2222.3451 0 Loop time of 1.19926 on 1 procs for 578 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 = -2222.34267801 -2222.34510329 -2222.34510329 Force two-norm initial, final = 2.43715 0.000267446 Force max component initial, final = 1.51183 0.000194238 Final line search alpha, max atom move = 1 0.000194238 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80221 | 0.80221 | 0.80221 | 0.0 | 66.89 Neigh | 0.22887 | 0.22887 | 0.22887 | 0.0 | 19.08 Comm | 0.061137 | 0.061137 | 0.061137 | 0.0 | 5.10 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.06 Other | | 0.1062 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59862 ave 59862 max 59862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59862 Ave neighs/atom = 516.052 Neighbor list builds = 190 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411037 -2221.8724 -2221.8724 2368.4674 -2121.988 2083.2198 7144.1703 -2221.8724 0 411100 -2221.8888 -2221.8888 35.183113 277.776 -27.443041 -144.78362 -2221.8888 0 411200 -2221.8892 -2221.8892 16.402006 51.550248 -25.381714 23.037484 -2221.8892 0 411300 -2221.8892 -2221.8892 -7.2411933 -10.171018 -11.285656 -0.26690554 -2221.8892 0 411400 -2221.8892 -2221.8892 -3.5845965 4.2364677 -6.8131852 -8.1770718 -2221.8892 0 411500 -2221.8892 -2221.8892 -0.037577744 0.051575538 -0.076101494 -0.088207276 -2221.8892 0 411600 -2221.8892 -2221.8892 0.0040324805 -0.044115144 -0.0043218228 0.060534408 -2221.8892 0 411700 -2221.8892 -2221.8892 0.0069972017 0.0083905497 0.0088109118 0.0037901434 -2221.8892 0 411759 -2221.8892 -2221.8892 -0.011772879 -0.014751587 -0.014895919 -0.0056711304 -2221.8892 0 Loop time of 1.4355 on 1 procs for 722 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 = -2221.87238542 -2221.88922914 -2221.88922914 Force two-norm initial, final = 7.6769 2.19966e-05 Force max component initial, final = 6.77754 1.41322e-05 Final line search alpha, max atom move = 1 1.41322e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0139 | 1.0139 | 1.0139 | 0.0 | 70.63 Neigh | 0.23779 | 0.23779 | 0.23779 | 0.0 | 16.57 Comm | 0.055168 | 0.055168 | 0.055168 | 0.0 | 3.84 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.06 Other | | 0.1276 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59894 ave 59894 max 59894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59894 Ave neighs/atom = 516.328 Neighbor list builds = 198 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 : 411759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411759 -2220.9756 -2220.9756 4614.4858 -2515.7894 2549.494 13809.753 -2220.9756 0 411800 -2221.0284 -2221.0284 1171.0737 2292.7286 1563.4545 -342.96205 -2221.0284 0 411900 -2221.031 -2221.031 6.1673309 -57.25115 -5.1496511 80.902793 -2221.031 0 412000 -2221.031 -2221.031 -59.844814 -41.369295 -69.255219 -68.909928 -2221.031 0 412100 -2221.031 -2221.031 -7.1476299 -24.422463 15.632307 -12.652734 -2221.031 0 412200 -2221.031 -2221.031 1.5620906 2.9946728 1.4183911 0.27320796 -2221.031 0 412300 -2221.031 -2221.031 0.17207736 0.18594151 0.16396601 0.16632457 -2221.031 0 412396 -2221.031 -2221.031 0.071605619 0.14682443 -0.018786785 0.086779211 -2221.031 0 Loop time of 1.38693 on 1 procs for 637 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 = -2220.97562971 -2221.03102555 -2221.03102555 Force two-norm initial, final = 14.1616 0.000251033 Force max component initial, final = 13.1029 0.000139368 Final line search alpha, max atom move = 1 0.000139368 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92238 | 0.92238 | 0.92238 | 0.0 | 66.51 Neigh | 0.26729 | 0.26729 | 0.26729 | 0.0 | 19.27 Comm | 0.075876 | 0.075876 | 0.075876 | 0.0 | 5.47 Output | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.05 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.05 Other | | 0.12 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59866 ave 59866 max 59866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59866 Ave neighs/atom = 516.086 Neighbor list builds = 226 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412396 -2219.8729 -2219.8729 5992.3487 -2613.1661 2780.1627 17810.05 -2219.8729 0 412400 -2219.9028 -2219.9028 -16734.776 -24890.858 -25889.617 576.14802 -2219.9028 0 412500 -2219.9594 -2219.9594 108.81789 362.9294 -77.323106 40.847368 -2219.9594 0 412600 -2219.9601 -2219.9601 5.9062751 -2.3540734 12.700799 7.3720998 -2219.9601 0 412700 -2219.9601 -2219.9601 2.2489024 1.2310577 2.0398881 3.4757612 -2219.9601 0 412800 -2219.9601 -2219.9601 -0.51322013 -0.20188836 -1.6642812 0.32650919 -2219.9601 0 412822 -2219.9601 -2219.9601 -0.36116312 -0.54547579 -0.21378313 -0.32423044 -2219.9601 0 Loop time of 0.977965 on 1 procs for 426 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.87293045 -2219.960078 -2219.960078 Force two-norm initial, final = 18.0719 0.000712075 Force max component initial, final = 16.9028 0.00051795 Final line search alpha, max atom move = 1 0.00051795 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59366 | 0.59366 | 0.59366 | 0.0 | 60.70 Neigh | 0.26286 | 0.26286 | 0.26286 | 0.0 | 26.88 Comm | 0.042163 | 0.042163 | 0.042163 | 0.0 | 4.31 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.05 Other | | 0.07863 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59882 ave 59882 max 59882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59882 Ave neighs/atom = 516.224 Neighbor list builds = 225 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 : 412822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412822 -2219.1537 -2219.1537 4315.1659 915.88562 -494.1517 12523.764 -2219.1537 0 412900 -2219.1962 -2219.1962 443.78596 1124.9568 -6.4805913 212.88164 -2219.1962 0 413000 -2219.1971 -2219.1971 -51.974931 19.073131 -60.216146 -114.78178 -2219.1971 0 413100 -2219.1972 -2219.1972 -9.7490771 -9.828352 -9.4375339 -9.9813453 -2219.1972 0 413200 -2219.1972 -2219.1972 2.2692097 2.3097479 0.77576135 3.72212 -2219.1972 0 413300 -2219.1972 -2219.1972 0.81309515 1.2413105 -0.17479017 1.3727652 -2219.1972 0 413310 -2219.1972 -2219.1972 -0.56257819 -1.4707492 -0.086034239 -0.13095109 -2219.1972 0 Loop time of 1.21721 on 1 procs for 488 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 = -2219.15369488 -2219.19718048 -2219.19718048 Force two-norm initial, final = 12.4825 0.00154272 Force max component initial, final = 11.8899 0.00139667 Final line search alpha, max atom move = 1 0.00139667 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73991 | 0.73991 | 0.73991 | 0.0 | 60.79 Neigh | 0.30609 | 0.30609 | 0.30609 | 0.0 | 25.15 Comm | 0.059872 | 0.059872 | 0.059872 | 0.0 | 4.92 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.05 Other | | 0.1106 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59822 ave 59822 max 59822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59822 Ave neighs/atom = 515.707 Neighbor list builds = 220 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 : 413310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413310 -2217.9268 -2217.9268 6764.3626 -2242.1825 2300.4309 20234.839 -2217.9268 0 413400 -2218.0329 -2218.0329 -988.96072 -1956.2346 -877.99443 -132.65311 -2218.0329 0 413500 -2218.0336 -2218.0336 11.051592 28.779946 19.911553 -15.536725 -2218.0336 0 413600 -2218.0336 -2218.0336 -5.5192035 -10.314114 -5.4215997 -0.82189658 -2218.0336 0 413700 -2218.0336 -2218.0336 1.4839112 -2.7479491 4.8767276 2.3229551 -2218.0336 0 413800 -2218.0336 -2218.0336 0.23537117 -0.21336927 0.39242777 0.52705502 -2218.0336 0 413900 -2218.0336 -2218.0336 0.037568359 0.097063462 -0.013203184 0.028844799 -2218.0336 0 414000 -2218.0336 -2218.0336 0.002602447 0.0036999253 -0.0010082228 0.0051156384 -2218.0336 0 414100 -2218.0336 -2218.0336 3.7725763e-07 4.2602824e-06 4.7597909e-06 -7.8883004e-06 -2218.0336 0 414200 -2218.0336 -2218.0336 -5.6760888e-07 -6.8172884e-07 2.4468044e-07 -1.2657783e-06 -2218.0336 0 Loop time of 1.6813 on 1 procs for 890 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 = -2217.92676447 -2218.03363185 -2218.03363185 Force two-norm initial, final = 20.3174 1.38661e-09 Force max component initial, final = 19.2157 1.20197e-09 Final line search alpha, max atom move = 1 1.20197e-09 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3084 | 1.3084 | 1.3084 | 0.0 | 77.82 Neigh | 0.1754 | 0.1754 | 0.1754 | 0.0 | 10.43 Comm | 0.057353 | 0.057353 | 0.057353 | 0.0 | 3.41 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.05 Other | | 0.139 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 166 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414200 -2216.8651 -2216.8651 6221.9051 -2197.262 2055.2588 18807.718 -2216.8651 0 414300 -2216.9566 -2216.9566 -166.28178 117.51876 -712.67966 96.315554 -2216.9566 0 414400 -2216.9579 -2216.9579 -21.776908 -70.335497 -83.365719 88.370492 -2216.9579 0 414500 -2216.958 -2216.958 -39.52655 -37.545425 -50.19218 -30.842045 -2216.958 0 414600 -2216.958 -2216.958 -7.1854571 4.910865 -3.2631306 -23.204106 -2216.958 0 414700 -2216.958 -2216.958 1.5297087 3.8639774 -1.5261243 2.2512729 -2216.958 0 414783 -2216.958 -2216.958 -0.082229347 -0.035044776 -0.18268445 -0.028958814 -2216.958 0 Loop time of 1.66298 on 1 procs for 583 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 = -2216.86514947 -2216.95797891 -2216.95797891 Force two-norm initial, final = 18.8901 0.000304938 Force max component initial, final = 17.8676 0.000173611 Final line search alpha, max atom move = 1 0.000173611 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0597 | 1.0597 | 1.0597 | 0.0 | 63.72 Neigh | 0.39658 | 0.39658 | 0.39658 | 0.0 | 23.85 Comm | 0.046387 | 0.046387 | 0.046387 | 0.0 | 2.79 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.04 Other | | 0.1595 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59848 ave 59848 max 59848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59848 Ave neighs/atom = 515.931 Neighbor list builds = 211 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414783 -2215.9509 -2215.9509 5459.7855 -1914.744 1738.8238 16555.277 -2215.9509 0 414800 -2216.0135 -2216.0135 -573.16063 -436.14194 -348.58113 -934.75882 -2216.0135 0 414900 -2216.0223 -2216.0223 38.479886 125.85164 -94.795035 84.383053 -2216.0223 0 415000 -2216.0225 -2216.0225 124.20159 47.442504 265.63788 59.52437 -2216.0225 0 415100 -2216.0225 -2216.0225 -2.0505034 -7.1960184 -1.3276473 2.3721555 -2216.0225 0 415200 -2216.0225 -2216.0225 1.1492904 0.45046995 -0.49089766 3.4882989 -2216.0225 0 415300 -2216.0225 -2216.0225 -0.14839762 -0.73175493 -0.60300896 0.88957102 -2216.0225 0 415400 -2216.0225 -2216.0225 -0.11193195 -0.22026385 -0.4065243 0.2909923 -2216.0225 0 415500 -2216.0225 -2216.0225 -0.15524195 -0.12652717 -0.13282154 -0.20637713 -2216.0225 0 415534 -2216.0225 -2216.0225 -0.019783563 -0.021836971 -0.011784879 -0.02572884 -2216.0225 0 Loop time of 1.44065 on 1 procs for 751 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 = -2215.95094525 -2216.02252288 -2216.02252288 Force two-norm initial, final = 16.6091 5.00834e-05 Force max component initial, final = 15.7339 2.44517e-05 Final line search alpha, max atom move = 1 2.44517e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.02 | 1.02 | 1.02 | 0.0 | 70.80 Neigh | 0.24906 | 0.24906 | 0.24906 | 0.0 | 17.29 Comm | 0.052282 | 0.052282 | 0.052282 | 0.0 | 3.63 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.05 Other | | 0.1183 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59836 ave 59836 max 59836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59836 Ave neighs/atom = 515.828 Neighbor list builds = 193 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415534 -2215.2017 -2215.2017 4508.4508 -1594.8003 1402.2033 13717.949 -2215.2017 0 415600 -2215.2506 -2215.2506 -331.47336 -569.36642 -232.93951 -192.11416 -2215.2506 0 415700 -2215.2511 -2215.2511 -24.292663 56.281531 -127.62834 -1.5311836 -2215.2511 0 415800 -2215.2512 -2215.2512 -4.5850442 -9.5129617 20.446531 -24.688702 -2215.2512 0 415900 -2215.2512 -2215.2512 -0.24344127 -0.51310248 -0.56215807 0.34493673 -2215.2512 0 416000 -2215.2512 -2215.2512 1.2393545 0.79462849 0.92967229 1.9937627 -2215.2512 0 416100 -2215.2512 -2215.2512 -0.60929663 0.13216806 -1.9990727 0.039014779 -2215.2512 0 416200 -2215.2512 -2215.2512 -0.38795699 -1.0552172 0.19153709 -0.30019089 -2215.2512 0 416300 -2215.2512 -2215.2512 0.43835817 0.55114048 0.13630533 0.6276287 -2215.2512 0 416394 -2215.2512 -2215.2512 0.10951539 0.013749026 0.089605861 0.22519128 -2215.2512 0 Loop time of 1.51004 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.201681 -2215.25115951 -2215.25115951 Force two-norm initial, final = 13.7552 0.000233853 Force max component initial, final = 13.0418 0.000214089 Final line search alpha, max atom move = 1 0.000214089 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1066 | 1.1066 | 1.1066 | 0.0 | 73.28 Neigh | 0.20511 | 0.20511 | 0.20511 | 0.0 | 13.58 Comm | 0.058913 | 0.058913 | 0.058913 | 0.0 | 3.90 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.06 Other | | 0.1383 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 Neighbor list builds = 194 Dangerous builds = 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 : 416394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416394 -2214.6236 -2214.6236 3492.1321 -1317.0222 1076.1149 10717.304 -2214.6236 0 416400 -2214.6435 -2214.6435 -367.49087 -486.92742 620.90712 -1236.4523 -2214.6435 0 416500 -2214.6537 -2214.6537 12.698086 122.69102 146.20389 -230.80064 -2214.6537 0 416600 -2214.6538 -2214.6538 -4.8879347 -3.1666109 -4.6504068 -6.8467864 -2214.6538 0 416700 -2214.6538 -2214.6538 -4.2691554 -5.5703343 -5.6076448 -1.629487 -2214.6538 0 416800 -2214.6538 -2214.6538 0.63107921 0.50822419 1.5065192 -0.12150577 -2214.6538 0 416900 -2214.6538 -2214.6538 0.19692885 -0.28095744 0.46355347 0.40819051 -2214.6538 0 417000 -2214.6538 -2214.6538 0.020324176 0.028341218 0.030219287 0.0024120223 -2214.6538 0 417100 -2214.6538 -2214.6538 0.013936697 0.015523042 0.011232079 0.015054971 -2214.6538 0 417200 -2214.6538 -2214.6538 0.00023019424 0.00020784997 0.00044233027 4.0402479e-05 -2214.6538 0 417297 -2214.6538 -2214.6538 4.4503567e-08 -1.5430802e-07 2.4669316e-07 4.1125554e-08 -2214.6538 0 Loop time of 1.55936 on 1 procs for 903 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 = -2214.62361237 -2214.65384715 -2214.65384715 Force two-norm initial, final = 10.7434 3.05606e-10 Force max component initial, final = 10.1921 2.34653e-10 Final line search alpha, max atom move = 1 2.34653e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1877 | 1.1877 | 1.1877 | 0.0 | 76.17 Neigh | 0.15766 | 0.15766 | 0.15766 | 0.0 | 10.11 Comm | 0.058528 | 0.058528 | 0.058528 | 0.0 | 3.75 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.06 Other | | 0.1543 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59791 ave 59791 max 59791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59791 Ave neighs/atom = 515.44 Neighbor list builds = 144 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417297 -2214.2181 -2214.2181 2395.5568 -981.79144 727.6484 7440.8135 -2214.2181 0 417300 -2214.2202 -2214.2202 2830.3921 1099.3567 387.21827 7004.6012 -2214.2202 0 417400 -2214.2331 -2214.2331 -47.668851 -29.346947 -30.310012 -83.349595 -2214.2331 0 417500 -2214.2332 -2214.2332 2.9184917 -10.720406 -6.1919205 25.667802 -2214.2332 0 417600 -2214.2332 -2214.2332 -0.037977252 -1.9011699 1.0379485 0.74928963 -2214.2332 0 417700 -2214.2332 -2214.2332 0.99561997 -0.027149666 2.1934502 0.82055934 -2214.2332 0 417731 -2214.2332 -2214.2332 -0.27087747 -0.24591613 -0.25458669 -0.31212959 -2214.2332 0 Loop time of 0.81614 on 1 procs for 434 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 = -2214.21805548 -2214.23315791 -2214.23315791 Force two-norm initial, final = 7.47143 0.000768056 Force max component initial, final = 7.07781 0.0002969 Final line search alpha, max atom move = 1 0.0002969 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56026 | 0.56026 | 0.56026 | 0.0 | 68.65 Neigh | 0.15677 | 0.15677 | 0.15677 | 0.0 | 19.21 Comm | 0.032112 | 0.032112 | 0.032112 | 0.0 | 3.93 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.06 Other | | 0.0664 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59777 ave 59777 max 59777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59777 Ave neighs/atom = 515.319 Neighbor list builds = 144 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 : 417731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417731 -2213.984 -2213.984 1452.952 -508.91338 463.5465 4404.2229 -2213.984 0 417800 -2213.9892 -2213.9892 -50.584569 -31.587618 -132.19575 12.029662 -2213.9892 0 417900 -2213.9893 -2213.9893 -26.955223 23.901008 -12.199757 -92.566918 -2213.9893 0 418000 -2213.9893 -2213.9893 -3.5843688 -4.2203868 -10.039807 3.507087 -2213.9893 0 418100 -2213.9893 -2213.9893 0.061114494 0.27894134 -0.107064 0.011466144 -2213.9893 0 418200 -2213.9893 -2213.9893 0.21895344 0.44526602 0.21962801 -0.0080337231 -2213.9893 0 418300 -2213.9893 -2213.9893 -0.31289158 -0.30608257 -0.43188204 -0.20071014 -2213.9893 0 418320 -2213.9893 -2213.9893 0.075953495 -0.0027347458 0.002570722 0.22802451 -2213.9893 0 Loop time of 1.10727 on 1 procs for 589 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.98395905 -2213.98928707 -2213.98928707 Force two-norm initial, final = 4.41401 0.000304627 Force max component initial, final = 4.19005 0.000216936 Final line search alpha, max atom move = 1 0.000216936 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7699 | 0.7699 | 0.7699 | 0.0 | 69.53 Neigh | 0.19784 | 0.19784 | 0.19784 | 0.0 | 17.87 Comm | 0.043516 | 0.043516 | 0.043516 | 0.0 | 3.93 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.06 Other | | 0.09525 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 167 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 : 418320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418320 -2213.9203 -2213.9203 391.84934 -146.79615 131.0302 1191.314 -2213.9203 0 418400 -2213.9209 -2213.9209 67.417393 -6.7242901 65.393883 143.58259 -2213.9209 0 418500 -2213.9209 -2213.9209 4.0725844 22.694849 19.936366 -30.413461 -2213.9209 0 418600 -2213.9209 -2213.9209 0.41576418 0.84099992 0.20067044 0.20562217 -2213.9209 0 418700 -2213.9209 -2213.9209 -0.13758474 -0.10585585 0.21313769 -0.52003607 -2213.9209 0 418800 -2213.9209 -2213.9209 0.028429577 0.024221351 0.029761995 0.031305384 -2213.9209 0 418848 -2213.9209 -2213.9209 -0.00056885191 -0.00014940249 -0.0020115834 0.00045443021 -2213.9209 0 Loop time of 1.14045 on 1 procs for 528 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 = -2213.92028936 -2213.92090819 -2213.92090819 Force two-norm initial, final = 1.22103 2.13623e-06 Force max component initial, final = 1.1335 1.914e-06 Final line search alpha, max atom move = 1 1.914e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80063 | 0.80063 | 0.80063 | 0.0 | 70.20 Neigh | 0.17363 | 0.17363 | 0.17363 | 0.0 | 15.22 Comm | 0.037842 | 0.037842 | 0.037842 | 0.0 | 3.32 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.05 Other | | 0.1276 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 138 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418848 -2214.0266 -2214.0266 -587.57917 277.95706 -203.75173 -1836.9428 -2214.0266 0 418900 -2214.0277 -2214.0277 25.880246 -52.248491 60.601575 69.287653 -2214.0277 0 419000 -2214.0278 -2214.0278 -5.978005 -13.642552 -2.8122051 -1.4792583 -2214.0278 0 419100 -2214.0278 -2214.0278 1.5861902 2.2036858 0.66565954 1.8892254 -2214.0278 0 419200 -2214.0278 -2214.0278 0.67134425 2.1280806 4.3285677 -4.4426156 -2214.0278 0 419300 -2214.0278 -2214.0278 0.0039658159 -0.058476672 -0.022151954 0.092526074 -2214.0278 0 419400 -2214.0278 -2214.0278 -0.0093125621 -0.015554055 0.0088443763 -0.021228008 -2214.0278 0 419500 -2214.0278 -2214.0278 0.025951133 0.02143984 0.019258587 0.037154973 -2214.0278 0 419600 -2214.0278 -2214.0278 -0.00014271848 -0.0001823752 -0.00018116759 -6.4612661e-05 -2214.0278 0 419627 -2214.0278 -2214.0278 2.202796e-05 -5.4643138e-05 0.00016974227 -4.9015248e-05 -2214.0278 0 Loop time of 1.30813 on 1 procs for 779 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 = -2214.02664088 -2214.02777209 -2214.02777209 Force two-norm initial, final = 1.86151 1.9063e-07 Force max component initial, final = 1.74784 1.61503e-07 Final line search alpha, max atom move = 1 1.61503e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99906 | 0.99906 | 0.99906 | 0.0 | 76.37 Neigh | 0.13484 | 0.13484 | 0.13484 | 0.0 | 10.31 Comm | 0.050683 | 0.050683 | 0.050683 | 0.0 | 3.87 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.09 Other | | 0.1222 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59710 ave 59710 max 59710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59710 Ave neighs/atom = 514.741 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419627 -2214.3033 -2214.3033 -1559.0375 613.08166 -473.64236 -4816.5518 -2214.3033 0 419700 -2214.3098 -2214.3098 -330.49781 -474.38807 -671.42843 154.32308 -2214.3098 0 419800 -2214.3101 -2214.3101 -4.9192482 -8.2984182 -7.3892542 0.92992769 -2214.3101 0 419900 -2214.3101 -2214.3101 10.237765 11.353176 19.651369 -0.29125055 -2214.3101 0 420000 -2214.3101 -2214.3101 8.0864724 7.5814103 7.6644149 9.0135919 -2214.3101 0 420100 -2214.3101 -2214.3101 -0.13407847 0.51933271 -0.29586541 -0.62570272 -2214.3101 0 420200 -2214.3101 -2214.3101 -0.12020564 -0.38060612 0.14104537 -0.12105618 -2214.3101 0 420277 -2214.3101 -2214.3101 -0.17148301 -0.21765267 -0.23575238 -0.061043989 -2214.3101 0 Loop time of 1.09862 on 1 procs for 650 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 = -2214.303337 -2214.31006599 -2214.31006599 Force two-norm initial, final = 4.82897 0.000327234 Force max component initial, final = 4.58273 0.000224284 Final line search alpha, max atom move = 1 0.000224284 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81696 | 0.81696 | 0.81696 | 0.0 | 74.36 Neigh | 0.13954 | 0.13954 | 0.13954 | 0.0 | 12.70 Comm | 0.04265 | 0.04265 | 0.04265 | 0.0 | 3.88 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.06 Other | | 0.09867 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 135 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 : 420277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420277 -2214.752 -2214.752 -2456.0549 939.23231 -737.40349 -7569.9936 -2214.752 0 420300 -2214.7668 -2214.7668 -387.9423 -364.93858 -378.91402 -419.9743 -2214.7668 0 420400 -2214.7689 -2214.7689 -31.805028 -116.5979 38.170644 -16.987827 -2214.7689 0 420500 -2214.7689 -2214.7689 -6.7846355 -6.1385074 9.65287 -23.868269 -2214.7689 0 420600 -2214.7689 -2214.7689 -2.990663 0.82177938 6.3690975 -16.162866 -2214.7689 0 420700 -2214.7689 -2214.7689 0.46465869 0.87474627 0.39298691 0.12624289 -2214.7689 0 420800 -2214.7689 -2214.7689 -0.32526667 0.22471968 -0.54123108 -0.6592886 -2214.7689 0 420900 -2214.7689 -2214.7689 -0.81946102 -0.80200586 -1.6167208 -0.039656428 -2214.7689 0 421000 -2214.7689 -2214.7689 0.19217111 0.17046548 0.17584688 0.23020098 -2214.7689 0 421100 -2214.7689 -2214.7689 0.058282687 0.062382336 -0.11813195 0.23059768 -2214.7689 0 421200 -2214.7689 -2214.7689 0.12210229 0.090803249 0.17214791 0.10335572 -2214.7689 0 421287 -2214.7689 -2214.7689 0.053641535 0.084216224 0.051169107 0.025539274 -2214.7689 0 Loop time of 1.68093 on 1 procs for 1010 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 = -2214.75196337 -2214.76892223 -2214.76892223 Force two-norm initial, final = 7.59017 9.80097e-05 Force max component initial, final = 7.20167 8.01023e-05 Final line search alpha, max atom move = 1 8.01023e-05 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2973 | 1.2973 | 1.2973 | 0.0 | 77.18 Neigh | 0.16192 | 0.16192 | 0.16192 | 0.0 | 9.63 Comm | 0.064063 | 0.064063 | 0.064063 | 0.0 | 3.81 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.06 Other | | 0.1563 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 160 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421287 -2215.372 -2215.372 -3408.116 1168.8713 -1053.0909 -10340.128 -2215.372 0 421300 -2215.3975 -2215.3975 -16.962979 -935.63024 -582.63542 1467.3767 -2215.3975 0 421400 -2215.4035 -2215.4035 -54.56853 -73.467216 -204.84872 114.61035 -2215.4035 0 421500 -2215.4037 -2215.4037 -2.6768237 -3.0263712 49.790506 -54.794606 -2215.4037 0 421600 -2215.4038 -2215.4038 7.4203346 16.418531 -3.2795656 9.1220385 -2215.4038 0 421700 -2215.4038 -2215.4038 -0.71347719 -1.2165266 -1.4539599 0.5300549 -2215.4038 0 421800 -2215.4038 -2215.4038 -0.084161371 -0.26780707 0.0076619591 0.0076610033 -2215.4038 0 421900 -2215.4038 -2215.4038 0.0028646976 0.011271279 -0.0082551655 0.0055779797 -2215.4038 0 422000 -2215.4038 -2215.4038 -1.7023992e-06 -2.4240804e-05 -3.9755577e-05 5.8889183e-05 -2215.4038 0 422100 -2215.4038 -2215.4038 -1.841041e-07 4.8977369e-07 9.8253499e-08 -1.1403395e-06 -2215.4038 0 422101 -2215.4038 -2215.4038 1.4532077e-07 2.2151037e-07 9.0782912e-08 1.2366903e-07 -2215.4038 0 Loop time of 1.53684 on 1 procs for 814 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 = -2215.37195255 -2215.40375453 -2215.40375453 Force two-norm initial, final = 10.354 3.10851e-10 Force max component initial, final = 9.83524 2.10635e-10 Final line search alpha, max atom move = 1 2.10635e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0678 | 1.0678 | 1.0678 | 0.0 | 69.48 Neigh | 0.27461 | 0.27461 | 0.27461 | 0.0 | 17.87 Comm | 0.062196 | 0.062196 | 0.062196 | 0.0 | 4.05 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.06 Other | | 0.1311 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 256 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422101 -2216.162 -2216.162 -4174.1198 1452.88 -1259.0321 -12716.207 -2216.162 0 422200 -2216.2113 -2216.2113 61.956668 188.23402 26.095135 -28.459147 -2216.2113 0 422300 -2216.2116 -2216.2116 100.25468 78.759107 133.84913 88.155816 -2216.2116 0 422400 -2216.2116 -2216.2116 -13.390197 -26.842066 -24.859762 11.531236 -2216.2116 0 422500 -2216.2116 -2216.2116 -20.1837 -9.1663497 -22.788001 -28.59675 -2216.2116 0 422600 -2216.2116 -2216.2116 0.40535126 0.43899506 0.55612018 0.22093853 -2216.2116 0 422700 -2216.2116 -2216.2116 -0.0043470862 0.030499583 -0.0058581752 -0.037682667 -2216.2116 0 422736 -2216.2116 -2216.2116 -0.029947194 -0.037977892 -0.0062238265 -0.045639863 -2216.2116 0 Loop time of 2.09765 on 1 procs for 635 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 = -2216.16201438 -2216.21159912 -2216.21159912 Force two-norm initial, final = 12.7426 5.72581e-05 Force max component initial, final = 12.0923 4.34012e-05 Final line search alpha, max atom move = 1 4.34012e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4547 | 1.4547 | 1.4547 | 0.0 | 69.35 Neigh | 0.33588 | 0.33588 | 0.33588 | 0.0 | 16.01 Comm | 0.075783 | 0.075783 | 0.075783 | 0.0 | 3.61 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.03 Other | | 0.2305 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 Neighbor list builds = 242 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422736 -2217.1107 -2217.1107 -4888.3373 1718.3175 -1503.3572 -14879.972 -2217.1107 0 422800 -2217.178 -2217.178 882.31813 1140.9997 2153.2088 -647.25413 -2217.178 0 422900 -2217.1799 -2217.1799 -107.98776 53.222195 -197.43992 -179.74555 -2217.1799 0 423000 -2217.1799 -2217.1799 8.153006 6.5080684 29.844476 -11.893526 -2217.1799 0 423100 -2217.1799 -2217.1799 2.3166386 10.148919 -6.9097943 3.7107911 -2217.1799 0 423200 -2217.1799 -2217.1799 -4.4742749 -6.5797594 -5.6908498 -1.1522155 -2217.1799 0 423300 -2217.1799 -2217.1799 0.47265084 -0.004514191 0.8361955 0.5862712 -2217.1799 0 423400 -2217.1799 -2217.1799 0.007085557 0.0064105238 0.0063386073 0.0085075399 -2217.1799 0 423500 -2217.1799 -2217.1799 4.0166695e-07 -1.0255987e-05 -8.8305044e-06 2.0291492e-05 -2217.1799 0 423534 -2217.1799 -2217.1799 1.1607356e-06 2.9457229e-08 4.6208691e-07 2.9906626e-06 -2217.1799 0 Loop time of 1.78776 on 1 procs for 798 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 = -2217.11067832 -2217.17991868 -2217.17991868 Force two-norm initial, final = 14.9182 4.26162e-09 Force max component initial, final = 14.1456 2.84314e-09 Final line search alpha, max atom move = 1 2.84314e-09 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.257 | 1.257 | 1.257 | 0.0 | 70.31 Neigh | 0.28866 | 0.28866 | 0.28866 | 0.0 | 16.15 Comm | 0.069238 | 0.069238 | 0.069238 | 0.0 | 3.87 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.05 Other | | 0.1718 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 202 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423534 -2218.1929 -2218.1929 -5434.5601 1860.5853 -1712.0254 -16452.24 -2218.1929 0 423600 -2218.2777 -2218.2777 -208.43908 234.49244 49.980209 -909.78989 -2218.2777 0 423700 -2218.2795 -2218.2795 -23.405929 -106.44636 59.517275 -23.288703 -2218.2795 0 423800 -2218.2796 -2218.2796 0.27417727 56.820602 -11.422504 -44.575566 -2218.2796 0 423900 -2218.2796 -2218.2796 -22.537707 -26.048924 -11.724008 -29.840189 -2218.2796 0 424000 -2218.2796 -2218.2796 -4.3148694 1.737904 -8.1872057 -6.4953067 -2218.2796 0 424100 -2218.2796 -2218.2796 -0.44657664 -1.671306 0.49604395 -0.1644679 -2218.2796 0 424200 -2218.2796 -2218.2796 -0.076726252 -0.2715286 0.0076151882 0.033734653 -2218.2796 0 424300 -2218.2796 -2218.2796 -1.1432424e-05 -0.00035276282 -0.0015786891 0.0018971546 -2218.2796 0 424400 -2218.2796 -2218.2796 -0.00017405081 4.4402235e-05 -0.00046960959 -9.6945057e-05 -2218.2796 0 424500 -2218.2796 -2218.2796 -9.748237e-08 1.8207651e-05 -4.2866747e-07 -1.807143e-05 -2218.2796 0 424520 -2218.2796 -2218.2796 2.6379931e-07 -8.1832845e-07 -4.9032918e-07 2.1000555e-06 -2218.2796 0 Loop time of 1.89814 on 1 procs for 986 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 = -2218.19285054 -2218.27958049 -2218.27958049 Force two-norm initial, final = 16.5041 2.50686e-09 Force max component initial, final = 15.6347 1.99578e-09 Final line search alpha, max atom move = 1 1.99578e-09 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3505 | 1.3505 | 1.3505 | 0.0 | 71.15 Neigh | 0.2847 | 0.2847 | 0.2847 | 0.0 | 15.00 Comm | 0.085527 | 0.085527 | 0.085527 | 0.0 | 4.51 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.05 Other | | 0.1761 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59734 ave 59734 max 59734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59734 Ave neighs/atom = 514.948 Neighbor list builds = 244 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424520 -2219.3558 -2219.3558 -5748.0613 1904.7764 -1884.5899 -17264.37 -2219.3558 0 424600 -2219.4505 -2219.4505 -1229.6698 -1299.0471 -1643.7503 -746.21196 -2219.4505 0 424700 -2219.452 -2219.452 8.1870291 6.7081699 6.4628054 11.390112 -2219.452 0 424800 -2219.452 -2219.452 1.117772 7.472475 -6.1100197 1.9908606 -2219.452 0 424900 -2219.452 -2219.452 -1.5265496 -1.3683973 0.36853045 -3.5797819 -2219.452 0 425000 -2219.452 -2219.452 1.5487315 0.76813697 1.9056585 1.972399 -2219.452 0 425078 -2219.452 -2219.452 0.30610612 0.14361938 0.5192848 0.25541419 -2219.452 0 Loop time of 1.21099 on 1 procs for 558 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 = -2219.35575599 -2219.45204806 -2219.45204806 Force two-norm initial, final = 17.3232 0.000736221 Force max component initial, final = 16.4001 0.000493125 Final line search alpha, max atom move = 1 0.000493125 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82683 | 0.82683 | 0.82683 | 0.0 | 68.28 Neigh | 0.24821 | 0.24821 | 0.24821 | 0.0 | 20.50 Comm | 0.045045 | 0.045045 | 0.045045 | 0.0 | 3.72 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.05 Other | | 0.09018 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 Neighbor list builds = 211 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425078 -2220.5037 -2220.5037 -5644.8626 1804.5769 -2063.893 -16675.272 -2220.5037 0 425100 -2220.5835 -2220.5835 1320.2228 442.27447 2101.0037 1417.3903 -2220.5835 0 425200 -2220.5938 -2220.5938 -19.818882 -69.521933 181.93855 -171.87326 -2220.5938 0 425300 -2220.5941 -2220.5941 4.3402664 8.4859291 -0.5213331 5.0562033 -2220.5941 0 425400 -2220.5941 -2220.5941 -23.836288 34.107961 -65.81401 -39.802815 -2220.5941 0 425500 -2220.5941 -2220.5941 -0.24661468 3.190328 -0.77239271 -3.1577793 -2220.5941 0 425598 -2220.5941 -2220.5941 -0.015854081 0.048459431 -0.018642205 -0.077379469 -2220.5941 0 Loop time of 1.01206 on 1 procs for 520 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 = -2220.50370944 -2220.59413727 -2220.59413727 Force two-norm initial, final = 16.7562 0.000100786 Force max component initial, final = 15.8342 7.34813e-05 Final line search alpha, max atom move = 1 7.34813e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68024 | 0.68024 | 0.68024 | 0.0 | 67.21 Neigh | 0.20937 | 0.20937 | 0.20937 | 0.0 | 20.69 Comm | 0.04078 | 0.04078 | 0.04078 | 0.0 | 4.03 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.05 Other | | 0.081 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 194 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425598 -2221.4859 -2221.4859 -4687.4755 1664.735 -1958.9046 -13768.257 -2221.4859 0 425600 -2221.4896 -2221.4896 -2369.5945 -3993.2213 -3283.9727 168.41038 -2221.4896 0 425700 -2221.5486 -2221.5486 -0.6455341 -76.284843 78.677645 -4.329405 -2221.5486 0 425800 -2221.549 -2221.549 -12.853442 21.557572 -26.675811 -33.442088 -2221.549 0 425900 -2221.5491 -2221.5491 -35.759167 -20.466186 -41.849075 -44.962238 -2221.5491 0 426000 -2221.5491 -2221.5491 -0.32094572 -0.31569905 0.17005257 -0.81719067 -2221.5491 0 426100 -2221.5491 -2221.5491 0.12750713 -1.0452139 1.0171098 0.41062542 -2221.5491 0 426200 -2221.5491 -2221.5491 0.049139244 0.061040419 -0.015925441 0.10230276 -2221.5491 0 426300 -2221.5491 -2221.5491 0.0041693229 0.0040936956 0.0077236607 0.00069061243 -2221.5491 0 426400 -2221.5491 -2221.5491 -1.0357709e-05 1.03659e-05 -1.0584219e-05 -3.0854809e-05 -2221.5491 0 426434 -2221.5491 -2221.5491 -9.805044e-06 -1.4198721e-05 -7.1826904e-06 -8.0337204e-06 -2221.5491 0 Loop time of 1.51352 on 1 procs for 836 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 = -2221.48589304 -2221.54905281 -2221.54905281 Force two-norm initial, final = 13.9059 1.70345e-08 Force max component initial, final = 13.0688 1.34714e-08 Final line search alpha, max atom move = 1 1.34714e-08 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1065 | 1.1065 | 1.1065 | 0.0 | 73.11 Neigh | 0.19607 | 0.19607 | 0.19607 | 0.0 | 12.95 Comm | 0.058347 | 0.058347 | 0.058347 | 0.0 | 3.86 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.06 Other | | 0.1515 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 180 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426434 -2222.1024 -2222.1024 -2905.0525 1367.6459 -1521.7824 -8561.021 -2222.1024 0 426500 -2222.1268 -2222.1268 45.496936 8.5126073 29.513613 98.464586 -2222.1268 0 426600 -2222.1271 -2222.1271 74.547762 64.299968 102.76758 56.575736 -2222.1271 0 426700 -2222.1271 -2222.1271 -4.2675032 -7.9067683 -10.232731 5.3369897 -2222.1271 0 426800 -2222.1272 -2222.1272 2.1047704 3.5285521 4.3165336 -1.5307745 -2222.1272 0 426900 -2222.1272 -2222.1272 -2.0838403 -1.9401854 -0.6873307 -3.6240046 -2222.1272 0 427000 -2222.1272 -2222.1272 -4.5153226 -2.8473678 -1.7331451 -8.9654551 -2222.1272 0 427100 -2222.1272 -2222.1272 -0.13998753 0.20702465 0.048068593 -0.67505582 -2222.1272 0 427127 -2222.1272 -2222.1272 -0.11556143 -0.014142352 0.088119541 -0.42066147 -2222.1272 0 Loop time of 1.32235 on 1 procs for 693 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 = -2222.10239563 -2222.12715311 -2222.12715311 Force two-norm initial, final = 8.74198 0.000473209 Force max component initial, final = 8.12368 0.000399191 Final line search alpha, max atom move = 1 0.000399191 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9277 | 0.9277 | 0.9277 | 0.0 | 70.16 Neigh | 0.2152 | 0.2152 | 0.2152 | 0.0 | 16.27 Comm | 0.067211 | 0.067211 | 0.067211 | 0.0 | 5.08 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.06 Other | | 0.1113 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 196 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427127 -2222.1708 -2222.1708 -180.96093 986.3813 -838.46249 -690.80161 -2222.1708 0 427200 -2222.1727 -2222.1727 -53.433731 73.096258 67.682708 -301.08016 -2222.1727 0 427300 -2222.1728 -2222.1728 3.2545504 12.079047 10.668733 -12.984129 -2222.1728 0 427400 -2222.1728 -2222.1728 36.44798 67.027947 43.582346 -1.2663545 -2222.1728 0 427500 -2222.1728 -2222.1728 0.78659703 0.43218663 1.8581519 0.069452515 -2222.1728 0 427600 -2222.1728 -2222.1728 -0.044497864 -0.38048383 0.1807282 0.066262037 -2222.1728 0 427700 -2222.1728 -2222.1728 0.052318994 0.02030443 0.050486663 0.08616589 -2222.1728 0 427800 -2222.1728 -2222.1728 0.002474571 -0.0002626795 0.0032091198 0.0044772726 -2222.1728 0 427886 -2222.1728 -2222.1728 -0.00019368677 0.0016902252 -0.0017758283 -0.00049545717 -2222.1728 0 Loop time of 1.37263 on 1 procs for 759 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 = -2222.1707709 -2222.17280522 -2222.17280522 Force two-norm initial, final = 1.5851 3.3478e-06 Force max component initial, final = 0.935824 1.68485e-06 Final line search alpha, max atom move = 1 1.68485e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0007 | 1.0007 | 1.0007 | 0.0 | 72.90 Neigh | 0.19747 | 0.19747 | 0.19747 | 0.0 | 14.39 Comm | 0.053766 | 0.053766 | 0.053766 | 0.0 | 3.92 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.06 Other | | 0.1197 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 192 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427886 -2221.6326 -2221.6326 2791.2 358.56498 -32.423446 8047.4585 -2221.6326 0 427900 -2221.6507 -2221.6507 671.20725 1263.8648 1607.8875 -858.13058 -2221.6507 0 428000 -2221.6532 -2221.6532 -55.724163 -91.47875 101.9427 -177.63644 -2221.6532 0 428100 -2221.6534 -2221.6534 -0.8110624 7.7345092 5.7712558 -15.938952 -2221.6534 0 428200 -2221.6534 -2221.6534 10.964547 28.962691 -23.256027 27.186978 -2221.6534 0 428300 -2221.6534 -2221.6534 -0.58510637 -0.71943422 0.31310755 -1.3489924 -2221.6534 0 428400 -2221.6534 -2221.6534 0.069767431 0.18663938 0.092540489 -0.069877572 -2221.6534 0 428500 -2221.6534 -2221.6534 -0.018912223 -0.086388103 -0.051802617 0.08145405 -2221.6534 0 428600 -2221.6534 -2221.6534 0.017426101 0.017401972 0.020389957 0.014486372 -2221.6534 0 428674 -2221.6534 -2221.6534 0.00010060323 0.00014850701 0.00010858311 4.4719575e-05 -2221.6534 0 Loop time of 1.92577 on 1 procs for 788 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 = -2221.63259142 -2221.65341291 -2221.65341291 Force two-norm initial, final = 8.04694 1.11382e-06 Force max component initial, final = 7.63489 2.45677e-07 Final line search alpha, max atom move = 1 2.45677e-07 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4343 | 1.4343 | 1.4343 | 0.0 | 74.48 Neigh | 0.24169 | 0.24169 | 0.24169 | 0.0 | 12.55 Comm | 0.10651 | 0.10651 | 0.10651 | 0.0 | 5.53 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.04 Other | | 0.1422 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59820 ave 59820 max 59820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59820 Ave neighs/atom = 515.69 Neighbor list builds = 228 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428674 -2220.6106 -2220.6106 5428.2431 -300.44396 717.60479 15867.569 -2220.6106 0 428700 -2220.676 -2220.676 -314.02085 -102.07237 -343.77512 -496.21506 -2220.676 0 428800 -2220.6814 -2220.6814 51.914729 28.406082 69.179932 58.158175 -2220.6814 0 428900 -2220.6817 -2220.6817 -56.435386 -106.87717 1.4233972 -63.852382 -2220.6817 0 429000 -2220.6817 -2220.6817 1.4088921 -3.8064481 4.4408767 3.5922476 -2220.6817 0 429100 -2220.6817 -2220.6817 0.0079504247 -0.030711391 -0.015401017 0.069963681 -2220.6817 0 429200 -2220.6817 -2220.6817 0.0085975351 -0.00082537776 0.0036922453 0.022925738 -2220.6817 0 429257 -2220.6817 -2220.6817 -0.006613183 -0.0075788704 -0.0065489793 -0.0057116991 -2220.6817 0 Loop time of 1.31538 on 1 procs for 583 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.6106406 -2220.68167795 -2220.68167795 Force two-norm initial, final = 15.8007 1.17856e-05 Force max component initial, final = 15.0565 7.19447e-06 Final line search alpha, max atom move = 1 7.19447e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95302 | 0.95302 | 0.95302 | 0.0 | 72.45 Neigh | 0.20254 | 0.20254 | 0.20254 | 0.0 | 15.40 Comm | 0.046134 | 0.046134 | 0.046134 | 0.0 | 3.51 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.05 Other | | 0.1128 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59824 ave 59824 max 59824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59824 Ave neighs/atom = 515.724 Neighbor list builds = 189 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 : 429257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429257 -2219.3276 -2219.3276 7057.9964 -920.61082 1208.2045 20886.395 -2219.3276 0 429300 -2219.4408 -2219.4408 430.29316 1240.9412 -929.61199 979.55029 -2219.4408 0 429400 -2219.4449 -2219.4449 -421.55841 -807.15216 -403.60102 -53.922035 -2219.4449 0 429500 -2219.4452 -2219.4452 -15.504948 -29.623464 -13.812651 -3.0787292 -2219.4452 0 429600 -2219.4452 -2219.4452 3.0173486 5.0721699 3.9641039 0.015771998 -2219.4452 0 429700 -2219.4452 -2219.4452 0.63269321 -3.3919645 5.5221326 -0.23208853 -2219.4452 0 429800 -2219.4452 -2219.4452 -0.12628432 -0.063913199 -0.058340721 -0.25659903 -2219.4452 0 429900 -2219.4452 -2219.4452 -0.12778833 -0.10288166 0.054720996 -0.33520433 -2219.4452 0 430000 -2219.4452 -2219.4452 -0.038086854 -0.053780298 -0.023013899 -0.037466364 -2219.4452 0 430036 -2219.4452 -2219.4452 -0.0041663976 0.011569977 -0.0034066067 -0.020662563 -2219.4452 0 Loop time of 1.52513 on 1 procs for 779 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 = -2219.32760101 -2219.44521133 -2219.44521133 Force two-norm initial, final = 20.8115 2.31183e-05 Force max component initial, final = 19.8249 1.9611e-05 Final line search alpha, max atom move = 1 1.9611e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0905 | 1.0905 | 1.0905 | 0.0 | 71.50 Neigh | 0.23385 | 0.23385 | 0.23385 | 0.0 | 15.33 Comm | 0.0598 | 0.0598 | 0.0598 | 0.0 | 3.92 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.06 Other | | 0.1399 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59823 ave 59823 max 59823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59823 Ave neighs/atom = 515.716 Neighbor list builds = 203 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430036 -2217.9846 -2217.9846 7658.9408 -1419.3367 1426.1822 22969.977 -2217.9846 0 430100 -2218.1194 -2218.1194 1742.4342 1656.3014 2687.7631 883.23789 -2218.1194 0 430200 -2218.1225 -2218.1225 -84.786638 -348.49661 70.524501 23.612199 -2218.1225 0 430300 -2218.1226 -2218.1226 42.304686 51.837786 25.586046 49.490225 -2218.1226 0 430400 -2218.1226 -2218.1226 15.045575 18.596023 14.456897 12.083806 -2218.1226 0 430500 -2218.1226 -2218.1226 1.6693312 1.0665055 1.6798584 2.2616298 -2218.1226 0 430600 -2218.1226 -2218.1226 0.073830746 -1.1378226 1.0275239 0.33179096 -2218.1226 0 430700 -2218.1226 -2218.1226 0.11202476 0.20996745 0.032526514 0.093580313 -2218.1226 0 430800 -2218.1226 -2218.1226 7.6246104e-05 0.0014915965 -0.0012497871 -1.307108e-05 -2218.1226 0 430900 -2218.1226 -2218.1226 1.6003786e-05 9.2924399e-06 5.3188148e-05 -1.4469228e-05 -2218.1226 0 431000 -2218.1226 -2218.1226 3.1711871e-08 -6.7875089e-08 9.3047954e-08 6.996275e-08 -2218.1226 0 431048 -2218.1226 -2218.1226 -8.2689904e-08 -1.2269937e-08 -8.5715454e-08 -1.5008432e-07 -2218.1226 0 Loop time of 1.91527 on 1 procs for 1012 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 = -2217.98457575 -2218.12256718 -2218.12256718 Force two-norm initial, final = 22.8992 1.6574e-10 Force max component initial, final = 21.8114 1.42506e-10 Final line search alpha, max atom move = 1 1.42506e-10 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4434 | 1.4434 | 1.4434 | 0.0 | 75.36 Neigh | 0.21261 | 0.21261 | 0.21261 | 0.0 | 11.10 Comm | 0.072834 | 0.072834 | 0.072834 | 0.0 | 3.80 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.02 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.06 Other | | 0.185 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 178 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431048 -2216.7079 -2216.7079 7540.1721 -1684.2559 1429.0993 22875.673 -2216.7079 0 431100 -2216.8378 -2216.8378 167.14379 342.34431 -28.022714 187.10978 -2216.8378 0 431200 -2216.8413 -2216.8413 -155.29555 -82.349301 -140.07628 -243.46106 -2216.8413 0 431300 -2216.8414 -2216.8414 -0.10020175 -3.5053245 7.198781 -3.9940618 -2216.8414 0 431400 -2216.8414 -2216.8414 -0.59220907 -1.8781022 -0.17175745 0.27323238 -2216.8414 0 431500 -2216.8414 -2216.8414 0.044385707 0.033097203 0.095797862 0.0042620562 -2216.8414 0 431600 -2216.8414 -2216.8414 0.0054274905 0.0059516856 -0.0029373007 0.013268087 -2216.8414 0 431643 -2216.8414 -2216.8414 -0.0030272779 0.0044724267 -0.011422141 -0.0021321199 -2216.8414 0 Loop time of 1.29502 on 1 procs for 595 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 = -2216.70790279 -2216.84138934 -2216.84138934 Force two-norm initial, final = 22.7987 1.18604e-05 Force max component initial, final = 21.7317 1.08552e-05 Final line search alpha, max atom move = 1 1.08552e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91227 | 0.91227 | 0.91227 | 0.0 | 70.44 Neigh | 0.22385 | 0.22385 | 0.22385 | 0.0 | 17.29 Comm | 0.048768 | 0.048768 | 0.048768 | 0.0 | 3.77 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.05 Other | | 0.1093 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 191 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431643 -2215.5643 -2215.5643 6852.6855 -1812.3652 1365.779 21004.643 -2215.5643 0 431700 -2215.6727 -2215.6727 -317.68424 -412.77763 -506.45036 -33.824715 -2215.6727 0 431800 -2215.6771 -2215.6771 3.4440754 -28.610726 -17.7632 56.706153 -2215.6771 0 431900 -2215.6772 -2215.6772 7.0796224 10.132597 4.9169429 6.1893277 -2215.6772 0 432000 -2215.6772 -2215.6772 53.281255 62.20637 -4.2221764 101.85957 -2215.6772 0 432100 -2215.6772 -2215.6772 -0.13954776 1.1745872 -2.3708149 0.77758439 -2215.6772 0 432200 -2215.6772 -2215.6772 0.028948915 -0.080876579 0.072215594 0.095507731 -2215.6772 0 432209 -2215.6772 -2215.6772 -0.15853747 0.0077630407 -0.25439141 -0.22898403 -2215.6772 0 Loop time of 1.21014 on 1 procs for 566 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 = -2215.56429943 -2215.67718635 -2215.67718635 Force two-norm initial, final = 20.9541 0.000370224 Force max component initial, final = 19.9633 0.000241871 Final line search alpha, max atom move = 1 0.000241871 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79097 | 0.79097 | 0.79097 | 0.0 | 65.36 Neigh | 0.25381 | 0.25381 | 0.25381 | 0.0 | 20.97 Comm | 0.048823 | 0.048823 | 0.048823 | 0.0 | 4.03 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.06 Other | | 0.1157 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 197 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 : 432209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432209 -2214.5821 -2214.5821 6028.9607 -1618.1378 1186.8843 18518.136 -2214.5821 0 432300 -2214.6684 -2214.6684 91.389371 -16.870628 -54.604224 345.64296 -2214.6684 0 432400 -2214.6693 -2214.6693 3.1831766 30.813528 12.704793 -33.968791 -2214.6693 0 432500 -2214.6693 -2214.6693 28.280796 6.6558164 32.567234 45.619339 -2214.6693 0 432600 -2214.6694 -2214.6694 8.3607754 5.2693568 -2.9975843 22.810554 -2214.6694 0 432700 -2214.6694 -2214.6694 -35.974579 -71.645803 -19.928016 -16.349917 -2214.6694 0 432800 -2214.6694 -2214.6694 -0.0038417956 -0.015460893 -0.0012407515 0.0051762579 -2214.6694 0 432900 -2214.6694 -2214.6694 -0.00013600538 0.0018446518 -0.00021521878 -0.0020374492 -2214.6694 0 433000 -2214.6694 -2214.6694 -2.8973071e-08 1.4993815e-07 -8.9814549e-07 6.6128813e-07 -2214.6694 0 433007 -2214.6694 -2214.6694 8.3066088e-08 6.2890723e-08 2.0709711e-07 -2.0789568e-08 -2214.6694 0 Loop time of 1.65011 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 = -2214.58209827 -2214.66935548 -2214.66935548 Force two-norm initial, final = 18.4573 1.22465e-09 Force max component initial, final = 17.6077 3.05484e-10 Final line search alpha, max atom move = 1 3.05484e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1073 | 1.1073 | 1.1073 | 0.0 | 67.11 Neigh | 0.33304 | 0.33304 | 0.33304 | 0.0 | 20.18 Comm | 0.067181 | 0.067181 | 0.067181 | 0.0 | 4.07 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.06 Other | | 0.1414 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59819 ave 59819 max 59819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59819 Ave neighs/atom = 515.681 Neighbor list builds = 289 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433007 -2213.7716 -2213.7716 4950.0827 -1503.496 976.14826 15377.596 -2213.7716 0 433100 -2213.8322 -2213.8322 -65.191683 -256.22221 -451.65593 512.30309 -2213.8322 0 433200 -2213.8327 -2213.8327 55.527394 71.712794 50.410403 44.458984 -2213.8327 0 433300 -2213.8327 -2213.8327 -5.2695364 1.479521 21.245582 -38.533712 -2213.8327 0 433400 -2213.8327 -2213.8327 0.91331148 4.0971631 13.927257 -15.284486 -2213.8327 0 433500 -2213.8327 -2213.8327 0.49220884 -3.5104957 5.8728355 -0.88571334 -2213.8327 0 433552 -2213.8327 -2213.8327 0.075936705 0.095036447 -0.017533569 0.15030724 -2213.8327 0 Loop time of 1.18184 on 1 procs for 545 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 = -2213.77156962 -2213.83267375 -2213.83267375 Force two-norm initial, final = 15.3414 0.000180171 Force max component initial, final = 14.6273 0.000142972 Final line search alpha, max atom move = 1 0.000142972 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78439 | 0.78439 | 0.78439 | 0.0 | 66.37 Neigh | 0.2441 | 0.2441 | 0.2441 | 0.0 | 20.65 Comm | 0.048703 | 0.048703 | 0.048703 | 0.0 | 4.12 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.06 Other | | 0.1038 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59764 ave 59764 max 59764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59764 Ave neighs/atom = 515.207 Neighbor list builds = 201 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433552 -2213.1323 -2213.1323 3916.5892 -1218.2388 759.02844 12208.978 -2213.1323 0 433600 -2213.1696 -2213.1696 -414.17797 -614.05978 -44.461384 -584.01274 -2213.1696 0 433700 -2213.1711 -2213.1711 25.234477 9.7168183 8.9141052 57.072506 -2213.1711 0 433800 -2213.1711 -2213.1711 1.7113733 3.1292228 -3.7607568 5.765654 -2213.1711 0 433878 -2213.1711 -2213.1711 0.37962708 0.55413858 0.9481936 -0.36345096 -2213.1711 0 Loop time of 0.803075 on 1 procs for 326 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 = -2213.13228246 -2213.17111353 -2213.17111353 Force two-norm initial, final = 12.177 0.00165784 Force max component initial, final = 11.6171 0.000902449 Final line search alpha, max atom move = 1 0.000902449 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46785 | 0.46785 | 0.46785 | 0.0 | 58.26 Neigh | 0.23763 | 0.23763 | 0.23763 | 0.0 | 29.59 Comm | 0.034853 | 0.034853 | 0.034853 | 0.0 | 4.34 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.04 Other | | 0.0623 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 198 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433878 -2212.6622 -2212.6622 2825.3034 -1031.7434 540.21669 8967.437 -2212.6622 0 433900 -2212.6813 -2212.6813 97.248076 217.8841 13.539566 60.320566 -2212.6813 0 434000 -2212.6835 -2212.6835 4.7040843 53.983987 59.275473 -99.147207 -2212.6835 0 434100 -2212.6836 -2212.6836 -6.474595 -8.853645 -2.3134106 -8.2567294 -2212.6836 0 434200 -2212.6836 -2212.6836 -91.478538 -137.95161 -63.03828 -73.445721 -2212.6836 0 434300 -2212.6836 -2212.6836 -0.18641602 0.55819719 -0.56858336 -0.5488619 -2212.6836 0 434400 -2212.6836 -2212.6836 0.98202824 1.052898 1.267691 0.62549567 -2212.6836 0 434412 -2212.6836 -2212.6836 0.97018601 0.72271151 0.89233497 1.2955116 -2212.6836 0 Loop time of 1.2829 on 1 procs for 534 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 = -2212.66222793 -2212.68361266 -2212.68361266 Force two-norm initial, final = 8.9564 0.00165848 Force max component initial, final = 8.53503 0.00123304 Final line search alpha, max atom move = 1 0.00123304 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85233 | 0.85233 | 0.85233 | 0.0 | 66.44 Neigh | 0.28055 | 0.28055 | 0.28055 | 0.0 | 21.87 Comm | 0.0439 | 0.0439 | 0.0439 | 0.0 | 3.42 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.04 Other | | 0.1054 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59711 ave 59711 max 59711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59711 Ave neighs/atom = 514.75 Neighbor list builds = 190 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434412 -2212.3584 -2212.3584 1834.6646 -651.30247 353.66179 5801.6345 -2212.3584 0 434500 -2212.3674 -2212.3674 -320.34815 -180.16163 -536.69042 -244.1924 -2212.3674 0 434600 -2212.3675 -2212.3675 -5.0293583 -19.105148 -3.1155504 7.1326233 -2212.3675 0 434700 -2212.3675 -2212.3675 1.5316837 -0.50198264 0.40098428 4.6960495 -2212.3675 0 434800 -2212.3675 -2212.3675 -1.1826197 -0.93342561 -1.1624503 -1.4519832 -2212.3675 0 434900 -2212.3675 -2212.3675 -0.12806524 0.012560498 -0.44826726 0.051511046 -2212.3675 0 434987 -2212.3675 -2212.3675 0.00086769731 0.041372999 -0.12327627 0.084506365 -2212.3675 0 Loop time of 1.20267 on 1 procs for 575 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 = -2212.35835185 -2212.36750948 -2212.36750948 Force two-norm initial, final = 5.79434 0.000228129 Force max component initial, final = 5.52299 0.00011737 Final line search alpha, max atom move = 1 0.00011737 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83777 | 0.83777 | 0.83777 | 0.0 | 69.66 Neigh | 0.21788 | 0.21788 | 0.21788 | 0.0 | 18.12 Comm | 0.043147 | 0.043147 | 0.043147 | 0.0 | 3.59 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.05 Other | | 0.1031 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59708 ave 59708 max 59708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59708 Ave neighs/atom = 514.724 Neighbor list builds = 174 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434987 -2212.2176 -2212.2176 882.65332 -237.86201 178.41287 2707.4091 -2212.2176 0 435000 -2212.2194 -2212.2194 143.5302 145.84616 126.30368 158.44075 -2212.2194 0 435100 -2212.2198 -2212.2198 14.297582 -4.9680966 43.930801 3.9300407 -2212.2198 0 435200 -2212.2198 -2212.2198 24.553546 24.930779 26.006907 22.722952 -2212.2198 0 435300 -2212.2198 -2212.2198 7.2397844 20.93517 -5.9546632 6.7388462 -2212.2198 0 435400 -2212.2198 -2212.2198 0.0027245484 -0.2536211 0.45742009 -0.19562535 -2212.2198 0 435500 -2212.2198 -2212.2198 -0.00023195274 -0.00054693079 -0.00025289543 0.00010396801 -2212.2198 0 435600 -2212.2198 -2212.2198 -9.9226979e-05 -0.00010879055 -8.899118e-05 -9.9899203e-05 -2212.2198 0 435657 -2212.2198 -2212.2198 9.1220857e-08 1.1000072e-07 -2.9991938e-08 1.9365379e-07 -2212.2198 0 Loop time of 1.56649 on 1 procs for 670 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 = -2212.2176332 -2212.21982429 -2212.21982429 Force two-norm initial, final = 2.70614 2.87544e-10 Force max component initial, final = 2.57772 1.84378e-10 Final line search alpha, max atom move = 1 1.84378e-10 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1806 | 1.1806 | 1.1806 | 0.0 | 75.37 Neigh | 0.16013 | 0.16013 | 0.16013 | 0.0 | 10.22 Comm | 0.050192 | 0.050192 | 0.050192 | 0.0 | 3.20 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.05 Other | | 0.1746 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59636 ave 59636 max 59636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59636 Ave neighs/atom = 514.103 Neighbor list builds = 148 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435657 -2212.2396 -2212.2396 -79.500246 75.078202 0.26704894 -313.84599 -2212.2396 0 435700 -2212.2398 -2212.2398 -58.863684 -34.690256 -90.748966 -51.15183 -2212.2398 0 435800 -2212.2398 -2212.2398 1.0422923 5.7657817 4.6491309 -7.2880355 -2212.2398 0 435900 -2212.2398 -2212.2398 -10.195989 -16.899328 -15.415317 1.7266787 -2212.2398 0 436000 -2212.2398 -2212.2398 -0.44586917 -0.20488713 -0.710745 -0.4219754 -2212.2398 0 436100 -2212.2398 -2212.2398 -0.067665604 -0.27526947 -0.089742572 0.16201523 -2212.2398 0 436200 -2212.2398 -2212.2398 -0.018800827 -0.12988475 -0.1905126 0.26399487 -2212.2398 0 436300 -2212.2398 -2212.2398 -0.0021000921 0.00064528817 0.0068318083 -0.013777373 -2212.2398 0 436400 -2212.2398 -2212.2398 0.00012361578 -0.00011792538 0.00039456473 9.4207977e-05 -2212.2398 0 436441 -2212.2398 -2212.2398 6.2992889e-07 4.4653478e-06 3.9211911e-06 -6.4967522e-06 -2212.2398 0 Loop time of 1.34514 on 1 procs for 784 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 = -2212.23957789 -2212.23979587 -2212.23979587 Force two-norm initial, final = 0.392252 8.45053e-09 Force max component initial, final = 0.298831 6.18595e-09 Final line search alpha, max atom move = 1 6.18595e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0141 | 1.0141 | 1.0141 | 0.0 | 75.39 Neigh | 0.14759 | 0.14759 | 0.14759 | 0.0 | 10.97 Comm | 0.066134 | 0.066134 | 0.066134 | 0.0 | 4.92 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.06 Other | | 0.1163 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59691 ave 59691 max 59691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59691 Ave neighs/atom = 514.578 Neighbor list builds = 148 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436441 -2212.4239 -2212.4239 -1034.7923 385.08697 -187.46094 -3302.0029 -2212.4239 0 436500 -2212.427 -2212.427 -89.94645 40.490455 -125.53325 -184.79656 -2212.427 0 436600 -2212.4271 -2212.4271 2.2472339 1.9621443 2.129923 2.6496343 -2212.4271 0 436700 -2212.4271 -2212.4271 -5.488864 -4.5055671 -6.171199 -5.789826 -2212.4271 0 436800 -2212.4271 -2212.4271 -1.898759 -2.3804629 -1.9447961 -1.3710178 -2212.4271 0 436900 -2212.4271 -2212.4271 0.050558364 0.053307384 0.017547092 0.080820615 -2212.4271 0 437000 -2212.4271 -2212.4271 0.0048233417 0.0054916544 0.0068841025 0.0020942682 -2212.4271 0 437046 -2212.4271 -2212.4271 0.00062938965 0.0011879971 0.0013596149 -0.0006594431 -2212.4271 0 Loop time of 1.10595 on 1 procs for 605 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.42390236 -2212.42712338 -2212.42712338 Force two-norm initial, final = 3.30099 3.25078e-06 Force max component initial, final = 3.14401 1.29447e-06 Final line search alpha, max atom move = 1 1.29447e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80781 | 0.80781 | 0.80781 | 0.0 | 73.04 Neigh | 0.15986 | 0.15986 | 0.15986 | 0.0 | 14.45 Comm | 0.042659 | 0.042659 | 0.042659 | 0.0 | 3.86 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.06 Other | | 0.09486 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59731 ave 59731 max 59731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59731 Ave neighs/atom = 514.922 Neighbor list builds = 148 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437046 -2212.7721 -2212.7721 -1940.0642 702.96674 -373.76648 -6149.3927 -2212.7721 0 437100 -2212.7825 -2212.7825 -126.69922 32.029888 -244.43533 -167.69223 -2212.7825 0 437200 -2212.7831 -2212.7831 8.017346 -49.333725 60.23577 13.149993 -2212.7831 0 437300 -2212.7831 -2212.7831 3.0049787 9.3188389 8.2065699 -8.5104727 -2212.7831 0 437400 -2212.7831 -2212.7831 -10.319747 -6.3663353 -4.880905 -19.712001 -2212.7831 0 437500 -2212.7831 -2212.7831 -0.19036816 -0.26434436 -0.03996125 -0.26679887 -2212.7831 0 437600 -2212.7831 -2212.7831 0.050958105 0.038536845 0.047772396 0.066565075 -2212.7831 0 437661 -2212.7831 -2212.7831 0.00066197025 0.0033625014 -0.00026138365 -0.0011152069 -2212.7831 0 Loop time of 1.13248 on 1 procs for 615 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 = -2212.77211187 -2212.78311541 -2212.78311541 Force two-norm initial, final = 6.1404 1.80635e-05 Force max component initial, final = 5.8547 3.37821e-06 Final line search alpha, max atom move = 1 3.37821e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7936 | 0.7936 | 0.7936 | 0.0 | 70.08 Neigh | 0.1973 | 0.1973 | 0.1973 | 0.0 | 17.42 Comm | 0.045233 | 0.045233 | 0.045233 | 0.0 | 3.99 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.06 Other | | 0.09555 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 Neighbor list builds = 188 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 : 437661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437661 -2213.2867 -2213.2867 -2881.4264 899.43876 -570.58211 -8973.1358 -2213.2867 0 437700 -2213.3089 -2213.3089 -90.61832 -106.9043 -105.18823 -59.762439 -2213.3089 0 437800 -2213.3102 -2213.3102 -34.607368 -94.1186 -6.1786898 -3.524815 -2213.3102 0 437900 -2213.3103 -2213.3103 -9.5389894 -0.5579034 12.117401 -40.176465 -2213.3103 0 438000 -2213.3103 -2213.3103 2.3039662 -1.8432585 -0.64250339 9.3976607 -2213.3103 0 438100 -2213.3103 -2213.3103 0.81922891 -0.034162601 1.798646 0.69320331 -2213.3103 0 438200 -2213.3103 -2213.3103 -0.069521158 -0.10576802 -0.075026651 -0.027768801 -2213.3103 0 438300 -2213.3103 -2213.3103 0.10294851 0.064790376 0.058431492 0.18562365 -2213.3103 0 438400 -2213.3103 -2213.3103 0.00033409566 -0.012937538 0.0042766579 0.0096631674 -2213.3103 0 438423 -2213.3103 -2213.3103 -0.00056926682 -0.0037060832 0.0029942383 -0.0009959556 -2213.3103 0 Loop time of 1.38736 on 1 procs for 762 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.28672245 -2213.31028176 -2213.31028176 Force two-norm initial, final = 8.94476 4.64333e-06 Force max component initial, final = 8.54187 3.52711e-06 Final line search alpha, max atom move = 1 3.52711e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0076 | 1.0076 | 1.0076 | 0.0 | 72.63 Neigh | 0.19364 | 0.19364 | 0.19364 | 0.0 | 13.96 Comm | 0.053222 | 0.053222 | 0.053222 | 0.0 | 3.84 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.06 Other | | 0.1319 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 180 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438423 -2213.9715 -2213.9715 -3724.8602 1134.5819 -707.05497 -11602.108 -2213.9715 0 438500 -2214.011 -2214.011 53.202564 64.498934 9.6990207 85.409738 -2214.011 0 438600 -2214.0118 -2214.0118 -22.125719 -49.503568 -37.041458 20.167871 -2214.0118 0 438700 -2214.0119 -2214.0119 8.9548883 19.181794 24.817232 -17.134362 -2214.0119 0 438800 -2214.0119 -2214.0119 2.378668 10.894782 -1.8765969 -1.8821808 -2214.0119 0 438900 -2214.0119 -2214.0119 -2.2329326 -0.3599567 -3.5836596 -2.7551817 -2214.0119 0 439000 -2214.0119 -2214.0119 -0.99997112 -1.3634806 -0.2874456 -1.3489872 -2214.0119 0 439032 -2214.0119 -2214.0119 -0.57815484 -0.80220127 -0.2389973 -0.69326596 -2214.0119 0 Loop time of 1.27791 on 1 procs for 609 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 = -2213.97153361 -2214.01186098 -2214.01186098 Force two-norm initial, final = 11.5656 0.00131531 Force max component initial, final = 11.0421 0.000763236 Final line search alpha, max atom move = 1 0.000763236 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83883 | 0.83883 | 0.83883 | 0.0 | 65.64 Neigh | 0.27826 | 0.27826 | 0.27826 | 0.0 | 21.77 Comm | 0.066274 | 0.066274 | 0.066274 | 0.0 | 5.19 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.05 Other | | 0.0938 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59755 ave 59755 max 59755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59755 Ave neighs/atom = 515.129 Neighbor list builds = 280 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439032 -2214.8276 -2214.8276 -4607.0401 1275.3181 -908.21221 -14188.226 -2214.8276 0 439100 -2214.8874 -2214.8874 -1049.6834 -1295.492 -1188.4389 -665.11922 -2214.8874 0 439200 -2214.8886 -2214.8886 -3.4340753 -19.754059 4.2138476 5.2379852 -2214.8886 0 439300 -2214.8887 -2214.8887 -18.308127 -44.716894 15.341564 -25.549051 -2214.8887 0 439400 -2214.8887 -2214.8887 0.32449541 19.980052 -3.886665 -15.119901 -2214.8887 0 439500 -2214.8887 -2214.8887 0.34854357 1.3022793 -0.90165154 0.64500299 -2214.8887 0 439600 -2214.8887 -2214.8887 0.52964485 0.544157 0.34985216 0.69492538 -2214.8887 0 439700 -2214.8887 -2214.8887 -0.67745869 -0.81313049 -0.30779173 -0.91145385 -2214.8887 0 439796 -2214.8887 -2214.8887 -0.026790449 -0.030612674 -0.20548744 0.15572877 -2214.8887 0 Loop time of 1.54114 on 1 procs for 764 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 = -2214.82761473 -2214.88868289 -2214.88868289 Force two-norm initial, final = 14.1339 0.000268011 Force max component initial, final = 13.4995 0.000195452 Final line search alpha, max atom move = 1 0.000195452 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1085 | 1.1085 | 1.1085 | 0.0 | 71.93 Neigh | 0.23982 | 0.23982 | 0.23982 | 0.0 | 15.56 Comm | 0.069162 | 0.069162 | 0.069162 | 0.0 | 4.49 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.05 Other | | 0.1227 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 223 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439796 -2215.8502 -2215.8502 -5352.2157 1387.6128 -1018.4499 -16425.81 -2215.8502 0 439800 -2215.899 -2215.899 4391.4938 7182.6189 12267.062 -6275.1998 -2215.899 0 439900 -2215.9337 -2215.9337 80.500249 136.07687 223.3835 -117.95962 -2215.9337 0 440000 -2215.934 -2215.934 6.3330875 12.819673 -21.946185 28.125774 -2215.934 0 440100 -2215.9341 -2215.9341 -12.847113 0.037421712 -20.517241 -18.061521 -2215.9341 0 440200 -2215.9341 -2215.9341 0.91894059 1.236313 -0.41986919 1.940378 -2215.9341 0 440300 -2215.9341 -2215.9341 -0.38910102 -0.32932286 0.86682138 -1.7048016 -2215.9341 0 440400 -2215.9341 -2215.9341 0.050133288 -0.38232269 0.16068176 0.37204079 -2215.9341 0 440500 -2215.9341 -2215.9341 0.00076159825 0.0018561148 0.0071940146 -0.0067653347 -2215.9341 0 440504 -2215.9341 -2215.9341 -0.00027255933 -0.0057698718 -0.00085410405 0.0058062979 -2215.9341 0 Loop time of 1.4179 on 1 procs for 708 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 = -2215.85020581 -2215.93407913 -2215.93407913 Force two-norm initial, final = 16.3605 7.84965e-06 Force max component initial, final = 15.6231 5.52264e-06 Final line search alpha, max atom move = 1 5.52264e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9581 | 0.9581 | 0.9581 | 0.0 | 67.57 Neigh | 0.28567 | 0.28567 | 0.28567 | 0.0 | 20.15 Comm | 0.056616 | 0.056616 | 0.056616 | 0.0 | 3.99 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.05 Other | | 0.1166 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 252 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440504 -2217.0232 -2217.0232 -5935.0417 1445.3634 -1150.4192 -18100.069 -2217.0232 0 440600 -2217.1265 -2217.1265 89.626045 -448.08326 452.12731 264.83408 -2217.1265 0 440700 -2217.1282 -2217.1282 14.966031 33.937436 38.316031 -27.355372 -2217.1282 0 440800 -2217.1282 -2217.1282 -2.8957862 -4.0806901 -4.0610919 -0.54557655 -2217.1282 0 440900 -2217.1282 -2217.1282 -0.45204947 -2.886497 -0.0064703139 1.5368189 -2217.1282 0 441000 -2217.1282 -2217.1282 0.48020661 -0.35173426 0.51730822 1.2750459 -2217.1282 0 441088 -2217.1282 -2217.1282 0.53745766 0.52488727 0.35919567 0.72829004 -2217.1282 0 Loop time of 1.21408 on 1 procs for 584 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 = -2217.02321101 -2217.12821232 -2217.12821232 Force two-norm initial, final = 18.0409 0.000952433 Force max component initial, final = 17.2085 0.00069244 Final line search alpha, max atom move = 1 0.00069244 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79954 | 0.79954 | 0.79954 | 0.0 | 65.86 Neigh | 0.27658 | 0.27658 | 0.27658 | 0.0 | 22.78 Comm | 0.048801 | 0.048801 | 0.048801 | 0.0 | 4.02 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.05 Other | | 0.08843 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 Neighbor list builds = 275 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441088 -2218.3053 -2218.3053 -6397.3647 1294.1643 -1199.1102 -19287.148 -2218.3053 0 441100 -2218.4012 -2218.4012 -601.64446 162.51246 -685.94321 -1281.5026 -2218.4012 0 441200 -2218.4249 -2218.4249 126.72038 41.252603 -70.796987 409.70554 -2218.4249 0 441300 -2218.4255 -2218.4255 -20.406529 13.570238 -26.805171 -47.984654 -2218.4255 0 441400 -2218.4255 -2218.4255 57.35682 2.3767062 114.31767 55.376078 -2218.4255 0 441500 -2218.4255 -2218.4255 -0.069310505 0.10593987 -0.054271355 -0.25960004 -2218.4255 0 441600 -2218.4255 -2218.4255 0.010399002 -0.043032686 0.10689984 -0.032670149 -2218.4255 0 441685 -2218.4255 -2218.4255 0.015946175 0.016753226 0.018674867 0.012410432 -2218.4255 0 Loop time of 1.37596 on 1 procs for 597 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 = -2218.30533805 -2218.42552886 -2218.42552886 Force two-norm initial, final = 19.2051 2.78057e-05 Force max component initial, final = 18.3291 1.77402e-05 Final line search alpha, max atom move = 1 1.77402e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88468 | 0.88468 | 0.88468 | 0.0 | 64.30 Neigh | 0.30046 | 0.30046 | 0.30046 | 0.0 | 21.84 Comm | 0.062252 | 0.062252 | 0.062252 | 0.0 | 4.52 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.05 Other | | 0.1277 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 Neighbor list builds = 251 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441685 -2219.6198 -2219.6198 -6346.8846 1071.217 -1098.5101 -19013.361 -2219.6198 0 441700 -2219.7186 -2219.7186 5109.9057 5807.642 4434.4605 5087.6145 -2219.7186 0 441800 -2219.7392 -2219.7392 151.62748 242.25184 61.288141 151.34246 -2219.7392 0 441900 -2219.7397 -2219.7397 -5.2054328 3.9199731 -17.238268 -2.2980031 -2219.7397 0 442000 -2219.7397 -2219.7397 8.3248974 -2.742347 28.53204 -0.81500085 -2219.7397 0 442100 -2219.7397 -2219.7397 3.1749831 -0.59250428 6.8419393 3.2755142 -2219.7397 0 442200 -2219.7397 -2219.7397 0.44277144 0.53590007 0.27815881 0.51425546 -2219.7397 0 442300 -2219.7397 -2219.7397 -0.62887719 -0.25821799 -1.0916444 -0.53676919 -2219.7397 0 442400 -2219.7397 -2219.7397 -0.00056171759 0.0054717493 -0.022613745 0.015456843 -2219.7397 0 442433 -2219.7397 -2219.7397 6.7574953e-05 0.0029997036 0.00063128439 -0.0034282631 -2219.7397 0 Loop time of 1.86547 on 1 procs for 748 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 = -2219.61982764 -2219.73967772 -2219.73967772 Force two-norm initial, final = 18.9368 1.39836e-05 Force max component initial, final = 18.0606 3.25669e-06 Final line search alpha, max atom move = 1 3.25669e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.349 | 1.349 | 1.349 | 0.0 | 72.32 Neigh | 0.32036 | 0.32036 | 0.32036 | 0.0 | 17.17 Comm | 0.057567 | 0.057567 | 0.057567 | 0.0 | 3.09 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.04 Other | | 0.1375 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 234 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442433 -2220.8339 -2220.8339 -5737.6046 692.82247 -863.11393 -17042.522 -2220.8339 0 442500 -2220.9277 -2220.9277 -133.60449 -390.87905 -287.52034 277.58593 -2220.9277 0 442600 -2220.9308 -2220.9308 2.7598018 21.903955 25.058739 -38.683288 -2220.9308 0 442700 -2220.9308 -2220.9308 10.122448 39.408414 -26.065917 17.024847 -2220.9308 0 442800 -2220.9308 -2220.9308 -2.9792601 39.647513 -46.374075 -2.2112184 -2220.9308 0 442900 -2220.9308 -2220.9308 0.044878167 -0.28395332 0.51587419 -0.097286378 -2220.9308 0 443000 -2220.9308 -2220.9308 0.053838236 -0.011780062 0.11605023 0.057244538 -2220.9308 0 443100 -2220.9308 -2220.9308 0.00096206579 -0.011729222 0.0038673937 0.010748025 -2220.9308 0 443200 -2220.9308 -2220.9308 1.4468173e-06 -0.00012974767 0.00010303913 3.1048993e-05 -2220.9308 0 443214 -2220.9308 -2220.9308 1.362132e-05 1.2516001e-05 1.5220024e-05 1.3127934e-05 -2220.9308 0 Loop time of 1.5187 on 1 procs for 781 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 = -2220.83386199 -2220.93082446 -2220.93082446 Force two-norm initial, final = 16.9681 2.26364e-08 Force max component initial, final = 16.1813 1.44462e-08 Final line search alpha, max atom move = 1 1.44462e-08 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0386 | 1.0386 | 1.0386 | 0.0 | 68.39 Neigh | 0.27848 | 0.27848 | 0.27848 | 0.0 | 18.34 Comm | 0.059229 | 0.059229 | 0.059229 | 0.0 | 3.90 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.05 Other | | 0.1414 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 242 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443214 -2221.7586 -2221.7586 -4351.6529 132.81949 -452.88722 -12734.891 -2221.7586 0 443300 -2221.8116 -2221.8116 165.99342 252.72449 429.13595 -183.88018 -2221.8116 0 443400 -2221.8126 -2221.8126 41.026383 42.457695 3.7366659 76.884787 -2221.8126 0 443500 -2221.8126 -2221.8126 -2.6293589 16.621236 1.3319094 -25.841222 -2221.8126 0 443600 -2221.8126 -2221.8126 0.49863873 0.73488248 0.41960217 0.34143152 -2221.8126 0 443700 -2221.8126 -2221.8126 -0.68444253 -1.1296284 -0.83407956 -0.089619575 -2221.8126 0 443800 -2221.8126 -2221.8126 -0.35085377 -0.51228462 -0.064224381 -0.47605232 -2221.8126 0 443900 -2221.8126 -2221.8126 -0.063050537 -0.013612824 -0.213467 0.037928208 -2221.8126 0 444000 -2221.8126 -2221.8126 -0.072728346 -0.069876918 -0.045379959 -0.10292816 -2221.8126 0 444100 -2221.8126 -2221.8126 0.016738179 0.025213884 0.012778806 0.012221846 -2221.8126 0 444167 -2221.8126 -2221.8126 0.0013061147 -0.010918863 0.0065030117 0.0083341951 -2221.8126 0 Loop time of 1.78424 on 1 procs for 953 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 = -2221.75862795 -2221.81261361 -2221.81261361 Force two-norm initial, final = 12.6714 1.5041e-05 Force max component initial, final = 12.0867 1.03592e-05 Final line search alpha, max atom move = 1 1.03592e-05 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2711 | 1.2711 | 1.2711 | 0.0 | 71.24 Neigh | 0.26965 | 0.26965 | 0.26965 | 0.0 | 15.11 Comm | 0.083557 | 0.083557 | 0.083557 | 0.0 | 4.68 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.06 Other | | 0.1587 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59902 ave 59902 max 59902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59902 Ave neighs/atom = 516.397 Neighbor list builds = 265 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444167 -2222.1937 -2222.1937 -2002.0057 -481.35597 218.29032 -5742.9515 -2222.1937 0 444200 -2222.2048 -2222.2048 -50.888437 -327.63386 -59.175394 234.14394 -2222.2048 0 444300 -2222.2059 -2222.2059 22.903847 108.39196 41.484803 -81.165221 -2222.2059 0 444400 -2222.2059 -2222.2059 27.343814 16.550081 7.9021646 57.579196 -2222.2059 0 444500 -2222.2059 -2222.2059 -2.1461245 -1.1375582 -3.1154477 -2.1853676 -2222.2059 0 444600 -2222.2059 -2222.2059 0.33131963 0.483011 -0.14860037 0.65954826 -2222.2059 0 444700 -2222.2059 -2222.2059 -0.0050084165 -0.0033124049 -0.0052579222 -0.0064549223 -2222.2059 0 444787 -2222.2059 -2222.2059 0.00062747373 -4.0602918e-05 0.0015802864 0.00034273767 -2222.2059 0 Loop time of 1.13564 on 1 procs for 620 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 = -2222.19367567 -2222.20594877 -2222.20594877 Force two-norm initial, final = 5.77321 1.62106e-06 Force max component initial, final = 5.44914 1.49925e-06 Final line search alpha, max atom move = 1 1.49925e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79101 | 0.79101 | 0.79101 | 0.0 | 69.65 Neigh | 0.19246 | 0.19246 | 0.19246 | 0.0 | 16.95 Comm | 0.056982 | 0.056982 | 0.056982 | 0.0 | 5.02 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.06 Other | | 0.0944 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 Neighbor list builds = 179 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 : 444787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444787 -2222.0245 -2222.0245 858.41806 -1172.6516 1034.8365 2713.0693 -2222.0245 0 444800 -2222.0277 -2222.0277 127.92342 138.26887 110.64618 134.85522 -2222.0277 0 444900 -2222.0285 -2222.0285 -83.762157 -95.995838 -76.163203 -79.127429 -2222.0285 0 445000 -2222.0285 -2222.0285 -62.97278 -98.9605 -64.274908 -25.682933 -2222.0285 0 445100 -2222.0285 -2222.0285 -3.1793001 4.0383857 -14.516215 0.93992933 -2222.0285 0 445200 -2222.0285 -2222.0285 -1.552014 -3.7532254 1.1669056 -2.0697221 -2222.0285 0 445300 -2222.0285 -2222.0285 -0.44207587 0.20776768 -0.45725061 -1.0767447 -2222.0285 0 445311 -2222.0285 -2222.0285 0.0050595329 -0.052555423 -0.021701863 0.089435885 -2222.0285 0 Loop time of 1.12624 on 1 procs for 524 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 = -2222.02445149 -2222.02854272 -2222.02854272 Force two-norm initial, final = 3.16803 0.000200687 Force max component initial, final = 2.57396 8.48484e-05 Final line search alpha, max atom move = 1 8.48484e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75111 | 0.75111 | 0.75111 | 0.0 | 66.69 Neigh | 0.2283 | 0.2283 | 0.2283 | 0.0 | 20.27 Comm | 0.041238 | 0.041238 | 0.041238 | 0.0 | 3.66 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.05 Other | | 0.1049 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59866 ave 59866 max 59866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59866 Ave neighs/atom = 516.086 Neighbor list builds = 196 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445311 -2221.3114 -2221.3114 3725.3406 -1583.4695 1804.5028 10954.988 -2221.3114 0 445400 -2221.3468 -2221.3468 -74.203254 -92.465502 100.41866 -230.56293 -2221.3468 0 445500 -2221.347 -2221.347 -30.274825 -74.600646 -5.5481843 -10.675643 -2221.347 0 445600 -2221.347 -2221.347 0.66929159 -4.2347289 -1.049814 7.2924176 -2221.347 0 445700 -2221.347 -2221.347 13.851465 -5.4911713 17.224481 29.821086 -2221.347 0 445800 -2221.347 -2221.347 0.53577948 0.14728698 0.7635197 0.69653175 -2221.347 0 445900 -2221.347 -2221.347 -0.016937303 -0.15046363 0.083888995 0.015762723 -2221.347 0 446000 -2221.347 -2221.347 0.1575015 0.16002016 0.59567097 -0.28318662 -2221.347 0 446100 -2221.347 -2221.347 -0.0081222783 -0.0096755808 -0.014332438 -0.00035881629 -2221.347 0 446200 -2221.347 -2221.347 -0.00063015462 -0.00084744806 -0.00047418306 -0.00056883273 -2221.347 0 446256 -2221.347 -2221.347 -6.4440573e-05 -8.1072535e-05 -0.00017696655 6.471737e-05 -2221.347 0 Loop time of 2.71847 on 1 procs for 945 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 = -2221.31135346 -2221.34701636 -2221.34701636 Force two-norm initial, final = 11.141 2.22813e-07 Force max component initial, final = 10.3938 1.67924e-07 Final line search alpha, max atom move = 1 1.67924e-07 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8267 | 1.8267 | 1.8267 | 0.0 | 67.20 Neigh | 0.49137 | 0.49137 | 0.49137 | 0.0 | 18.08 Comm | 0.14369 | 0.14369 | 0.14369 | 0.0 | 5.29 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.04 Other | | 0.2552 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59866 ave 59866 max 59866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59866 Ave neighs/atom = 516.086 Neighbor list builds = 258 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446256 -2220.2548 -2220.2548 5644.7038 -2048.9525 2278.8692 16704.195 -2220.2548 0 446300 -2220.3293 -2220.3293 -811.37107 381.63639 -1342.2142 -1473.5354 -2220.3293 0 446400 -2220.3326 -2220.3326 0.53785153 -284.9205 154.65485 131.8792 -2220.3326 0 446500 -2220.3327 -2220.3327 -8.9722166 -20.258861 -5.8689489 -0.78883982 -2220.3327 0 446600 -2220.3328 -2220.3328 21.4906 11.068502 45.457402 7.9458968 -2220.3328 0 446700 -2220.3328 -2220.3328 -0.0022310581 -0.052525028 -0.077952686 0.12378454 -2220.3328 0 446757 -2220.3328 -2220.3328 -0.0059867405 -0.089831271 -0.024500071 0.09637112 -2220.3328 0 Loop time of 1.19166 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.25480372 -2220.33276104 -2220.33276104 Force two-norm initial, final = 16.8661 0.000180724 Force max component initial, final = 15.8519 9.14473e-05 Final line search alpha, max atom move = 1 9.14473e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75882 | 0.75882 | 0.75882 | 0.0 | 63.68 Neigh | 0.27541 | 0.27541 | 0.27541 | 0.0 | 23.11 Comm | 0.050604 | 0.050604 | 0.050604 | 0.0 | 4.25 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.06 Other | | 0.106 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 217 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 : 446757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446757 -2219.0678 -2219.0678 6605.2996 -2289.124 2393.5504 19711.472 -2219.0678 0 446800 -2219.1663 -2219.1663 -440.69421 -418.22103 -785.13495 -118.72664 -2219.1663 0 446900 -2219.1717 -2219.1717 0.21249701 -90.494929 27.482168 63.650251 -2219.1717 0 447000 -2219.1718 -2219.1718 -9.7855911 -4.4598408 0.21433725 -25.11127 -2219.1718 0 447100 -2219.1718 -2219.1718 16.018978 3.7592393 13.864985 30.432709 -2219.1718 0 447200 -2219.1718 -2219.1718 2.2135677 1.5090713 2.5833317 2.5483001 -2219.1718 0 447266 -2219.1718 -2219.1718 -0.49049676 -0.53954031 -0.92093635 -0.011013616 -2219.1718 0 Loop time of 1.19115 on 1 procs for 509 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.06775634 -2219.17176899 -2219.17176899 Force two-norm initial, final = 19.8351 0.00102424 Force max component initial, final = 18.7117 0.000874494 Final line search alpha, max atom move = 1 0.000874494 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75534 | 0.75534 | 0.75534 | 0.0 | 63.41 Neigh | 0.28041 | 0.28041 | 0.28041 | 0.0 | 23.54 Comm | 0.050443 | 0.050443 | 0.050443 | 0.0 | 4.23 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.05 Other | | 0.1041 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59822 ave 59822 max 59822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59822 Ave neighs/atom = 515.707 Neighbor list builds = 222 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447266 -2218.41 -2218.41 4075.7555 878.47114 -643.31523 11992.111 -2218.41 0 447300 -2218.4474 -2218.4474 20.003134 -1518.9866 -454.01501 2033.011 -2218.4474 0 447400 -2218.4495 -2218.4495 25.649743 33.823661 36.158013 6.9675541 -2218.4495 0 447500 -2218.4496 -2218.4496 6.652202 8.0584123 5.9313388 5.9668547 -2218.4496 0 447600 -2218.4496 -2218.4496 -0.48599113 -6.6946493 -1.6132342 6.8499102 -2218.4496 0 447700 -2218.4496 -2218.4496 0.03148577 0.017386743 0.097717075 -0.020646506 -2218.4496 0 447800 -2218.4496 -2218.4496 -0.17850205 -0.1335687 -0.26781831 -0.13411915 -2218.4496 0 447900 -2218.4496 -2218.4496 0.046708901 -0.00087186347 0.11819336 0.022805207 -2218.4496 0 448000 -2218.4496 -2218.4496 -0.0076984483 -0.0087780717 -0.018668757 0.0043514842 -2218.4496 0 448100 -2218.4496 -2218.4496 -0.0026044881 -0.0040136888 -0.0016564407 -0.0021433347 -2218.4496 0 448134 -2218.4496 -2218.4496 0.00010262723 0.00078802214 0.00017672055 -0.000656861 -2218.4496 0 Loop time of 1.78448 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.41004173 -2218.44958891 -2218.44958891 Force two-norm initial, final = 11.9557 9.94853e-07 Force max component initial, final = 11.3882 7.48521e-07 Final line search alpha, max atom move = 1 7.48521e-07 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2601 | 1.2601 | 1.2601 | 0.0 | 70.61 Neigh | 0.28034 | 0.28034 | 0.28034 | 0.0 | 15.71 Comm | 0.072165 | 0.072165 | 0.072165 | 0.0 | 4.04 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.06 Other | | 0.1706 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59814 ave 59814 max 59814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59814 Ave neighs/atom = 515.638 Neighbor list builds = 222 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448134 -2217.1403 -2217.1403 7003.145 -2006.0612 1909.745 21105.751 -2217.1403 0 448200 -2217.2526 -2217.2526 -31.58133 -783.48397 660.79933 27.940647 -2217.2526 0 448300 -2217.255 -2217.255 -3.2908535 -176.91574 151.12934 15.913834 -2217.255 0 448400 -2217.255 -2217.255 -5.1523702 7.6175257 -16.473166 -6.6014699 -2217.255 0 448500 -2217.255 -2217.255 -2.1556388 -6.1787946 0.89727101 -1.1853928 -2217.255 0 448600 -2217.255 -2217.255 2.0732648 3.7906212 2.4428836 -0.01371036 -2217.255 0 448661 -2217.255 -2217.255 0.22614104 0.30883322 0.085262791 0.2843271 -2217.255 0 Loop time of 1.8196 on 1 procs for 527 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 = -2217.14027103 -2217.25500921 -2217.25500921 Force two-norm initial, final = 21.1104 0.000408966 Force max component initial, final = 20.0479 0.00029351 Final line search alpha, max atom move = 1 0.00029351 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2092 | 1.2092 | 1.2092 | 0.0 | 66.45 Neigh | 0.39222 | 0.39222 | 0.39222 | 0.0 | 21.56 Comm | 0.060942 | 0.060942 | 0.060942 | 0.0 | 3.35 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.04 Other | | 0.1564 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 Neighbor list builds = 217 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 : 448661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448661 -2216.0766 -2216.0766 6361.0057 -1944.4 1704.2012 19323.216 -2216.0766 0 448700 -2216.1684 -2216.1684 -1320.5054 -2914.8583 -2311.8272 1265.1693 -2216.1684 0 448800 -2216.1726 -2216.1726 163.26588 161.59548 63.21793 264.98423 -2216.1726 0 448900 -2216.1728 -2216.1728 14.117845 -105.91582 14.197085 134.07227 -2216.1728 0 449000 -2216.1728 -2216.1728 -24.983635 5.3784121 -32.612061 -47.717256 -2216.1728 0 449100 -2216.1728 -2216.1728 4.3489863 -3.9991642 7.4641549 9.5819683 -2216.1728 0 449200 -2216.1728 -2216.1728 0.95748516 2.0160738 1.1805297 -0.324148 -2216.1728 0 449300 -2216.1728 -2216.1728 0.53534913 0.39008434 0.80842817 0.40753488 -2216.1728 0 449400 -2216.1728 -2216.1728 -0.012793303 -0.082073259 0.10109187 -0.057398524 -2216.1728 0 449500 -2216.1728 -2216.1728 0.011770841 0.014899313 -0.0068457401 0.02725895 -2216.1728 0 449600 -2216.1728 -2216.1728 0.00056033778 0.00062892072 0.00035328827 0.00069880436 -2216.1728 0 449700 -2216.1728 -2216.1728 -1.115587e-05 -1.6412815e-05 -2.6770154e-05 9.715358e-06 -2216.1728 0 449800 -2216.1728 -2216.1728 9.522038e-08 9.477506e-07 -2.2636147e-06 1.6015252e-06 -2216.1728 0 449853 -2216.1728 -2216.1728 -7.210034e-07 -7.3943952e-07 -8.9842384e-07 -5.2514684e-07 -2216.1728 0 Loop time of 2.76123 on 1 procs for 1192 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 = -2216.07659076 -2216.17282753 -2216.17282753 Force two-norm initial, final = 19.3276 1.22828e-09 Force max component initial, final = 18.3625 8.54053e-10 Final line search alpha, max atom move = 1 8.54053e-10 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9307 | 1.9307 | 1.9307 | 0.0 | 69.92 Neigh | 0.42971 | 0.42971 | 0.42971 | 0.0 | 15.56 Comm | 0.15583 | 0.15583 | 0.15583 | 0.0 | 5.64 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0012794 | 0.0012794 | 0.0012794 | 0.0 | 0.05 Other | | 0.2434 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 Neighbor list builds = 225 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 : 449853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449853 -2215.1712 -2215.1712 5445.5031 -1784.1743 1446.4522 16674.232 -2215.1712 0 449900 -2215.2401 -2215.2401 5.3985851 -92.773909 -456.02938 564.99905 -2215.2401 0 450000 -2215.2433 -2215.2433 -6.9349288 5.0435535 -26.872794 1.0244545 -2215.2433 0 450100 -2215.2434 -2215.2434 -7.2446207 -7.3228883 -20.419529 6.0085549 -2215.2434 0 450200 -2215.2434 -2215.2434 0.12953213 1.225492 0.57565308 -1.4125487 -2215.2434 0 450300 -2215.2434 -2215.2434 -0.20362979 -0.45760876 -0.54618102 0.39290039 -2215.2434 0 450400 -2215.2434 -2215.2434 0.02329551 0.037630055 0.13529948 -0.10304301 -2215.2434 0 450500 -2215.2434 -2215.2434 0.022000642 0.023927881 0.015575759 0.026498287 -2215.2434 0 450544 -2215.2434 -2215.2434 -0.017120036 -0.015376579 -0.011860565 -0.024122962 -2215.2434 0 Loop time of 1.77758 on 1 procs for 691 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 = -2215.17120005 -2215.24337994 -2215.24337994 Force two-norm initial, final = 16.685 3.09568e-05 Force max component initial, final = 15.8515 2.29323e-05 Final line search alpha, max atom move = 1 2.29323e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3234 | 1.3234 | 1.3234 | 0.0 | 74.45 Neigh | 0.23842 | 0.23842 | 0.23842 | 0.0 | 13.41 Comm | 0.053935 | 0.053935 | 0.053935 | 0.0 | 3.03 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.04 Other | | 0.1609 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 Neighbor list builds = 221 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 : 450544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450544 -2214.434 -2214.434 4501.579 -1486.1892 1162.6438 13828.282 -2214.434 0 450600 -2214.4818 -2214.4818 776.63387 421.27772 1300.865 607.75888 -2214.4818 0 450700 -2214.4834 -2214.4834 -37.283245 -46.297725 -2.2411909 -63.310818 -2214.4834 0 450800 -2214.4834 -2214.4834 -24.86754 -42.674296 -47.746175 15.817849 -2214.4834 0 450900 -2214.4834 -2214.4834 2.0807322 1.8656138 3.2630992 1.1134836 -2214.4834 0 451000 -2214.4834 -2214.4834 -1.6444624 -3.28386 -1.2383868 -0.41114054 -2214.4834 0 451100 -2214.4834 -2214.4834 0.0064801524 -0.64320994 -0.14592348 0.80857388 -2214.4834 0 451200 -2214.4834 -2214.4834 -0.023795645 0.051384588 -0.043658331 -0.079113193 -2214.4834 0 451300 -2214.4834 -2214.4834 0.008288744 0.014943217 -0.0020471114 0.011970126 -2214.4834 0 451400 -2214.4834 -2214.4834 0.00012515364 0.00038804116 4.6804835e-05 -5.9385078e-05 -2214.4834 0 451500 -2214.4834 -2214.4834 0.0004488276 0.00057491774 0.00038796125 0.00038360381 -2214.4834 0 451600 -2214.4834 -2214.4834 -1.9402804e-07 -5.3314533e-08 -2.9436076e-07 -2.3440883e-07 -2214.4834 0 451677 -2214.4834 -2214.4834 4.1647947e-08 3.7911337e-08 6.2073806e-08 2.4958699e-08 -2214.4834 0 Loop time of 2.05382 on 1 procs for 1133 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 = -2214.43404259 -2214.48343661 -2214.48343661 Force two-norm initial, final = 13.8212 1.10673e-10 Force max component initial, final = 13.1506 5.90475e-11 Final line search alpha, max atom move = 1 5.90475e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5194 | 1.5194 | 1.5194 | 0.0 | 73.98 Neigh | 0.26629 | 0.26629 | 0.26629 | 0.0 | 12.97 Comm | 0.073493 | 0.073493 | 0.073493 | 0.0 | 3.58 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.05 Other | | 0.1932 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59772 ave 59772 max 59772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59772 Ave neighs/atom = 515.276 Neighbor list builds = 203 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451677 -2213.8687 -2213.8687 3404.5185 -1217.8873 875.4016 10556.041 -2213.8687 0 451700 -2213.8953 -2213.8953 17.092227 349.12449 75.087757 -372.93557 -2213.8953 0 451800 -2213.8983 -2213.8983 -63.515329 -114.89476 -61.07349 -14.577736 -2213.8983 0 451900 -2213.8984 -2213.8984 -3.4759774 -9.6738194 8.1470775 -8.9011903 -2213.8984 0 452000 -2213.8984 -2213.8984 -0.77409704 7.3972064e-05 -0.69793985 -1.6244252 -2213.8984 0 452100 -2213.8984 -2213.8984 0.065283701 0.10746835 -0.16003553 0.24841828 -2213.8984 0 452200 -2213.8984 -2213.8984 -0.12473421 -0.11666428 -0.159697 -0.097841355 -2213.8984 0 452219 -2213.8984 -2213.8984 -0.082721786 -0.29258858 -0.21666245 0.26108567 -2213.8984 0 Loop time of 1.18287 on 1 procs for 542 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 = -2213.86874206 -2213.89837175 -2213.89837175 Force two-norm initial, final = 10.5629 0.000447438 Force max component initial, final = 10.0417 0.000278406 Final line search alpha, max atom move = 1 0.000278406 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80541 | 0.80541 | 0.80541 | 0.0 | 68.09 Neigh | 0.22103 | 0.22103 | 0.22103 | 0.0 | 18.69 Comm | 0.071623 | 0.071623 | 0.071623 | 0.0 | 6.06 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.05 Other | | 0.08409 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 168 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452219 -2213.4739 -2213.4739 2366.2895 -922.29147 618.00559 7403.1543 -2213.4739 0 452300 -2213.4884 -2213.4884 -61.379867 -96.750754 -239.80229 152.41345 -2213.4884 0 452400 -2213.4887 -2213.4887 -10.595785 -7.3069716 15.500131 -39.980515 -2213.4887 0 452500 -2213.4887 -2213.4887 5.6242341 1.1604567 13.968529 1.7437168 -2213.4887 0 452600 -2213.4887 -2213.4887 -1.7951901 8.3143173 -9.9746521 -3.7252354 -2213.4887 0 452700 -2213.4887 -2213.4887 1.822109 2.3164196 -0.099755814 3.2496632 -2213.4887 0 452759 -2213.4887 -2213.4887 -0.54502359 -0.38809198 -0.75656439 -0.4904144 -2213.4887 0 Loop time of 1.42576 on 1 procs for 540 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 = -2213.47394227 -2213.4886792 -2213.4886792 Force two-norm initial, final = 7.41359 0.00110434 Force max component initial, final = 7.04409 0.000719979 Final line search alpha, max atom move = 1 0.000719979 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99558 | 0.99558 | 0.99558 | 0.0 | 69.83 Neigh | 0.265 | 0.265 | 0.265 | 0.0 | 18.59 Comm | 0.043671 | 0.043671 | 0.043671 | 0.0 | 3.06 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.04 Other | | 0.1208 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 210 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452759 -2213.2477 -2213.2477 1376.4955 -495.4954 358.99494 4265.9869 -2213.2477 0 452800 -2213.2525 -2213.2525 -293.85521 -449.19074 -103.34432 -329.03058 -2213.2525 0 452900 -2213.2527 -2213.2527 -14.184038 -26.153168 -27.835435 11.43649 -2213.2527 0 453000 -2213.2528 -2213.2528 1.5913994 9.4965746 8.832967 -13.555343 -2213.2528 0 453100 -2213.2528 -2213.2528 -2.5322641 -0.58754764 2.5013299 -9.5105746 -2213.2528 0 453200 -2213.2528 -2213.2528 -0.075964631 -0.10552388 0.026076699 -0.14844671 -2213.2528 0 453300 -2213.2528 -2213.2528 0.052335217 -0.25510696 0.12864916 0.28346345 -2213.2528 0 453400 -2213.2528 -2213.2528 0.0054072118 0.021851727 -0.029939511 0.024309419 -2213.2528 0 453500 -2213.2528 -2213.2528 -0.0025226085 -0.0022951261 -0.0027780345 -0.0024946651 -2213.2528 0 453600 -2213.2528 -2213.2528 -2.0559984e-06 -1.3975182e-05 7.60022e-06 2.0696723e-07 -2213.2528 0 453700 -2213.2528 -2213.2528 -1.2024432e-07 3.7701431e-08 -7.2675941e-07 3.2832502e-07 -2213.2528 0 453726 -2213.2528 -2213.2528 -3.6064766e-07 -1.3357485e-08 -4.3340907e-07 -6.3517642e-07 -2213.2528 0 Loop time of 2.113 on 1 procs for 967 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 = -2213.24769629 -2213.25276067 -2213.25276067 Force two-norm initial, final = 4.27071 7.37829e-10 Force max component initial, final = 4.05976 6.0447e-10 Final line search alpha, max atom move = 1 6.0447e-10 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5131 | 1.5131 | 1.5131 | 0.0 | 71.61 Neigh | 0.29284 | 0.29284 | 0.29284 | 0.0 | 13.86 Comm | 0.088069 | 0.088069 | 0.088069 | 0.0 | 4.17 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.05 Other | | 0.2176 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 199 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 : 453726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453726 -2213.1887 -2213.1887 375.52476 -105.0475 107.00196 1124.6198 -2213.1887 0 453800 -2213.1892 -2213.1892 19.845771 36.818281 -19.280518 41.99955 -2213.1892 0 453900 -2213.1892 -2213.1892 -2.3886656 12.506886 -11.550101 -8.1227823 -2213.1892 0 454000 -2213.1892 -2213.1892 2.2257235 3.2928705 -0.78285872 4.1671587 -2213.1892 0 454100 -2213.1892 -2213.1892 -0.41675426 -0.13516945 -0.64721833 -0.467875 -2213.1892 0 454200 -2213.1892 -2213.1892 0.0070092279 -0.010455577 0.028201207 0.003282054 -2213.1892 0 454300 -2213.1892 -2213.1892 0.00063695047 0.001887696 0.0012557063 -0.0012325509 -2213.1892 0 454400 -2213.1892 -2213.1892 9.8964384e-05 0.0002993772 -0.00019647113 0.00019398708 -2213.1892 0 454500 -2213.1892 -2213.1892 2.480993e-05 2.879914e-05 2.8981312e-06 4.2732518e-05 -2213.1892 0 454561 -2213.1892 -2213.1892 -8.3925086e-07 -1.6874199e-06 -1.5626381e-06 7.3230547e-07 -2213.1892 0 Loop time of 1.62793 on 1 procs for 835 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.18866041 -2213.18922563 -2213.18922563 Force two-norm initial, final = 1.1496 2.3067e-09 Force max component initial, final = 1.07036 1.60605e-09 Final line search alpha, max atom move = 1 1.60605e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2367 | 1.2367 | 1.2367 | 0.0 | 75.97 Neigh | 0.16934 | 0.16934 | 0.16934 | 0.0 | 10.40 Comm | 0.057242 | 0.057242 | 0.057242 | 0.0 | 3.52 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.06 Other | | 0.1635 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 139 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 : 454561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454561 -2213.2964 -2213.2964 -581.04085 258.64118 -134.22039 -1867.5433 -2213.2964 0 454600 -2213.2975 -2213.2975 -82.723162 -81.487008 -259.04381 92.361337 -2213.2975 0 454700 -2213.2975 -2213.2975 0.4869729 4.8275581 -4.6761837 1.3095444 -2213.2975 0 454800 -2213.2976 -2213.2976 -2.557803 0.28572968 -20.330188 12.371049 -2213.2976 0 454900 -2213.2976 -2213.2976 0.59866806 0.43943589 1.2848108 0.071757514 -2213.2976 0 455000 -2213.2976 -2213.2976 0.0057258091 -0.01011772 -0.029623223 0.05691837 -2213.2976 0 455100 -2213.2976 -2213.2976 -0.010851546 -0.023048459 -0.0094302807 -7.5899215e-05 -2213.2976 0 455200 -2213.2976 -2213.2976 -0.0024207875 -0.0018865479 -0.0052744355 -0.00010137908 -2213.2976 0 455300 -2213.2976 -2213.2976 1.5080174e-07 7.6474414e-06 -6.3568297e-06 -8.3820643e-07 -2213.2976 0 455353 -2213.2976 -2213.2976 4.3526275e-07 4.8555995e-07 9.4002936e-07 -1.1980105e-07 -2213.2976 0 Loop time of 1.44196 on 1 procs for 792 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.29638929 -2213.29755235 -2213.29755235 Force two-norm initial, final = 1.88375 1.01656e-09 Force max component initial, final = 1.77748 8.94661e-10 Final line search alpha, max atom move = 1 8.94661e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0789 | 1.0789 | 1.0789 | 0.0 | 74.82 Neigh | 0.16654 | 0.16654 | 0.16654 | 0.0 | 11.55 Comm | 0.056401 | 0.056401 | 0.056401 | 0.0 | 3.91 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.06 Other | | 0.1391 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 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 : 455353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455353 -2213.5715 -2213.5715 -1540.8854 609.5324 -417.08869 -4815.1 -2213.5715 0 455400 -2213.5778 -2213.5778 -72.156175 -354.09802 -101.25289 238.88239 -2213.5778 0 455500 -2213.5782 -2213.5782 -10.958082 4.928064 -19.45302 -18.34929 -2213.5782 0 455600 -2213.5782 -2213.5782 -17.435609 -4.1401821 -37.364468 -10.802178 -2213.5782 0 455700 -2213.5782 -2213.5782 -0.19613375 -0.42998516 -0.33768411 0.179268 -2213.5782 0 455800 -2213.5782 -2213.5782 -0.71680576 -0.13829899 -1.1261764 -0.88594188 -2213.5782 0 455900 -2213.5782 -2213.5782 0.0025680522 -0.72212268 0.11796622 0.61186062 -2213.5782 0 456000 -2213.5782 -2213.5782 0.043294509 -0.13644676 0.30373372 -0.037403431 -2213.5782 0 456100 -2213.5782 -2213.5782 -0.15368009 -0.096001107 0.13175769 -0.49679685 -2213.5782 0 456138 -2213.5782 -2213.5782 0.00069838681 0.018834911 -0.026804215 0.010064464 -2213.5782 0 Loop time of 1.57263 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.57147909 -2213.57823592 -2213.57823592 Force two-norm initial, final = 4.82429 3.39711e-05 Force max component initial, final = 4.58269 2.55079e-05 Final line search alpha, max atom move = 1 2.55079e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1122 | 1.1122 | 1.1122 | 0.0 | 70.72 Neigh | 0.25033 | 0.25033 | 0.25033 | 0.0 | 15.92 Comm | 0.062762 | 0.062762 | 0.062762 | 0.0 | 3.99 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.06 Other | | 0.1461 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 210 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456138 -2214.0155 -2214.0155 -2447.2136 888.32875 -617.30054 -7612.6691 -2214.0155 0 456200 -2214.0322 -2214.0322 -111.90578 -206.19702 -216.81625 87.295925 -2214.0322 0 456300 -2214.0325 -2214.0325 -26.290385 -24.915277 -56.885914 2.9300352 -2214.0325 0 456400 -2214.0325 -2214.0325 -5.9213848 19.226958 -21.21399 -15.777122 -2214.0325 0 456500 -2214.0325 -2214.0325 0.94232537 0.22948347 1.0370071 1.5604855 -2214.0325 0 456557 -2214.0325 -2214.0325 0.20272381 0.01900187 0.43569304 0.15347651 -2214.0325 0 Loop time of 0.934094 on 1 procs for 419 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.01547595 -2214.03254806 -2214.03254806 Force two-norm initial, final = 7.61491 0.000516498 Force max component initial, final = 7.24441 0.000414548 Final line search alpha, max atom move = 1 0.000414548 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58592 | 0.58592 | 0.58592 | 0.0 | 62.73 Neigh | 0.23111 | 0.23111 | 0.23111 | 0.0 | 24.74 Comm | 0.039376 | 0.039376 | 0.039376 | 0.0 | 4.22 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.05 Other | | 0.07709 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 194 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 : 456557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456557 -2214.6301 -2214.6301 -3371.1878 1127.9046 -856.39888 -10385.069 -2214.6301 0 456600 -2214.6598 -2214.6598 353.16425 338.89361 -251.5111 972.11022 -2214.6598 0 456700 -2214.6619 -2214.6619 -31.078544 -38.256071 -35.679658 -19.299903 -2214.6619 0 456800 -2214.662 -2214.662 10.740432 -26.425886 15.686706 42.960477 -2214.662 0 456900 -2214.662 -2214.662 -2.3258059 3.824755 -1.2250139 -9.5771588 -2214.662 0 457000 -2214.662 -2214.662 0.12898197 -0.38597751 0.60744724 0.16547619 -2214.662 0 457100 -2214.662 -2214.662 -0.14338854 -1.0520617 0.40519577 0.21670025 -2214.662 0 457200 -2214.662 -2214.662 -0.23174404 0.63899888 -0.43234588 -0.90188514 -2214.662 0 457226 -2214.662 -2214.662 0.061755091 -0.10022954 -0.014330861 0.29982568 -2214.662 0 Loop time of 1.40219 on 1 procs for 669 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.63010385 -2214.66204467 -2214.66204467 Force two-norm initial, final = 10.3757 0.000345633 Force max component initial, final = 9.88088 0.000285271 Final line search alpha, max atom move = 1 0.000285271 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93751 | 0.93751 | 0.93751 | 0.0 | 66.86 Neigh | 0.28482 | 0.28482 | 0.28482 | 0.0 | 20.31 Comm | 0.057341 | 0.057341 | 0.057341 | 0.0 | 4.09 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.06 Other | | 0.1215 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 240 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457226 -2215.4156 -2215.4156 -4214.1148 1341.2895 -1058.868 -12924.766 -2215.4156 0 457300 -2215.4653 -2215.4653 667.69408 337.28924 734.12006 931.67295 -2215.4653 0 457400 -2215.4661 -2215.4661 -20.560077 -33.835579 10.704022 -38.548675 -2215.4661 0 457500 -2215.4661 -2215.4661 12.113757 9.2074308 26.70973 0.42411189 -2215.4661 0 457600 -2215.4661 -2215.4661 -3.9777123 -7.9289463 -3.0585345 -0.9456561 -2215.4661 0 457700 -2215.4661 -2215.4661 -7.2818362 -11.894813 -9.2300479 -0.72064812 -2215.4661 0 457800 -2215.4661 -2215.4661 -0.2058502 -0.23775246 -0.24779455 -0.1320036 -2215.4661 0 457900 -2215.4661 -2215.4661 -0.050730407 -0.091831701 -0.031429441 -0.028930079 -2215.4661 0 458000 -2215.4661 -2215.4661 -0.00013397513 -0.0098938685 0.0060544214 0.0034375217 -2215.4661 0 458100 -2215.4661 -2215.4661 -4.2756666e-05 -2.4682128e-05 4.937197e-05 -0.00015295984 -2215.4661 0 Loop time of 1.88158 on 1 procs for 874 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 = -2215.41561779 -2215.46614563 -2215.46614563 Force two-norm initial, final = 12.9098 1.55039e-07 Force max component initial, final = 12.2942 1.45499e-07 Final line search alpha, max atom move = 1 1.45499e-07 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3745 | 1.3745 | 1.3745 | 0.0 | 73.05 Neigh | 0.26501 | 0.26501 | 0.26501 | 0.0 | 14.08 Comm | 0.070357 | 0.070357 | 0.070357 | 0.0 | 3.74 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.05 Other | | 0.1705 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59751 ave 59751 max 59751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59751 Ave neighs/atom = 515.095 Neighbor list builds = 193 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458100 -2216.3656 -2216.3656 -4942.7041 1529.4816 -1267.0251 -15090.569 -2216.3656 0 458200 -2216.4356 -2216.4356 -265.18517 -349.98237 -111.71193 -333.86119 -2216.4356 0 458300 -2216.4365 -2216.4365 -30.252586 -38.108897 -51.98536 -0.66349981 -2216.4365 0 458400 -2216.4366 -2216.4366 -11.409645 -6.57901 -10.141436 -17.508489 -2216.4366 0 458500 -2216.4366 -2216.4366 7.4942953 9.7735468 10.40305 2.3062889 -2216.4366 0 458600 -2216.4366 -2216.4366 -0.066863067 -0.089078482 -0.18565985 0.07414913 -2216.4366 0 458700 -2216.4366 -2216.4366 -0.0076566544 0.074979059 -0.063703538 -0.034245484 -2216.4366 0 458800 -2216.4366 -2216.4366 -0.0012745471 0.0003866668 -0.0042878779 7.7569821e-05 -2216.4366 0 458840 -2216.4366 -2216.4366 -0.00022410634 0.0035240004 0.006579918 -0.010776237 -2216.4366 0 Loop time of 1.58551 on 1 procs for 740 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.36564594 -2216.43656359 -2216.43656359 Force two-norm initial, final = 15.0839 1.30322e-05 Force max component initial, final = 14.3499 1.02475e-05 Final line search alpha, max atom move = 1 1.02475e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0893 | 1.0893 | 1.0893 | 0.0 | 68.71 Neigh | 0.2762 | 0.2762 | 0.2762 | 0.0 | 17.42 Comm | 0.072625 | 0.072625 | 0.072625 | 0.0 | 4.58 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.05 Other | | 0.1463 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 Neighbor list builds = 186 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458840 -2217.4604 -2217.4604 -5598.5883 1645.363 -1441.7076 -16999.42 -2217.4604 0 458900 -2217.5485 -2217.5485 -415.79302 -152.68336 -297.18791 -797.50778 -2217.5485 0 459000 -2217.5514 -2217.5514 -61.432017 29.075922 -119.80831 -93.563661 -2217.5514 0 459100 -2217.5514 -2217.5514 -22.28741 -39.791827 -39.512348 12.441945 -2217.5514 0 459200 -2217.5514 -2217.5514 4.4914728 4.7111755 5.5576868 3.2055562 -2217.5514 0 459300 -2217.5514 -2217.5514 1.9568873 0.45224101 0.61511255 4.8033083 -2217.5514 0 459400 -2217.5514 -2217.5514 1.2276292 1.0332282 2.1534441 0.49621543 -2217.5514 0 459500 -2217.5514 -2217.5514 -0.28859881 -0.066648071 -1.1601027 0.36095428 -2217.5514 0 459600 -2217.5514 -2217.5514 -0.026642201 -0.026596365 -0.05661299 0.0032827523 -2217.5514 0 459700 -2217.5514 -2217.5514 -0.0022419466 0.0017540853 0.00074207352 -0.0092219986 -2217.5514 0 459739 -2217.5514 -2217.5514 -0.002187566 0.0027440189 -0.0054007732 -0.0039059436 -2217.5514 0 Loop time of 2.02544 on 1 procs for 899 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 = -2217.46044892 -2217.55143534 -2217.55143534 Force two-norm initial, final = 16.9836 7.47487e-06 Force max component initial, final = 16.1591 5.13201e-06 Final line search alpha, max atom move = 1 5.13201e-06 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.488 | 1.488 | 1.488 | 0.0 | 73.47 Neigh | 0.26989 | 0.26989 | 0.26989 | 0.0 | 13.32 Comm | 0.069562 | 0.069562 | 0.069562 | 0.0 | 3.43 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.05 Other | | 0.1967 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 Neighbor list builds = 216 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459739 -2218.6593 -2218.6593 -5969.0373 1647.6877 -1596.3227 -17958.477 -2218.6593 0 459800 -2218.7588 -2218.7588 -532.47538 -181.42309 -1049.2973 -366.70575 -2218.7588 0 459900 -2218.7639 -2218.7639 -10.704678 4.679253 29.563997 -66.357284 -2218.7639 0 460000 -2218.764 -2218.764 -12.157335 -52.751569 30.204858 -13.925295 -2218.764 0 460100 -2218.764 -2218.764 -2.4982584 -4.9244486 -3.312763 0.74243642 -2218.764 0 460200 -2218.764 -2218.764 0.16982699 0.33605656 0.1756158 -0.0021913772 -2218.764 0 460300 -2218.764 -2218.764 0.010567485 0.094687238 -0.038972054 -0.024012728 -2218.764 0 460400 -2218.764 -2218.764 0.0035274786 -0.013164238 0.188107 -0.16436033 -2218.764 0 460500 -2218.764 -2218.764 -0.0060306248 -0.010036095 -0.0020172623 -0.0060385166 -2218.764 0 460600 -2218.764 -2218.764 -0.0034814129 -0.0033511829 -0.0030855763 -0.0040074795 -2218.764 0 460655 -2218.764 -2218.764 8.0726192e-06 -4.1524472e-05 7.9828913e-05 -1.4086583e-05 -2218.764 0 Loop time of 2.05899 on 1 procs for 916 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 = -2218.65925332 -2218.76399745 -2218.76399745 Force two-norm initial, final = 17.955 1.45699e-07 Force max component initial, final = 17.0639 7.58248e-08 Final line search alpha, max atom move = 1 7.58248e-08 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5369 | 1.5369 | 1.5369 | 0.0 | 74.64 Neigh | 0.27637 | 0.27637 | 0.27637 | 0.0 | 13.42 Comm | 0.071894 | 0.071894 | 0.071894 | 0.0 | 3.49 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.05 Other | | 0.1725 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 226 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460655 -2219.8836 -2219.8836 -5930.9199 1584.3589 -1643.6455 -17733.473 -2219.8836 0 460700 -2219.9823 -2219.9823 170.63758 134.15989 239.12335 138.62951 -2219.9823 0 460800 -2219.9872 -2219.9872 40.04681 186.70654 292.62397 -359.19008 -2219.9872 0 460900 -2219.9874 -2219.9874 0.078358761 -12.887646 0.095091353 13.027631 -2219.9874 0 461000 -2219.9874 -2219.9874 -21.956765 -22.871776 -29.732128 -13.266392 -2219.9874 0 461100 -2219.9874 -2219.9874 -0.080632443 -0.31145063 -0.096721746 0.16627505 -2219.9874 0 461200 -2219.9874 -2219.9874 -0.12805186 -0.090034311 -0.28747042 -0.0066508509 -2219.9874 0 461300 -2219.9874 -2219.9874 -0.08591177 -0.13356866 -0.073263605 -0.050903045 -2219.9874 0 461400 -2219.9874 -2219.9874 0.016427598 0.063784056 -0.089382832 0.074881571 -2219.9874 0 461457 -2219.9874 -2219.9874 -0.0011024234 -0.00141261 -0.00097452251 -0.00092013764 -2219.9874 0 Loop time of 1.8575 on 1 procs for 802 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 = -2219.88357706 -2219.98736222 -2219.98736222 Force two-norm initial, final = 17.746 2.52999e-06 Force max component initial, final = 16.8429 1.34093e-06 Final line search alpha, max atom move = 1 1.34093e-06 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.243 | 1.243 | 1.243 | 0.0 | 66.92 Neigh | 0.34587 | 0.34587 | 0.34587 | 0.0 | 18.62 Comm | 0.074288 | 0.074288 | 0.074288 | 0.0 | 4.00 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.05 Other | | 0.1932 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 218 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461457 -2220.9994 -2220.9994 -5333.1749 1304.9569 -1560.0196 -15744.462 -2220.9994 0 461500 -2221.0766 -2221.0766 -825.68878 -1559.7126 -2079.2527 1161.8989 -2221.0766 0 461600 -2221.0816 -2221.0816 75.738486 12.565885 139.32361 75.325962 -2221.0816 0 461700 -2221.0817 -2221.0817 -11.160042 -54.417616 25.575032 -4.6375409 -2221.0817 0 461800 -2221.0818 -2221.0818 -4.6703356 -4.4498612 -5.0450992 -4.5160463 -2221.0818 0 461900 -2221.0818 -2221.0818 3.0803014 0.44106354 3.4216744 5.3781662 -2221.0818 0 462000 -2221.0818 -2221.0818 -0.28890479 0.41419448 -0.50045524 -0.78045361 -2221.0818 0 462100 -2221.0818 -2221.0818 -0.0019693819 0.1396467 -0.084414071 -0.061140773 -2221.0818 0 462200 -2221.0818 -2221.0818 0.0011776564 0.0011277445 0.0011898976 0.0012153271 -2221.0818 0 462226 -2221.0818 -2221.0818 4.0717389e-05 0.0048893031 -0.0037356129 -0.001031538 -2221.0818 0 Loop time of 1.48539 on 1 procs for 769 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 = -2220.99938039 -2221.08175353 -2221.08175353 Force two-norm initial, final = 15.7657 5.96723e-06 Force max component initial, final = 14.9476 4.63955e-06 Final line search alpha, max atom move = 1 4.63955e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.053 | 1.053 | 1.053 | 0.0 | 70.89 Neigh | 0.25245 | 0.25245 | 0.25245 | 0.0 | 17.00 Comm | 0.057287 | 0.057287 | 0.057287 | 0.0 | 3.86 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.06 Other | | 0.1216 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 214 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462226 -2221.8181 -2221.8181 -3856.1941 952.63567 -1169.9809 -11351.237 -2221.8181 0 462300 -2221.8604 -2221.8604 67.395696 52.125775 70.493896 79.567415 -2221.8604 0 462400 -2221.861 -2221.861 -3.8516141 18.75546 -12.612816 -17.697486 -2221.861 0 462500 -2221.861 -2221.861 -0.88564193 0.92197331 -8.6075696 5.0286706 -2221.861 0 462600 -2221.861 -2221.861 -0.21476404 -0.58852213 -0.69162897 0.63585899 -2221.861 0 462700 -2221.861 -2221.861 -1.230932 -0.83297162 -3.8832518 1.0234274 -2221.861 0 462800 -2221.861 -2221.861 0.21774187 0.91337852 0.0006025306 -0.26075543 -2221.861 0 462900 -2221.861 -2221.861 6.4197098e-05 -0.011540344 0.01400641 -0.0022734752 -2221.861 0 463000 -2221.861 -2221.861 2.8520407e-05 -1.573601e-05 7.1641035e-05 2.9656196e-05 -2221.861 0 463023 -2221.861 -2221.861 1.0891086e-07 7.6596453e-06 5.8851705e-06 -1.3218083e-05 -2221.861 0 Loop time of 1.608 on 1 procs for 797 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 = -2221.81811531 -2221.86102274 -2221.86102274 Force two-norm initial, final = 11.381 2.07397e-08 Force max component initial, final = 10.7729 1.25454e-08 Final line search alpha, max atom move = 1 1.25454e-08 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1394 | 1.1394 | 1.1394 | 0.0 | 70.86 Neigh | 0.26701 | 0.26701 | 0.26701 | 0.0 | 16.61 Comm | 0.065644 | 0.065644 | 0.065644 | 0.0 | 4.08 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.05 Other | | 0.1349 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 233 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 : 463023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463023 -2222.1414 -2222.1414 -1404.997 533.99516 -525.89583 -4223.0902 -2222.1414 0 463100 -2222.1487 -2222.1487 -29.472179 -26.478347 62.182158 -124.12035 -2222.1487 0 463200 -2222.1489 -2222.1489 -1.1737956 60.572218 42.920823 -107.01443 -2222.1489 0 463300 -2222.1489 -2222.1489 -1.2809762 -1.996964 -1.4549935 -0.39097112 -2222.1489 0 463400 -2222.1489 -2222.1489 -0.34592167 -0.5859786 -0.28223977 -0.16954662 -2222.1489 0 463500 -2222.1489 -2222.1489 -0.23692468 -0.13954015 -0.27069933 -0.30053455 -2222.1489 0 463600 -2222.1489 -2222.1489 0.0011135815 -0.00054829177 -0.0027910104 0.0066800467 -2222.1489 0 463700 -2222.1489 -2222.1489 2.4608147e-06 4.1246256e-05 -1.2206531e-05 -2.1657281e-05 -2222.1489 0 463742 -2222.1489 -2222.1489 -2.1242841e-06 -2.7303253e-07 -4.2712218e-06 -1.8285979e-06 -2222.1489 0 Loop time of 1.29686 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.14139226 -2222.14889427 -2222.14889427 Force two-norm initial, final = 4.31813 4.56835e-09 Force max component initial, final = 4.00696 4.05239e-09 Final line search alpha, max atom move = 1 4.05239e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93812 | 0.93812 | 0.93812 | 0.0 | 72.34 Neigh | 0.19232 | 0.19232 | 0.19232 | 0.0 | 14.83 Comm | 0.050936 | 0.050936 | 0.050936 | 0.0 | 3.93 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.06 Other | | 0.1146 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59838 ave 59838 max 59838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59838 Ave neighs/atom = 515.845 Neighbor list builds = 176 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463742 -2221.8588 -2221.8588 1483.4761 -120.34887 255.52499 4315.2521 -2221.8588 0 463800 -2221.8659 -2221.8659 -410.47829 -322.87124 -489.69276 -418.87086 -2221.8659 0 463900 -2221.8662 -2221.8662 -57.060495 13.904657 12.731257 -197.8174 -2221.8662 0 464000 -2221.8662 -2221.8662 -13.928294 25.505803 -6.4518121 -60.838874 -2221.8662 0 464100 -2221.8662 -2221.8662 -2.9525872 19.704893 -15.728112 -12.834543 -2221.8662 0 464200 -2221.8662 -2221.8662 2.001651 -2.4477997 3.0299101 5.4228428 -2221.8662 0 464300 -2221.8662 -2221.8662 0.41135936 0.16162804 0.55333488 0.51911517 -2221.8662 0 464318 -2221.8662 -2221.8662 0.27982553 -0.080177809 0.39708563 0.52256877 -2221.8662 0 Loop time of 1.0907 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 = -2221.85879679 -2221.86623504 -2221.86623504 Force two-norm initial, final = 4.36611 0.000713471 Force max component initial, final = 4.09405 0.000495771 Final line search alpha, max atom move = 1 0.000495771 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74293 | 0.74293 | 0.74293 | 0.0 | 68.12 Neigh | 0.21227 | 0.21227 | 0.21227 | 0.0 | 19.46 Comm | 0.044277 | 0.044277 | 0.044277 | 0.0 | 4.06 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.05 Other | | 0.0905 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59852 ave 59852 max 59852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59852 Ave neighs/atom = 515.966 Neighbor list builds = 200 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464318 -2221.0368 -2221.0368 4321.3505 -695.99611 1026.7687 12633.279 -2221.0368 0 464400 -2221.0822 -2221.0822 -287.51172 -762.18454 -315.35307 215.00244 -2221.0822 0 464500 -2221.0831 -2221.0831 -15.914547 -17.311195 4.4660432 -34.898489 -2221.0831 0 464600 -2221.0832 -2221.0832 -14.670657 -2.5608571 -38.647474 -2.8036394 -2221.0832 0 464700 -2221.0832 -2221.0832 -4.8818936 -11.321736 -3.1237983 -0.2001465 -2221.0832 0 464800 -2221.0832 -2221.0832 0.6138813 -0.0013979439 0.85810437 0.98493748 -2221.0832 0 464900 -2221.0832 -2221.0832 -0.050426231 -0.056323341 -0.11607297 0.021117622 -2221.0832 0 465000 -2221.0832 -2221.0832 0.0020794371 0.00019810121 0.0011314146 0.0049087956 -2221.0832 0 465100 -2221.0832 -2221.0832 1.376022e-07 -4.587424e-07 2.7070341e-06 -1.8354851e-06 -2221.0832 0 465200 -2221.0832 -2221.0832 -2.2213043e-08 -3.7087002e-08 -3.881172e-08 9.2595923e-09 -2221.0832 0 465245 -2221.0832 -2221.0832 3.4582672e-08 -4.5400219e-08 -4.4666799e-09 1.5361491e-07 -2221.0832 0 Loop time of 1.63992 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.03675891 -2221.08317472 -2221.08317472 Force two-norm initial, final = 12.6271 1.535e-10 Force max component initial, final = 11.9867 1.45744e-10 Final line search alpha, max atom move = 1 1.45744e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1851 | 1.1851 | 1.1851 | 0.0 | 72.27 Neigh | 0.24656 | 0.24656 | 0.24656 | 0.0 | 15.04 Comm | 0.06434 | 0.06434 | 0.06434 | 0.0 | 3.92 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.06 Other | | 0.1427 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59835 ave 59835 max 59835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59835 Ave neighs/atom = 515.819 Neighbor list builds = 225 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465245 -2219.8787 -2219.8787 6239.0744 -1284.1972 1540.3177 18461.103 -2219.8787 0 465300 -2219.9698 -2219.9698 70.682536 -11.094258 48.685475 174.45639 -2219.9698 0 465400 -2219.9724 -2219.9724 -87.523332 -19.493603 15.508283 -258.58468 -2219.9724 0 465500 -2219.9725 -2219.9725 -11.497881 -21.978618 -49.120557 36.605531 -2219.9725 0 465600 -2219.9725 -2219.9725 -13.953805 -21.106672 -5.7289801 -15.025763 -2219.9725 0 465700 -2219.9725 -2219.9725 5.2428652 6.1738891 -3.1662892 12.720996 -2219.9725 0 465800 -2219.9725 -2219.9725 -0.21132309 -0.340833 -0.025852917 -0.26728337 -2219.9725 0 465900 -2219.9725 -2219.9725 0.0099733281 0.03390044 -0.086417912 0.082437456 -2219.9725 0 466000 -2219.9725 -2219.9725 -0.0049909438 0.021132438 0.016125004 -0.052230273 -2219.9725 0 466002 -2219.9725 -2219.9725 -0.0047735855 -0.0060795086 -0.0055807177 -0.0026605303 -2219.9725 0 Loop time of 1.37663 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.87870494 -2219.97250741 -2219.97250741 Force two-norm initial, final = 18.4557 1.17116e-05 Force max component initial, final = 17.5206 5.77264e-06 Final line search alpha, max atom move = 1 5.77264e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96797 | 0.96797 | 0.96797 | 0.0 | 70.31 Neigh | 0.23477 | 0.23477 | 0.23477 | 0.0 | 17.05 Comm | 0.055176 | 0.055176 | 0.055176 | 0.0 | 4.01 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.05 Other | | 0.1178 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59831 ave 59831 max 59831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59831 Ave neighs/atom = 515.784 Neighbor list builds = 219 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466002 -2218.6001 -2218.6001 7206.9552 -1682.3399 1778.5914 21524.614 -2218.6001 0 466100 -2218.7208 -2218.7208 -277.59589 9.2511884 -21.884982 -820.15386 -2218.7208 0 466200 -2218.7222 -2218.7222 2.2230643 -24.944149 37.269062 -5.6557202 -2218.7222 0 466300 -2218.7222 -2218.7222 4.2485469 -1.3296845 10.749116 3.3262091 -2218.7222 0 466400 -2218.7222 -2218.7222 1.1760781 -3.4810465 6.8747259 0.13455488 -2218.7222 0 466500 -2218.7222 -2218.7222 -1.6939699 -2.5927598 -2.3632311 -0.12591894 -2218.7222 0 466600 -2218.7222 -2218.7222 0.15384847 0.96325435 0.5232014 -1.0249103 -2218.7222 0 466700 -2218.7222 -2218.7222 0.10745489 0.73331512 -0.36633384 -0.044616614 -2218.7222 0 466800 -2218.7222 -2218.7222 0.2769201 -0.14845703 0.54829439 0.43092294 -2218.7222 0 466900 -2218.7222 -2218.7222 -0.21738532 0.28190969 -0.45209908 -0.48196658 -2218.7222 0 467000 -2218.7222 -2218.7222 0.075831632 0.11875215 0.069052151 0.039690591 -2218.7222 0 467100 -2218.7222 -2218.7222 -0.0083287689 -0.041649277 -0.10386625 0.12052922 -2218.7222 0 467200 -2218.7222 -2218.7222 2.9593667e-07 1.5461768e-06 3.3690089e-06 -4.0273756e-06 -2218.7222 0 467300 -2218.7222 -2218.7222 -1.8277159e-07 -3.3376913e-07 3.7824617e-08 -2.5237027e-07 -2218.7222 0 467350 -2218.7222 -2218.7222 -9.7394449e-09 -3.9257616e-08 -7.9858064e-09 1.8025088e-08 -2218.7222 0 Loop time of 2.58672 on 1 procs for 1348 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.60010234 -2218.72218409 -2218.72218409 Force two-norm initial, final = 21.5058 8.53308e-11 Force max component initial, final = 20.4353 3.72916e-11 Final line search alpha, max atom move = 1 3.72916e-11 Iterations, force evaluations = 1348 2696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9078 | 1.9078 | 1.9078 | 0.0 | 73.76 Neigh | 0.31459 | 0.31459 | 0.31459 | 0.0 | 12.16 Comm | 0.10565 | 0.10565 | 0.10565 | 0.0 | 4.08 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.01 Modify | 0.0014608 | 0.0014608 | 0.0014608 | 0.0 | 0.06 Other | | 0.2568 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 248 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467350 -2217.352 -2217.352 7313.5292 -1849.4056 1809.9935 21980 -2217.352 0 467400 -2217.4716 -2217.4716 88.898403 244.87072 -919.49469 941.31918 -2217.4716 0 467500 -2217.4764 -2217.4764 -16.270803 -70.893926 -135.36535 157.44686 -2217.4764 0 467600 -2217.4764 -2217.4764 10.87389 3.4383533 14.392457 14.79086 -2217.4764 0 467700 -2217.4764 -2217.4764 -3.7670535 -4.0284049 -2.1059789 -5.1667767 -2217.4764 0 467800 -2217.4764 -2217.4764 -1.5550938 -1.0457411 -0.69004605 -2.9294941 -2217.4764 0 467882 -2217.4764 -2217.4764 -0.0062249508 0.011185942 -0.0028983708 -0.026962424 -2217.4764 0 Loop time of 1.16933 on 1 procs for 532 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 = -2217.35200959 -2217.47639908 -2217.47639908 Force two-norm initial, final = 21.9543 6.98617e-05 Force max component initial, final = 20.8764 2.56074e-05 Final line search alpha, max atom move = 1 2.56074e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76717 | 0.76717 | 0.76717 | 0.0 | 65.61 Neigh | 0.25339 | 0.25339 | 0.25339 | 0.0 | 21.67 Comm | 0.045517 | 0.045517 | 0.045517 | 0.0 | 3.89 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.05 Other | | 0.1025 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59823 ave 59823 max 59823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59823 Ave neighs/atom = 515.716 Neighbor list builds = 233 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467882 -2216.217 -2216.217 6740.517 -1947.1061 1647.2587 20521.399 -2216.217 0 467900 -2216.3114 -2216.3114 1128.7767 197.50062 1369.1231 1819.7064 -2216.3114 0 468000 -2216.3252 -2216.3252 -70.846939 113.38701 -268.7778 -57.150027 -2216.3252 0 468100 -2216.3253 -2216.3253 2.6638681 1.8640553 1.2625286 4.8650204 -2216.3253 0 468200 -2216.3253 -2216.3253 2.584454 -8.3482928 10.668961 5.4326937 -2216.3253 0 468300 -2216.3253 -2216.3253 1.1722215 3.5233055 0.73669486 -0.74333582 -2216.3253 0 468400 -2216.3253 -2216.3253 1.4347537 3.2734387 -0.76515095 1.7959735 -2216.3253 0 468500 -2216.3253 -2216.3253 0.63149071 0.46278078 1.6596222 -0.22793084 -2216.3253 0 468600 -2216.3253 -2216.3253 -0.25404031 -0.22998163 -0.28332329 -0.24881601 -2216.3253 0 468700 -2216.3253 -2216.3253 -0.0057385336 -0.014063001 0.019988553 -0.023141153 -2216.3253 0 468800 -2216.3253 -2216.3253 -0.010793887 -0.017437262 -0.0080509699 -0.0068934301 -2216.3253 0 468900 -2216.3253 -2216.3253 -0.00023387212 5.9594937e-05 -0.0010837084 0.00032249707 -2216.3253 0 469000 -2216.3253 -2216.3253 -2.6303644e-05 1.9424282e-05 -7.3482403e-05 -2.485281e-05 -2216.3253 0 469035 -2216.3253 -2216.3253 -3.5204437e-07 -4.3765318e-07 -5.7167354e-07 -4.6806392e-08 -2216.3253 0 Loop time of 2.93906 on 1 procs for 1153 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 = -2216.21695965 -2216.32533423 -2216.32533423 Force two-norm initial, final = 20.5099 7.10432e-10 Force max component initial, final = 19.4996 5.43405e-10 Final line search alpha, max atom move = 1 5.43405e-10 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0473 | 2.0473 | 2.0473 | 0.0 | 69.66 Neigh | 0.50695 | 0.50695 | 0.50695 | 0.0 | 17.25 Comm | 0.13167 | 0.13167 | 0.13167 | 0.0 | 4.48 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.01 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.04 Other | | 0.2515 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59831 ave 59831 max 59831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59831 Ave neighs/atom = 515.784 Neighbor list builds = 229 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469035 -2215.2333 -2215.2333 5969.6024 -1754.6241 1435.5636 18227.868 -2215.2333 0 469100 -2215.317 -2215.317 -444.82667 -939.26905 -180.74991 -214.46106 -2215.317 0 469200 -2215.3183 -2215.3183 -100.44869 42.98619 -87.908643 -256.42362 -2215.3183 0 469300 -2215.3184 -2215.3184 -18.876159 -3.5908948 -36.798927 -16.238656 -2215.3184 0 469400 -2215.3184 -2215.3184 -9.3903547 -8.1754513 -16.63753 -3.3580826 -2215.3184 0 469500 -2215.3184 -2215.3184 1.9748815 1.2433851 2.364641 2.3166183 -2215.3184 0 469600 -2215.3184 -2215.3184 -0.023242095 0.76368503 0.19095484 -1.0243662 -2215.3184 0 469700 -2215.3184 -2215.3184 -0.076261842 -0.24905678 -0.10550466 0.12577591 -2215.3184 0 469783 -2215.3184 -2215.3184 0.00095220938 0.00046275683 -0.0028137568 0.0052076282 -2215.3184 0 Loop time of 1.43655 on 1 procs for 748 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 = -2215.23328116 -2215.31838406 -2215.31838406 Force two-norm initial, final = 18.205 4.92786e-05 Force max component initial, final = 17.3275 9.67564e-06 Final line search alpha, max atom move = 1 9.67564e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99967 | 0.99967 | 0.99967 | 0.0 | 69.59 Neigh | 0.264 | 0.264 | 0.264 | 0.0 | 18.38 Comm | 0.055912 | 0.055912 | 0.055912 | 0.0 | 3.89 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.05 Other | | 0.116 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59831 ave 59831 max 59831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59831 Ave neighs/atom = 515.784 Neighbor list builds = 239 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469783 -2214.4171 -2214.4171 4997.2752 -1571.9091 1190.8248 15372.91 -2214.4171 0 469800 -2214.4697 -2214.4697 529.47518 663.9072 432.07968 492.43867 -2214.4697 0 469900 -2214.4777 -2214.4777 27.119913 41.33266 15.131684 24.895395 -2214.4777 0 470000 -2214.4778 -2214.4778 47.681484 -85.629972 45.123673 183.55075 -2214.4778 0 470100 -2214.4778 -2214.4778 -0.38151672 -0.98163502 -0.51494174 0.35202659 -2214.4778 0 470200 -2214.4778 -2214.4778 0.12703935 0.15988223 0.14200455 0.079231275 -2214.4778 0 470290 -2214.4778 -2214.4778 0.073849498 0.091792081 0.053274656 0.076481756 -2214.4778 0 Loop time of 1.05159 on 1 procs for 507 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 = -2214.4171465 -2214.4777585 -2214.4777585 Force two-norm initial, final = 15.3507 0.000182506 Force max component initial, final = 14.6191 8.73239e-05 Final line search alpha, max atom move = 1 8.73239e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68874 | 0.68874 | 0.68874 | 0.0 | 65.49 Neigh | 0.23887 | 0.23887 | 0.23887 | 0.0 | 22.72 Comm | 0.039713 | 0.039713 | 0.039713 | 0.0 | 3.78 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.05 Other | | 0.08356 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59776 ave 59776 max 59776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59776 Ave neighs/atom = 515.31 Neighbor list builds = 168 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470290 -2213.7726 -2213.7726 3911.5492 -1305.5024 908.71241 12131.438 -2213.7726 0 470300 -2213.8031 -2213.8031 1960.6453 4879.1087 -1013.7736 2016.6009 -2213.8031 0 470400 -2213.8107 -2213.8107 -48.810742 -65.424165 -86.434253 5.4261916 -2213.8107 0 470500 -2213.8113 -2213.8113 -30.336247 33.357317 -22.649543 -101.71652 -2213.8113 0 470600 -2213.8113 -2213.8113 -2.8080107 -1.8770934 4.3182293 -10.865168 -2213.8113 0 470700 -2213.8113 -2213.8113 -3.02342 -0.9718117 -4.9769501 -3.1214983 -2213.8113 0 470800 -2213.8113 -2213.8113 0.090836302 0.19499507 0.93130367 -0.85378983 -2213.8113 0 470900 -2213.8113 -2213.8113 -0.29380649 0.023239978 -0.40864846 -0.49601098 -2213.8113 0 471000 -2213.8113 -2213.8113 0.19524828 0.31150945 0.26851669 0.0057187065 -2213.8113 0 471100 -2213.8113 -2213.8113 0.00094033474 0.011109058 -0.0033036046 -0.004984449 -2213.8113 0 471200 -2213.8113 -2213.8113 -7.5503181e-05 -8.379726e-05 -2.8254259e-05 -0.00011445803 -2213.8113 0 471300 -2213.8113 -2213.8113 -2.29156e-07 1.7488602e-06 2.5127364e-06 -4.9490646e-06 -2213.8113 0 471400 -2213.8113 -2213.8113 -2.9183998e-06 -2.9390248e-06 -2.7274258e-06 -3.088749e-06 -2213.8113 0 471439 -2213.8113 -2213.8113 -1.7203498e-07 6.262714e-07 -1.2931031e-07 -1.013066e-06 -2213.8113 0 Loop time of 2.10434 on 1 procs for 1149 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 = -2213.7726 -2213.81127322 -2213.81127322 Force two-norm initial, final = 12.1212 1.14957e-09 Force max component initial, final = 11.5404 9.63701e-10 Final line search alpha, max atom move = 1 9.63701e-10 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5737 | 1.5737 | 1.5737 | 0.0 | 74.79 Neigh | 0.25289 | 0.25289 | 0.25289 | 0.0 | 12.02 Comm | 0.076512 | 0.076512 | 0.076512 | 0.0 | 3.64 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.01 Modify | 0.0012877 | 0.0012877 | 0.0012877 | 0.0 | 0.06 Other | | 0.1996 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 204 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471439 -2213.2986 -2213.2986 2867.6955 -1038.1476 683.63456 8957.5994 -2213.2986 0 471500 -2213.3194 -2213.3194 -151.95846 114.93326 -241.82546 -328.98319 -2213.3194 0 471600 -2213.3199 -2213.3199 -16.895886 -43.576905 -17.907178 10.796425 -2213.3199 0 471700 -2213.3199 -2213.3199 -10.547322 8.7943089 -34.153149 -6.2831272 -2213.3199 0 471800 -2213.3199 -2213.3199 6.6326856 22.30708 -10.963832 8.5548093 -2213.3199 0 471900 -2213.3199 -2213.3199 1.4241798 1.9025594 1.8514131 0.51856685 -2213.3199 0 472000 -2213.3199 -2213.3199 -0.26704576 -0.0094302944 -0.9714255 0.17971851 -2213.3199 0 472041 -2213.3199 -2213.3199 0.020352192 0.028762925 0.031835636 0.00045801535 -2213.3199 0 Loop time of 1.61009 on 1 procs for 602 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.2986451 -2213.31992926 -2213.31992926 Force two-norm initial, final = 8.95572 7.92608e-05 Force max component initial, final = 8.52345 3.02981e-05 Final line search alpha, max atom move = 1 3.02981e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1031 | 1.1031 | 1.1031 | 0.0 | 68.51 Neigh | 0.35125 | 0.35125 | 0.35125 | 0.0 | 21.82 Comm | 0.060914 | 0.060914 | 0.060914 | 0.0 | 3.78 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.04 Other | | 0.09404 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59739 ave 59739 max 59739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59739 Ave neighs/atom = 514.991 Neighbor list builds = 217 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472041 -2212.9929 -2212.9929 1832.8711 -677.40917 424.1948 5751.8276 -2212.9929 0 472100 -2213.0018 -2213.0018 57.806084 -50.323314 18.929404 204.81216 -2213.0018 0 472200 -2213.002 -2213.002 2.0394668 2.2286436 3.8781546 0.011602284 -2213.002 0 472300 -2213.002 -2213.002 0.92229785 -13.324132 0.1141303 15.976895 -2213.002 0 472400 -2213.002 -2213.002 -0.54840499 -0.44326761 -0.43834016 -0.76360721 -2213.002 0 472474 -2213.002 -2213.002 0.00033327258 0.066701998 -0.020068518 -0.045633663 -2213.002 0 Loop time of 0.973263 on 1 procs for 433 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 = -2212.99293045 -2213.00198564 -2213.00198564 Force two-norm initial, final = 5.75401 0.00012074 Force max component initial, final = 5.47414 6.34909e-05 Final line search alpha, max atom move = 1 6.34909e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63662 | 0.63662 | 0.63662 | 0.0 | 65.41 Neigh | 0.18516 | 0.18516 | 0.18516 | 0.0 | 19.02 Comm | 0.034304 | 0.034304 | 0.034304 | 0.0 | 3.52 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.05 Other | | 0.1166 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59731 ave 59731 max 59731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59731 Ave neighs/atom = 514.922 Neighbor list builds = 160 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472474 -2212.8533 -2212.8533 881.19946 -248.17251 228.95739 2662.8135 -2212.8533 0 472500 -2212.8552 -2212.8552 136.06743 -359.26833 16.156346 751.31428 -2212.8552 0 472600 -2212.8554 -2212.8554 25.069696 29.029182 17.318564 28.861343 -2212.8554 0 472700 -2212.8554 -2212.8554 -3.823805 28.320774 -28.316556 -11.475633 -2212.8554 0 472800 -2212.8554 -2212.8554 1.0145116 5.7440009 -3.7687391 1.0682729 -2212.8554 0 472900 -2212.8554 -2212.8554 0.70801399 0.38947356 0.99832446 0.73624394 -2212.8554 0 473000 -2212.8554 -2212.8554 0.046641099 0.46798889 -0.54109086 0.21302528 -2212.8554 0 473100 -2212.8554 -2212.8554 0.28147928 0.51698178 -0.065097686 0.39255375 -2212.8554 0 473200 -2212.8554 -2212.8554 0.0089022823 -0.1051629 -0.061617663 0.19348741 -2212.8554 0 473222 -2212.8554 -2212.8554 0.05884357 0.19095235 0.042907223 -0.057328868 -2212.8554 0 Loop time of 1.3645 on 1 procs for 748 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 = -2212.85327153 -2212.85540005 -2212.85540005 Force two-norm initial, final = 2.66691 0.000195071 Force max component initial, final = 2.53459 0.00018177 Final line search alpha, max atom move = 1 0.00018177 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0006 | 1.0006 | 1.0006 | 0.0 | 73.33 Neigh | 0.18059 | 0.18059 | 0.18059 | 0.0 | 13.23 Comm | 0.050437 | 0.050437 | 0.050437 | 0.0 | 3.70 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.06 Other | | 0.132 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59679 ave 59679 max 59679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59679 Ave neighs/atom = 514.474 Neighbor list builds = 160 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473222 -2212.8792 -2212.8792 -91.817574 109.79221 -7.0844731 -378.16046 -2212.8792 0 473300 -2212.8794 -2212.8794 -23.185078 35.025562 -63.894124 -40.686672 -2212.8794 0 473400 -2212.8794 -2212.8794 -1.8002555 2.3887325 6.4577952 -14.247294 -2212.8794 0 473500 -2212.8794 -2212.8794 3.0247308 4.4003005 2.2597495 2.4141423 -2212.8794 0 473600 -2212.8794 -2212.8794 0.89133585 2.1571345 0.33834954 0.17852348 -2212.8794 0 473700 -2212.8794 -2212.8794 -1.2707663 -1.249241 -1.4370248 -1.126033 -2212.8794 0 473800 -2212.8794 -2212.8794 0.059386703 0.080553969 0.076048756 0.021557383 -2212.8794 0 473900 -2212.8794 -2212.8794 4.4756473e-05 -0.00015861904 -0.00048514805 0.00077803651 -2212.8794 0 474000 -2212.8794 -2212.8794 -3.3199558e-08 3.3636487e-09 7.7290936e-09 -1.1069142e-07 -2212.8794 0 474038 -2212.8794 -2212.8794 -1.1062195e-07 -3.7822769e-07 -2.2369424e-07 2.7005607e-07 -2212.8794 0 Loop time of 1.61107 on 1 procs for 816 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 = -2212.8791813 -2212.87942021 -2212.87942021 Force two-norm initial, final = 0.453014 5.09351e-10 Force max component initial, final = 0.359973 3.60034e-10 Final line search alpha, max atom move = 1 3.60034e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2015 | 1.2015 | 1.2015 | 0.0 | 74.58 Neigh | 0.15606 | 0.15606 | 0.15606 | 0.0 | 9.69 Comm | 0.053609 | 0.053609 | 0.053609 | 0.0 | 3.33 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.05 Other | | 0.1988 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 148 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474038 -2213.0704 -2213.0704 -1086.1577 388.35114 -255.83389 -3390.9903 -2213.0704 0 474100 -2213.0736 -2213.0736 -164.36974 -439.16502 152.98781 -206.93201 -2213.0736 0 474200 -2213.0738 -2213.0738 -7.4420082 -8.6920556 15.386469 -29.020438 -2213.0738 0 474300 -2213.0738 -2213.0738 -12.070411 11.567303 -16.657859 -31.120677 -2213.0738 0 474400 -2213.0738 -2213.0738 -5.5878327 -3.8561299 1.9034429 -14.810811 -2213.0738 0 474500 -2213.0738 -2213.0738 -0.37698605 0.61790469 -2.3457395 0.59687662 -2213.0738 0 474600 -2213.0738 -2213.0738 -0.025004273 0.056673113 -0.2931932 0.16150727 -2213.0738 0 474700 -2213.0738 -2213.0738 -0.24594718 -0.33777503 -0.081347869 -0.31871864 -2213.0738 0 474800 -2213.0738 -2213.0738 0.00066980485 0.00081802147 0.00077675981 0.00041463327 -2213.0738 0 474880 -2213.0738 -2213.0738 4.3230767e-05 4.546553e-05 3.9156338e-05 4.5070433e-05 -2213.0738 0 Loop time of 1.89995 on 1 procs for 842 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 = -2213.07039708 -2213.07378739 -2213.07378739 Force two-norm initial, final = 3.39275 1.05714e-07 Force max component initial, final = 3.22788 4.32748e-08 Final line search alpha, max atom move = 1 4.32748e-08 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4481 | 1.4481 | 1.4481 | 0.0 | 76.22 Neigh | 0.23094 | 0.23094 | 0.23094 | 0.0 | 12.15 Comm | 0.060704 | 0.060704 | 0.060704 | 0.0 | 3.20 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.05 Other | | 0.1591 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59718 ave 59718 max 59718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59718 Ave neighs/atom = 514.81 Neighbor list builds = 224 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 : 474880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474880 -2213.4283 -2213.4283 -2009.7496 734.03709 -490.57799 -6272.7079 -2213.4283 0 474900 -2213.438 -2213.438 -320.81241 -319.09475 -1052.4409 409.09843 -2213.438 0 475000 -2213.4397 -2213.4397 -53.807138 105.91068 -94.452859 -172.87924 -2213.4397 0 475100 -2213.4397 -2213.4397 -3.0636987 -4.5875302 -4.6782677 0.074701687 -2213.4397 0 475200 -2213.4397 -2213.4397 5.7005014 4.6145176 9.409457 3.0775295 -2213.4397 0 475300 -2213.4397 -2213.4397 -0.90925658 -3.930189 0.33307754 0.86934168 -2213.4397 0 475400 -2213.4397 -2213.4397 1.7279135 0.76936152 3.0080699 1.4063092 -2213.4397 0 475500 -2213.4397 -2213.4397 -0.15879723 -0.45542363 -0.13314878 0.11218073 -2213.4397 0 475518 -2213.4397 -2213.4397 -0.30264166 -0.25184045 -0.4244943 -0.23159025 -2213.4397 0 Loop time of 1.6657 on 1 procs for 638 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.42830258 -2213.43971153 -2213.43971153 Force two-norm initial, final = 6.2708 0.000584801 Force max component initial, final = 5.9705 0.000403989 Final line search alpha, max atom move = 1 0.000403989 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1702 | 1.1702 | 1.1702 | 0.0 | 70.25 Neigh | 0.23024 | 0.23024 | 0.23024 | 0.0 | 13.82 Comm | 0.083395 | 0.083395 | 0.083395 | 0.0 | 5.01 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.05 Other | | 0.181 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 186 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475518 -2213.9548 -2213.9548 -2899.5423 977.98678 -668.30908 -9008.3046 -2213.9548 0 475600 -2213.9781 -2213.9781 -263.01215 -357.47619 -497.876 66.315741 -2213.9781 0 475700 -2213.9788 -2213.9788 -7.6803878 -14.851562 -6.8083335 -1.3812676 -2213.9788 0 475800 -2213.9788 -2213.9788 -3.5051295 -2.3415343 -1.0651866 -7.1086678 -2213.9788 0 475900 -2213.9788 -2213.9788 0.42165611 -1.8191914 2.2391479 0.84501191 -2213.9788 0 476000 -2213.9788 -2213.9788 0.48317011 0.62958768 -0.23414564 1.0540683 -2213.9788 0 476100 -2213.9788 -2213.9788 0.92887192 0.95763779 1.8141524 0.014825548 -2213.9788 0 476200 -2213.9788 -2213.9788 0.27404205 0.56548591 0.32094471 -0.064304484 -2213.9788 0 476300 -2213.9788 -2213.9788 -0.011228375 -0.015120532 -0.0059723232 -0.012592269 -2213.9788 0 476400 -2213.9788 -2213.9788 8.3039491e-07 5.0108595e-07 2.8791756e-06 -8.8907684e-07 -2213.9788 0 476484 -2213.9788 -2213.9788 -1.0293189e-07 5.5196304e-07 -1.168129e-07 -7.4394581e-07 -2213.9788 0 Loop time of 2.20877 on 1 procs for 966 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 = -2213.95484514 -2213.97884533 -2213.97884533 Force two-norm initial, final = 8.99766 9.24922e-10 Force max component initial, final = 8.57302 7.08001e-10 Final line search alpha, max atom move = 1 7.08001e-10 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6209 | 1.6209 | 1.6209 | 0.0 | 73.39 Neigh | 0.25067 | 0.25067 | 0.25067 | 0.0 | 11.35 Comm | 0.07693 | 0.07693 | 0.07693 | 0.0 | 3.48 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.06 Other | | 0.2588 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59753 ave 59753 max 59753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59753 Ave neighs/atom = 515.112 Neighbor list builds = 165 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476484 -2214.6525 -2214.6525 -3815.9425 1171.1161 -890.72225 -11728.221 -2214.6525 0 476500 -2214.687 -2214.687 948.52562 -120.65093 1939.7122 1026.5156 -2214.687 0 476600 -2214.6933 -2214.6933 26.216854 45.477194 -54.990978 88.164346 -2214.6933 0 476700 -2214.6935 -2214.6935 5.0552178 8.5435339 6.584181 0.037938604 -2214.6935 0 476800 -2214.6936 -2214.6936 -29.735861 -8.5487087 -71.875266 -8.7836074 -2214.6936 0 476900 -2214.6936 -2214.6936 0.072473651 0.16902349 0.04354402 0.0048534426 -2214.6936 0 477000 -2214.6936 -2214.6936 -0.024991463 -0.061927593 0.073569675 -0.08661647 -2214.6936 0 477047 -2214.6936 -2214.6936 0.036104362 0.10462761 0.18298639 -0.17930091 -2214.6936 0 Loop time of 1.68209 on 1 procs for 563 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 = -2214.65252684 -2214.6935526 -2214.6935526 Force two-norm initial, final = 11.7016 0.000266589 Force max component initial, final = 11.1591 0.000174062 Final line search alpha, max atom move = 1 0.000174062 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0411 | 1.0411 | 1.0411 | 0.0 | 61.89 Neigh | 0.38415 | 0.38415 | 0.38415 | 0.0 | 22.84 Comm | 0.077877 | 0.077877 | 0.077877 | 0.0 | 4.63 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.04 Other | | 0.1781 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 210 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477047 -2215.5199 -2215.5199 -4615.052 1391.0773 -1068.7249 -14167.508 -2215.5199 0 477100 -2215.5782 -2215.5782 -138.49924 125.37277 -53.260332 -487.61016 -2215.5782 0 477200 -2215.581 -2215.581 -8.4061431 253.57967 46.219058 -325.01715 -2215.581 0 477300 -2215.5812 -2215.5812 -0.17554797 10.170568 -8.1580291 -2.5391833 -2215.5812 0 477400 -2215.5812 -2215.5812 33.586774 26.27062 51.576041 22.91366 -2215.5812 0 477500 -2215.5812 -2215.5812 -1.515295 -3.7221543 13.932052 -14.755782 -2215.5812 0 477600 -2215.5812 -2215.5812 -4.6501092 -2.2057855 -12.912945 1.1684031 -2215.5812 0 477700 -2215.5812 -2215.5812 0.017086606 -0.023372511 -0.042522632 0.11715496 -2215.5812 0 477800 -2215.5812 -2215.5812 0.015200848 0.016613694 0.01500282 0.013986029 -2215.5812 0 477900 -2215.5812 -2215.5812 0.0019535301 0.0024884777 0.0011163076 0.0022558048 -2215.5812 0 478000 -2215.5812 -2215.5812 4.8762425e-06 1.2775582e-06 1.3534574e-06 1.1997712e-05 -2215.5812 0 478100 -2215.5812 -2215.5812 -1.2590873e-06 -2.2422685e-06 -2.3036322e-07 -1.3046302e-06 -2215.5812 0 478200 -2215.5812 -2215.5812 7.1736601e-08 4.0026973e-08 -4.406847e-08 2.192513e-07 -2215.5812 0 478217 -2215.5812 -2215.5812 -7.1443616e-08 -7.5507603e-08 -3.0639843e-08 -1.081834e-07 -2215.5812 0 Loop time of 3.05809 on 1 procs for 1170 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 = -2215.51994519 -2215.58117037 -2215.58117037 Force two-norm initial, final = 14.1376 1.6504e-10 Force max component initial, final = 13.4761 1.02906e-10 Final line search alpha, max atom move = 1 1.02906e-10 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3367 | 2.3367 | 2.3367 | 0.0 | 76.41 Neigh | 0.31339 | 0.31339 | 0.31339 | 0.0 | 10.25 Comm | 0.13876 | 0.13876 | 0.13876 | 0.0 | 4.54 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.01 Modify | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 0.04 Other | | 0.2675 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 256 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478217 -2216.5479 -2216.5479 -5285.7336 1551.0594 -1225.1612 -16183.099 -2216.5479 0 478300 -2216.6289 -2216.6289 -514.71098 -797.72727 -700.58686 -45.818816 -2216.6289 0 478400 -2216.6304 -2216.6304 7.8525587 -8.362371 11.720388 20.199659 -2216.6304 0 478500 -2216.6304 -2216.6304 -2.8597959 -4.3763982 -3.7690645 -0.43392504 -2216.6304 0 478600 -2216.6304 -2216.6304 0.69679934 1.7382379 -1.8118301 2.1639902 -2216.6304 0 478700 -2216.6304 -2216.6304 -0.52618042 -1.308271 -0.59928245 0.32901214 -2216.6304 0 478800 -2216.6304 -2216.6304 0.087174505 0.10522202 0.042012649 0.11428885 -2216.6304 0 478900 -2216.6304 -2216.6304 -0.016624781 -0.0048069031 -0.033599073 -0.011468367 -2216.6304 0 479000 -2216.6304 -2216.6304 1.8965192e-05 4.9464431e-05 -0.00014557302 0.00015300416 -2216.6304 0 479100 -2216.6304 -2216.6304 -1.1503762e-06 -1.2312431e-06 -1.0023854e-06 -1.2174999e-06 -2216.6304 0 479152 -2216.6304 -2216.6304 -3.6423987e-07 -3.4691781e-08 -1.5851024e-07 -8.9951758e-07 -2216.6304 0 Loop time of 2.13065 on 1 procs for 935 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.54785456 -2216.63038511 -2216.63038511 Force two-norm initial, final = 16.1596 8.75381e-10 Force max component initial, final = 15.3881 8.55349e-10 Final line search alpha, max atom move = 1 8.55349e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5683 | 1.5683 | 1.5683 | 0.0 | 73.61 Neigh | 0.26381 | 0.26381 | 0.26381 | 0.0 | 12.38 Comm | 0.067607 | 0.067607 | 0.067607 | 0.0 | 3.17 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.05 Other | | 0.2297 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 210 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479152 -2217.7111 -2217.7111 -5858.0098 1588.9978 -1371.8022 -17791.225 -2217.7111 0 479200 -2217.8076 -2217.8076 565.03394 2375.5018 974.47991 -1654.8799 -2217.8076 0 479300 -2217.8124 -2217.8124 151.55059 346.68061 226.84077 -118.8696 -2217.8124 0 479400 -2217.8124 -2217.8124 31.43101 54.787158 4.9346708 34.571201 -2217.8124 0 479500 -2217.8125 -2217.8125 9.2143808 14.269788 -10.183192 23.556547 -2217.8125 0 479600 -2217.8125 -2217.8125 -1.1485447 0.57748374 -1.5772597 -2.4458583 -2217.8125 0 479700 -2217.8125 -2217.8125 -0.51469628 0.17665137 -0.67301405 -1.0477262 -2217.8125 0 479800 -2217.8125 -2217.8125 -0.19536913 -0.26616528 0.32041162 -0.64035372 -2217.8125 0 479900 -2217.8125 -2217.8125 0.046874084 0.1323762 -0.05937204 0.067618093 -2217.8125 0 480000 -2217.8125 -2217.8125 0.0066336914 0.044968282 -0.023260114 -0.0018070939 -2217.8125 0 480100 -2217.8125 -2217.8125 0.0015455676 0.0019570007 0.0011075315 0.0015721707 -2217.8125 0 480200 -2217.8125 -2217.8125 0.00029164359 -0.0004287521 0.00070958318 0.00059409971 -2217.8125 0 480300 -2217.8125 -2217.8125 -3.0049133e-07 -9.2183124e-07 5.8003305e-08 -3.7646051e-08 -2217.8125 0 480383 -2217.8125 -2217.8125 -3.6558302e-08 9.8165006e-08 -1.5913365e-07 -4.8706257e-08 -2217.8125 0 Loop time of 2.73826 on 1 procs for 1231 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 = -2217.71112528 -2217.81245618 -2217.81245618 Force two-norm initial, final = 17.7623 2.25306e-10 Force max component initial, final = 16.9106 1.51201e-10 Final line search alpha, max atom move = 1 1.51201e-10 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0241 | 2.0241 | 2.0241 | 0.0 | 73.92 Neigh | 0.33453 | 0.33453 | 0.33453 | 0.0 | 12.22 Comm | 0.11568 | 0.11568 | 0.11568 | 0.0 | 4.22 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.01 Modify | 0.0014062 | 0.0014062 | 0.0014062 | 0.0 | 0.05 Other | | 0.2622 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 Neighbor list builds = 234 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480383 -2218.9582 -2218.9582 -6136.7391 1530.1349 -1422.0574 -18518.295 -2218.9582 0 480400 -2219.0528 -2219.0528 -1795.1606 -1393.4765 -787.83492 -3204.1704 -2219.0528 0 480500 -2219.0686 -2219.0686 -99.812903 -164.80708 153.01326 -287.64489 -2219.0686 0 480600 -2219.0697 -2219.0697 49.009635 -26.729665 -37.960079 211.71865 -2219.0697 0 480700 -2219.0697 -2219.0697 10.092446 11.087273 3.3882925 15.801772 -2219.0697 0 480800 -2219.0697 -2219.0697 1.7730573 1.8819832 -4.1554914 7.5926802 -2219.0697 0 480900 -2219.0697 -2219.0697 -0.10733172 1.7890614 2.8197772 -4.9308338 -2219.0697 0 481000 -2219.0697 -2219.0697 -0.58329947 -1.0538974 -0.13728453 -0.55871651 -2219.0697 0 481100 -2219.0697 -2219.0697 -2.7570634 -3.9212575 -2.3837974 -1.9661355 -2219.0697 0 481200 -2219.0697 -2219.0697 0.82202287 0.67483138 0.14808138 1.6431558 -2219.0697 0 481300 -2219.0697 -2219.0697 0.030867146 0.056287549 0.13957822 -0.10326433 -2219.0697 0 481400 -2219.0697 -2219.0697 0.20172541 0.18271314 0.2275681 0.19489501 -2219.0697 0 481500 -2219.0697 -2219.0697 -0.00056722863 -0.0088082178 -0.00069163713 0.007798169 -2219.0697 0 481582 -2219.0697 -2219.0697 1.0672314e-05 -2.5725271e-05 -4.9962927e-05 0.00010770514 -2219.0697 0 Loop time of 3.73775 on 1 procs for 1199 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 = -2218.95815167 -2219.0697329 -2219.0697329 Force two-norm initial, final = 18.4839 1.8664e-07 Force max component initial, final = 17.5942 1.02336e-07 Final line search alpha, max atom move = 1 1.02336e-07 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7679 | 2.7679 | 2.7679 | 0.0 | 74.05 Neigh | 0.49452 | 0.49452 | 0.49452 | 0.0 | 13.23 Comm | 0.14125 | 0.14125 | 0.14125 | 0.0 | 3.78 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.01 Modify | 0.0016353 | 0.0016353 | 0.0016353 | 0.0 | 0.04 Other | | 0.3322 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 257 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481582 -2220.1935 -2220.1935 -5927.8863 1331.6431 -1408.7364 -17706.566 -2220.1935 0 481600 -2220.282 -2220.282 -487.50359 -612.2606 -681.51395 -168.73622 -2220.282 0 481700 -2220.2974 -2220.2974 -75.738363 -148.34095 -120.37087 41.496729 -2220.2974 0 481800 -2220.2977 -2220.2977 5.2592183 -12.701219 -13.945313 42.424187 -2220.2977 0 481900 -2220.2977 -2220.2977 -1.0560546 -1.7727425 -1.3822076 -0.013213636 -2220.2977 0 482000 -2220.2977 -2220.2977 -0.14365324 -0.065097637 -0.047525675 -0.3183364 -2220.2977 0 482100 -2220.2977 -2220.2977 -0.017636505 0.1741511 -0.13048816 -0.096572452 -2220.2977 0 482200 -2220.2977 -2220.2977 0.0053721522 0.014869498 0.050264469 -0.049017511 -2220.2977 0 482268 -2220.2977 -2220.2977 -0.00099191268 0.00010720062 -0.0011645449 -0.0019183938 -2220.2977 0 Loop time of 1.35996 on 1 procs for 686 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 = -2220.19347199 -2220.2976699 -2220.2976699 Force two-norm initial, final = 17.685 2.39273e-06 Force max component initial, final = 16.8156 1.82199e-06 Final line search alpha, max atom move = 1 1.82199e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94807 | 0.94807 | 0.94807 | 0.0 | 69.71 Neigh | 0.22927 | 0.22927 | 0.22927 | 0.0 | 16.86 Comm | 0.055907 | 0.055907 | 0.055907 | 0.0 | 4.11 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.06 Other | | 0.1257 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 214 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482268 -2221.263 -2221.263 -5041.4378 964.38081 -1175.7908 -14912.903 -2221.263 0 482300 -2221.3313 -2221.3313 2172.1599 4055.4757 405.04866 2055.9553 -2221.3313 0 482400 -2221.3374 -2221.3374 130.19428 131.71917 253.99712 4.866557 -2221.3374 0 482500 -2221.3374 -2221.3374 -14.641161 -51.626519 26.470326 -18.76729 -2221.3374 0 482600 -2221.3374 -2221.3374 -33.825035 -29.425355 -19.35103 -52.69872 -2221.3374 0 482700 -2221.3375 -2221.3375 -0.30937043 -1.0048096 -0.74858415 0.82528245 -2221.3375 0 482800 -2221.3375 -2221.3375 0.23505853 0.52230332 0.23034084 -0.047468564 -2221.3375 0 482900 -2221.3375 -2221.3375 0.0041175666 -0.011557407 -0.012645534 0.036555641 -2221.3375 0 482940 -2221.3375 -2221.3375 0.0037097867 -0.00079054215 0.005737904 0.0061819983 -2221.3375 0 Loop time of 1.50611 on 1 procs for 672 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 = -2221.26299068 -2221.33745242 -2221.33745242 Force two-norm initial, final = 14.897 1.5478e-05 Force max component initial, final = 14.1567 5.86894e-06 Final line search alpha, max atom move = 1 5.86894e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99289 | 0.99289 | 0.99289 | 0.0 | 65.92 Neigh | 0.32878 | 0.32878 | 0.32878 | 0.0 | 21.83 Comm | 0.060603 | 0.060603 | 0.060603 | 0.0 | 4.02 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.05 Other | | 0.1229 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 280 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482940 -2221.9663 -2221.9663 -3287.2811 523.74667 -732.20588 -9653.3841 -2221.9663 0 483000 -2221.9966 -2221.9966 38.464836 7.47678 27.903071 80.014655 -2221.9966 0 483100 -2221.9976 -2221.9976 -4.5595248 -10.119542 -2.4725561 -1.0864763 -2221.9976 0 483200 -2221.9977 -2221.9977 4.5296933 2.9922725 5.7679176 4.8288899 -2221.9977 0 483300 -2221.9977 -2221.9977 -2.2521792 -1.7323706 -0.18518893 -4.838978 -2221.9977 0 483400 -2221.9977 -2221.9977 0.30871661 0.44456969 1.0786735 -0.59709336 -2221.9977 0 483500 -2221.9977 -2221.9977 0.035918536 -0.10184987 0.05806713 0.15153835 -2221.9977 0 483600 -2221.9977 -2221.9977 -0.081421625 -0.058845205 -0.078315494 -0.10710418 -2221.9977 0 483614 -2221.9977 -2221.9977 0.16734541 0.099364527 0.16909811 0.23357359 -2221.9977 0 Loop time of 1.33801 on 1 procs for 674 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 = -2221.96634995 -2221.99768769 -2221.99768769 Force two-norm initial, final = 9.64772 0.000296606 Force max component initial, final = 9.16085 0.000221668 Final line search alpha, max atom move = 1 0.000221668 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93859 | 0.93859 | 0.93859 | 0.0 | 70.15 Neigh | 0.21891 | 0.21891 | 0.21891 | 0.0 | 16.36 Comm | 0.054315 | 0.054315 | 0.054315 | 0.0 | 4.06 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.06 Other | | 0.1252 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59838 ave 59838 max 59838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59838 Ave neighs/atom = 515.845 Neighbor list builds = 184 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483614 -2222.1214 -2222.1214 -632.08452 -19.320999 -8.0231661 -1868.9094 -2222.1214 0 483700 -2222.1243 -2222.1243 -17.484445 -45.136481 -22.421709 15.104854 -2222.1243 0 483800 -2222.1243 -2222.1243 -54.198779 5.1629036 -87.86526 -79.893981 -2222.1243 0 483900 -2222.1244 -2222.1244 1.0185595 14.819089 -25.407312 13.643901 -2222.1244 0 484000 -2222.1244 -2222.1244 0.1794145 -7.0879388 11.31235 -3.6861673 -2222.1244 0 484100 -2222.1244 -2222.1244 1.1819572 2.9360222 -1.2934982 1.9033474 -2222.1244 0 484200 -2222.1244 -2222.1244 0.11455526 0.34867021 -0.38582859 0.38082417 -2222.1244 0 484300 -2222.1244 -2222.1244 0.044890447 0.10720283 -0.16433141 0.19179992 -2222.1244 0 484400 -2222.1244 -2222.1244 0.095508389 0.1579911 -0.11966934 0.24820341 -2222.1244 0 484500 -2222.1244 -2222.1244 0.0014699264 -0.0019938193 0.0041663116 0.0022372868 -2222.1244 0 484553 -2222.1244 -2222.1244 -0.0027247887 -0.0016631234 -0.0027026552 -0.0038085876 -2222.1244 0 Loop time of 1.96749 on 1 procs for 939 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 = -2222.12139582 -2222.12437228 -2222.12437228 Force two-norm initial, final = 1.99531 6.67498e-06 Force max component initial, final = 1.77319 3.61357e-06 Final line search alpha, max atom move = 1 3.61357e-06 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.337 | 1.337 | 1.337 | 0.0 | 67.96 Neigh | 0.35088 | 0.35088 | 0.35088 | 0.0 | 17.83 Comm | 0.10309 | 0.10309 | 0.10309 | 0.0 | 5.24 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.06 Other | | 0.1751 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59850 ave 59850 max 59850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59850 Ave neighs/atom = 515.948 Neighbor list builds = 266 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484553 -2221.6726 -2221.6726 2289.4413 -700.39923 801.01732 6767.7058 -2221.6726 0 484600 -2221.6871 -2221.6871 -251.4668 -548.46576 285.65639 -491.59104 -2221.6871 0 484700 -2221.6879 -2221.6879 -53.179796 -24.295914 -28.530441 -106.71303 -2221.6879 0 484800 -2221.6879 -2221.6879 -5.4578517 -11.746031 -5.7611103 1.1335866 -2221.6879 0 484900 -2221.6879 -2221.6879 9.6765689 15.194696 3.7749235 10.060087 -2221.6879 0 485000 -2221.6879 -2221.6879 0.36571864 -0.17315205 1.1109618 0.15934616 -2221.6879 0 485100 -2221.6879 -2221.6879 0.0022211246 -0.3871323 0.65936058 -0.2655649 -2221.6879 0 485200 -2221.6879 -2221.6879 0.20264352 0.31533671 0.05120535 0.24138848 -2221.6879 0 485300 -2221.6879 -2221.6879 0.039682716 0.14412944 -0.60819625 0.58311497 -2221.6879 0 485400 -2221.6879 -2221.6879 0.0081330067 -0.0042293124 0.043620133 -0.014991801 -2221.6879 0 485500 -2221.6879 -2221.6879 -0.0044324942 -0.0064231074 -0.00062495193 -0.0062494234 -2221.6879 0 485600 -2221.6879 -2221.6879 0.00017962983 -0.0008126112 0.0003966039 0.00095489678 -2221.6879 0 485700 -2221.6879 -2221.6879 8.1265767e-07 5.7613623e-07 1.1630008e-06 6.98836e-07 -2221.6879 0 485770 -2221.6879 -2221.6879 3.0313158e-08 6.919346e-08 7.7998855e-09 1.3946127e-08 -2221.6879 0 Loop time of 2.33485 on 1 procs for 1217 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 = -2221.67262245 -2221.68793056 -2221.68793056 Force two-norm initial, final = 6.84661 1.06461e-10 Force max component initial, final = 6.42085 6.56607e-11 Final line search alpha, max atom move = 1 6.56607e-11 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8309 | 1.8309 | 1.8309 | 0.0 | 78.42 Neigh | 0.17243 | 0.17243 | 0.17243 | 0.0 | 7.39 Comm | 0.080458 | 0.080458 | 0.080458 | 0.0 | 3.45 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.01 Modify | 0.0014703 | 0.0014703 | 0.0014703 | 0.0 | 0.06 Other | | 0.2492 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59855 ave 59855 max 59855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59855 Ave neighs/atom = 515.991 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 : 485770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485770 -2220.7433 -2220.7433 4925.1444 -1182.6894 1506.6943 14451.428 -2220.7433 0 485800 -2220.7978 -2220.7978 204.55031 -35.602065 845.10374 -195.85074 -2220.7978 0 485900 -2220.8026 -2220.8026 39.293958 7.015087 66.48369 44.383096 -2220.8026 0 486000 -2220.8027 -2220.8027 9.3580624 10.709368 3.1751587 14.189661 -2220.8027 0 486100 -2220.8027 -2220.8027 -8.2164156 -3.0140989 -3.7748043 -17.860344 -2220.8027 0 486200 -2220.8027 -2220.8027 -0.35843748 -0.54074537 -1.8557613 1.3211943 -2220.8027 0 486300 -2220.8027 -2220.8027 -0.018393313 -0.048364176 0.61311222 -0.61992798 -2220.8027 0 486400 -2220.8027 -2220.8027 0.28797622 0.36236047 -0.30866944 0.81023761 -2220.8027 0 486500 -2220.8027 -2220.8027 -0.087489256 -0.046013273 -0.12073263 -0.095721865 -2220.8027 0 486600 -2220.8027 -2220.8027 -0.005968695 0.038857776 -0.049244029 -0.0075198322 -2220.8027 0 486683 -2220.8027 -2220.8027 0.00022384502 -0.0001488593 0.00055644383 0.00026395052 -2220.8027 0 Loop time of 2.22823 on 1 procs for 913 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 = -2220.74332662 -2220.80271919 -2220.80271919 Force two-norm initial, final = 14.4873 8.18373e-07 Force max component initial, final = 13.7126 5.28108e-07 Final line search alpha, max atom move = 1 5.28108e-07 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5138 | 1.5138 | 1.5138 | 0.0 | 67.94 Neigh | 0.39316 | 0.39316 | 0.39316 | 0.0 | 17.64 Comm | 0.10015 | 0.10015 | 0.10015 | 0.0 | 4.49 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.05 Other | | 0.2199 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 226 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 : 486683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486683 -2219.5552 -2219.5552 6475.4423 -1679.8663 1880.3382 19225.855 -2219.5552 0 486700 -2219.6429 -2219.6429 -956.4448 -567.19012 -1170.4426 -1131.7016 -2219.6429 0 486800 -2219.6556 -2219.6556 -53.825194 -67.459106 -65.443943 -28.572534 -2219.6556 0 486900 -2219.656 -2219.656 -7.8010631 -15.935755 6.8831543 -14.350589 -2219.656 0 487000 -2219.656 -2219.656 0.88855165 6.6800271 -0.079542891 -3.9348293 -2219.656 0 487100 -2219.656 -2219.656 -0.058916115 1.7939446 -0.80573246 -1.1649605 -2219.656 0 487132 -2219.656 -2219.656 -0.68401469 -0.5945085 -0.75648474 -0.70105081 -2219.656 0 Loop time of 0.925435 on 1 procs for 449 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 = -2219.55522976 -2219.65601615 -2219.65601615 Force two-norm initial, final = 19.2624 0.00119863 Force max component initial, final = 18.248 0.000718224 Final line search alpha, max atom move = 1 0.000718224 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56959 | 0.56959 | 0.56959 | 0.0 | 61.55 Neigh | 0.24391 | 0.24391 | 0.24391 | 0.0 | 26.36 Comm | 0.039021 | 0.039021 | 0.039021 | 0.0 | 4.22 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.05 Other | | 0.07234 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59814 ave 59814 max 59814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59814 Ave neighs/atom = 515.638 Neighbor list builds = 213 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 : 487132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487132 -2218.3042 -2218.3042 7099.0463 -1953.2275 2015.6123 21234.754 -2218.3042 0 487200 -2218.4208 -2218.4208 58.702215 -256.84989 -465.57376 898.53029 -2218.4208 0 487300 -2218.4231 -2218.4231 -27.959664 5.1050073 20.954501 -109.9385 -2218.4231 0 487400 -2218.4232 -2218.4232 77.092744 92.359562 47.865918 91.052752 -2218.4232 0 487500 -2218.4232 -2218.4232 29.088597 28.267878 42.533986 16.463926 -2218.4232 0 487600 -2218.4232 -2218.4232 -0.4365668 0.60879346 0.8749148 -2.7934087 -2218.4232 0 487700 -2218.4232 -2218.4232 -0.64417953 -0.50461689 -0.076792472 -1.3511292 -2218.4232 0 487800 -2218.4232 -2218.4232 0.42391633 1.2315353 -0.61112048 0.65133421 -2218.4232 0 487900 -2218.4232 -2218.4232 0.038516747 0.050235447 0.071330558 -0.0060157641 -2218.4232 0 488000 -2218.4232 -2218.4232 0.00033506016 -0.0055329662 0.00036562983 0.0061725169 -2218.4232 0 488100 -2218.4232 -2218.4232 2.1599788e-05 0.0021278017 0.0029702021 -0.0050332044 -2218.4232 0 488200 -2218.4232 -2218.4232 2.5455836e-07 -2.6560871e-07 1.2093179e-06 -1.8003409e-07 -2218.4232 0 488237 -2218.4232 -2218.4232 -1.8673789e-05 -1.2989228e-05 -6.4718666e-06 -3.6560273e-05 -2218.4232 0 Loop time of 2.03113 on 1 procs for 1105 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 = -2218.30420539 -2218.42315989 -2218.42315989 Force two-norm initial, final = 21.2628 3.74406e-08 Force max component initial, final = 20.1622 3.47116e-08 Final line search alpha, max atom move = 1 3.47116e-08 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5365 | 1.5365 | 1.5365 | 0.0 | 75.65 Neigh | 0.24776 | 0.24776 | 0.24776 | 0.0 | 12.20 Comm | 0.074872 | 0.074872 | 0.074872 | 0.0 | 3.69 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.06 Other | | 0.1706 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59814 ave 59814 max 59814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59814 Ave neighs/atom = 515.638 Neighbor list builds = 241 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 : 488237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488237 -2217.7136 -2217.7136 3776.142 840.23152 -805.50278 11293.697 -2217.7136 0 488300 -2217.7477 -2217.7477 -759.40277 -810.94017 -1641.2263 173.9582 -2217.7477 0 488400 -2217.7486 -2217.7486 -0.045791872 62.051313 0.67426823 -62.862957 -2217.7486 0 488500 -2217.7487 -2217.7487 20.788391 71.495888 41.330817 -50.461531 -2217.7487 0 488600 -2217.7487 -2217.7487 -6.8191425 -5.3072707 -13.400033 -1.750124 -2217.7487 0 488700 -2217.7487 -2217.7487 -3.5642576 -4.1680509 -1.7426104 -4.7821115 -2217.7487 0 488800 -2217.7487 -2217.7487 -0.53490615 -0.20825597 -0.81544355 -0.58101891 -2217.7487 0 488900 -2217.7487 -2217.7487 0.030909967 0.041746897 0.030404766 0.020578238 -2217.7487 0 489000 -2217.7487 -2217.7487 -0.0071740699 -0.010069532 0.017132597 -0.028585274 -2217.7487 0 489100 -2217.7487 -2217.7487 -0.0019001471 -0.0011434029 -0.0032328639 -0.0013241744 -2217.7487 0 489125 -2217.7487 -2217.7487 0.00084554615 0.0017654688 0.00050068504 0.0002704846 -2217.7487 0 Loop time of 1.71902 on 1 procs for 888 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 = -2217.71356856 -2217.74868051 -2217.74868051 Force two-norm initial, final = 11.2703 1.9382e-06 Force max component initial, final = 10.7278 1.67738e-06 Final line search alpha, max atom move = 1 1.67738e-06 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2192 | 1.2192 | 1.2192 | 0.0 | 70.93 Neigh | 0.27089 | 0.27089 | 0.27089 | 0.0 | 15.76 Comm | 0.067105 | 0.067105 | 0.067105 | 0.0 | 3.90 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.06 Other | | 0.1606 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 256 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489125 -2216.4117 -2216.4117 7144.4895 -1838.6368 1583.2913 21688.814 -2216.4117 0 489200 -2216.5306 -2216.5306 16.381331 311.10876 -346.86255 84.897785 -2216.5306 0 489300 -2216.5323 -2216.5323 -3.6022476 -1.6220242 68.97762 -78.162339 -2216.5323 0 489400 -2216.5324 -2216.5324 -0.54384321 -2.3527774 -6.4847872 7.206035 -2216.5324 0 489500 -2216.5324 -2216.5324 3.4647481 4.8545384 2.7441645 2.7955413 -2216.5324 0 489600 -2216.5324 -2216.5324 -0.27759698 0.34370619 -0.30685665 -0.86964049 -2216.5324 0 489700 -2216.5324 -2216.5324 -0.06259748 -0.120245 0.12093344 -0.18848087 -2216.5324 0 489800 -2216.5324 -2216.5324 0.12968325 0.060259374 0.18800021 0.14079016 -2216.5324 0 489844 -2216.5324 -2216.5324 0.0284321 0.27954114 -0.35727608 0.16303124 -2216.5324 0 Loop time of 1.41432 on 1 procs for 719 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 = -2216.41169008 -2216.53240925 -2216.53240925 Force two-norm initial, final = 21.6502 0.000463335 Force max component initial, final = 20.6069 0.000339582 Final line search alpha, max atom move = 1 0.000339582 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97505 | 0.97505 | 0.97505 | 0.0 | 68.94 Neigh | 0.26078 | 0.26078 | 0.26078 | 0.0 | 18.44 Comm | 0.05313 | 0.05313 | 0.05313 | 0.0 | 3.76 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.05 Other | | 0.1245 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59822 ave 59822 max 59822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59822 Ave neighs/atom = 515.707 Neighbor list builds = 235 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489844 -2215.3504 -2215.3504 6485.7637 -1690.6527 1406.5708 19741.373 -2215.3504 0 489900 -2215.4467 -2215.4467 73.719887 334.54273 -104.55256 -8.8305087 -2215.4467 0 490000 -2215.4491 -2215.4491 23.288621 5.3084973 -4.3816986 68.939063 -2215.4491 0 490100 -2215.4491 -2215.4491 37.64426 19.668161 33.958099 59.306519 -2215.4491 0 490200 -2215.4491 -2215.4491 1.3973411 2.8800518 2.3288644 -1.0168931 -2215.4491 0 490300 -2215.4491 -2215.4491 -0.043062867 0.34058274 -0.33756402 -0.13220732 -2215.4491 0 490400 -2215.4491 -2215.4491 0.10575552 0.54598515 -0.36193169 0.13321309 -2215.4491 0 490407 -2215.4491 -2215.4491 1.0079956 1.2431992 1.3906172 0.39017034 -2215.4491 0 Loop time of 1.11794 on 1 procs for 563 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 = -2215.35043937 -2215.44912678 -2215.44912678 Force two-norm initial, final = 19.6841 0.0018841 Force max component initial, final = 18.7648 0.0013223 Final line search alpha, max atom move = 1 0.0013223 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74926 | 0.74926 | 0.74926 | 0.0 | 67.02 Neigh | 0.1924 | 0.1924 | 0.1924 | 0.0 | 17.21 Comm | 0.057408 | 0.057408 | 0.057408 | 0.0 | 5.14 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.05 Other | | 0.1181 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 Neighbor list builds = 173 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490407 -2214.4555 -2214.4555 5474.2005 -1646.7852 1201.9391 16867.448 -2214.4555 0 490500 -2214.5275 -2214.5275 -276.31355 -399.03506 -114.58542 -315.32018 -2214.5275 0 490600 -2214.5282 -2214.5282 -19.521854 -22.687771 -36.10888 0.2310881 -2214.5282 0 490700 -2214.5282 -2214.5282 -5.8549873 -1.8773527 -0.6436047 -15.044005 -2214.5282 0 490800 -2214.5282 -2214.5282 -0.62476928 -0.27740512 -0.77870836 -0.81819437 -2214.5282 0 490900 -2214.5282 -2214.5282 -0.27486862 -0.22611857 -0.25763137 -0.34085591 -2214.5282 0 491000 -2214.5282 -2214.5282 -0.054668848 0.05562697 -0.07142618 -0.14820733 -2214.5282 0 491013 -2214.5282 -2214.5282 0.03718752 0.074666519 -0.023113687 0.060009729 -2214.5282 0 Loop time of 1.27347 on 1 procs for 606 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 = -2214.45547559 -2214.52817388 -2214.52817388 Force two-norm initial, final = 16.833 0.000102652 Force max component initial, final = 16.0396 7.10311e-05 Final line search alpha, max atom move = 1 7.10311e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88151 | 0.88151 | 0.88151 | 0.0 | 69.22 Neigh | 0.23701 | 0.23701 | 0.23701 | 0.0 | 18.61 Comm | 0.045544 | 0.045544 | 0.045544 | 0.0 | 3.58 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.05 Other | | 0.1086 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59796 ave 59796 max 59796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59796 Ave neighs/atom = 515.483 Neighbor list builds = 200 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491013 -2213.7314 -2213.7314 4412.2342 -1409.6225 945.03994 13701.285 -2213.7314 0 491100 -2213.7798 -2213.7798 46.4785 163.22421 30.869501 -54.658214 -2213.7798 0 491200 -2213.7802 -2213.7802 18.842277 -73.997633 116.62315 13.901317 -2213.7802 0 491300 -2213.7802 -2213.7802 1.4762452 -0.17954397 4.8477097 -0.23942997 -2213.7802 0 491400 -2213.7802 -2213.7802 50.797691 53.742632 51.994794 46.655645 -2213.7802 0 491500 -2213.7802 -2213.7802 0.070169962 -1.0563471 0.34303988 0.92381712 -2213.7802 0 491600 -2213.7802 -2213.7802 0.15932398 0.35466259 0.02709398 0.096215382 -2213.7802 0 491657 -2213.7802 -2213.7802 -0.14149512 -0.07299312 -0.28604009 -0.065452142 -2213.7802 0 Loop time of 1.76128 on 1 procs for 644 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 = -2213.73138007 -2213.78023034 -2213.78023034 Force two-norm initial, final = 13.6778 0.000313628 Force max component initial, final = 13.0335 0.000272172 Final line search alpha, max atom move = 1 0.000272172 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1673 | 1.1673 | 1.1673 | 0.0 | 66.28 Neigh | 0.32624 | 0.32624 | 0.32624 | 0.0 | 18.52 Comm | 0.092624 | 0.092624 | 0.092624 | 0.0 | 5.26 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.04 Other | | 0.1741 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 208 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491657 -2213.1785 -2213.1785 3343.8239 -1157.0562 706.18232 10482.346 -2213.1785 0 491700 -2213.2058 -2213.2058 146.94537 288.24274 164.8683 -12.274941 -2213.2058 0 491800 -2213.2074 -2213.2074 -125.1191 -342.81011 69.742023 -102.28921 -2213.2074 0 491900 -2213.2075 -2213.2075 17.77089 -19.351472 55.797549 16.866594 -2213.2075 0 492000 -2213.2075 -2213.2075 8.0169308 4.8115204 -0.81342093 20.052693 -2213.2075 0 492100 -2213.2075 -2213.2075 -2.6303697 -3.3954773 -2.0770358 -2.418596 -2213.2075 0 492161 -2213.2075 -2213.2075 0.013994437 -0.41856015 0.10397889 0.35656457 -2213.2075 0 Loop time of 1.0725 on 1 procs for 504 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 = -2213.17852433 -2213.2074996 -2213.2074996 Force two-norm initial, final = 10.47 0.000534887 Force max component initial, final = 9.97442 0.000398381 Final line search alpha, max atom move = 1 0.000398381 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69796 | 0.69796 | 0.69796 | 0.0 | 65.08 Neigh | 0.23622 | 0.23622 | 0.23622 | 0.0 | 22.03 Comm | 0.044739 | 0.044739 | 0.044739 | 0.0 | 4.17 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.06 Other | | 0.09285 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 194 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492161 -2212.7939 -2212.7939 2319.8207 -869.26123 508.46022 7320.263 -2212.7939 0 492200 -2212.8072 -2212.8072 -52.220434 -157.79424 71.573976 -70.441039 -2212.8072 0 492300 -2212.8082 -2212.8082 160.86122 148.21154 281.56135 52.810783 -2212.8082 0 492400 -2212.8082 -2212.8082 29.146817 0.36753305 -25.949266 113.02219 -2212.8082 0 492500 -2212.8082 -2212.8082 0.083746184 2.1738895 -2.0187651 0.096114202 -2212.8082 0 492600 -2212.8082 -2212.8082 -1.3862393 -3.0216767 -4.4574649 3.3204237 -2212.8082 0 492700 -2212.8082 -2212.8082 0.03087039 0.096520932 -0.020986102 0.017076342 -2212.8082 0 492800 -2212.8082 -2212.8082 -0.0030342572 -0.00050984183 -0.0067895989 -0.0018033309 -2212.8082 0 492877 -2212.8082 -2212.8082 0.00081398376 0.0013410786 0.00026153296 0.00083933975 -2212.8082 0 Loop time of 1.45799 on 1 procs for 716 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 = -2212.79386452 -2212.80818673 -2212.80818673 Force two-norm initial, final = 7.31686 1.56115e-06 Force max component initial, final = 6.96717 1.27662e-06 Final line search alpha, max atom move = 1 1.27662e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0241 | 1.0241 | 1.0241 | 0.0 | 70.24 Neigh | 0.23716 | 0.23716 | 0.23716 | 0.0 | 16.27 Comm | 0.058815 | 0.058815 | 0.058815 | 0.0 | 4.03 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.06 Other | | 0.1369 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 200 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492877 -2212.5751 -2212.5751 1359.0788 -424.74796 301.95805 4200.0263 -2212.5751 0 492900 -2212.5794 -2212.5794 -71.608018 -61.960342 -46.051497 -106.81221 -2212.5794 0 493000 -2212.5799 -2212.5799 -227.99166 -238.95598 -184.81529 -260.20369 -2212.5799 0 493100 -2212.58 -2212.58 -22.058043 -49.390406 -6.2543605 -10.529362 -2212.58 0 493200 -2212.58 -2212.58 -0.2125408 -0.23375497 -0.17519759 -0.22866985 -2212.58 0 493300 -2212.58 -2212.58 -0.005667901 -0.016192483 0.015936633 -0.016747854 -2212.58 0 493400 -2212.58 -2212.58 -0.001439529 0.00021102193 -0.003862872 -0.00066673694 -2212.58 0 493500 -2212.58 -2212.58 0.00015692207 0.00021173992 0.00018533658 7.368972e-05 -2212.58 0 493600 -2212.58 -2212.58 5.3114067e-07 5.5235986e-07 7.1347898e-07 3.2758316e-07 -2212.58 0 493609 -2212.58 -2212.58 -2.4261937e-07 -6.8220123e-08 -2.6134339e-07 -3.9829458e-07 -2212.58 0 Loop time of 1.32869 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.5750735 -2212.57995403 -2212.57995403 Force two-norm initial, final = 4.19311 6.26163e-10 Force max component initial, final = 3.9981 3.79146e-10 Final line search alpha, max atom move = 1 3.79146e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99814 | 0.99814 | 0.99814 | 0.0 | 75.12 Neigh | 0.14946 | 0.14946 | 0.14946 | 0.0 | 11.25 Comm | 0.051783 | 0.051783 | 0.051783 | 0.0 | 3.90 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.06 Other | | 0.1283 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 132 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493609 -2212.5205 -2212.5205 350.60805 -90.843996 86.587548 1056.0806 -2212.5205 0 493700 -2212.5211 -2212.5211 -7.2935653 -12.889383 -12.229299 3.2379851 -2212.5211 0 493800 -2212.5211 -2212.5211 3.886161 -4.0776159 9.7526468 5.9834522 -2212.5211 0 493900 -2212.5211 -2212.5211 -4.5098835 0.27752332 -5.440641 -8.3665329 -2212.5211 0 494000 -2212.5211 -2212.5211 -1.3787788 -0.81720924 -1.3600853 -1.9590418 -2212.5211 0 494100 -2212.5211 -2212.5211 0.54302995 0.4513379 0.76537599 0.41237596 -2212.5211 0 494200 -2212.5211 -2212.5211 -0.23234073 -0.19387865 -0.27735438 -0.22578916 -2212.5211 0 494300 -2212.5211 -2212.5211 -0.0074800655 0.0041232224 0.0030408678 -0.029604287 -2212.5211 0 494400 -2212.5211 -2212.5211 -0.0098325263 -0.010821487 -0.0095897869 -0.0090863051 -2212.5211 0 494401 -2212.5211 -2212.5211 0.00038902102 -0.011519641 0.0082205038 0.0044662 -2212.5211 0 Loop time of 1.69108 on 1 procs for 792 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 = -2212.52054925 -2212.52106847 -2212.52106847 Force two-norm initial, final = 1.08012 1.44296e-05 Force max component initial, final = 1.0054 1.09672e-05 Final line search alpha, max atom move = 1 1.09672e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2429 | 1.2429 | 1.2429 | 0.0 | 73.50 Neigh | 0.18289 | 0.18289 | 0.18289 | 0.0 | 10.81 Comm | 0.083786 | 0.083786 | 0.083786 | 0.0 | 4.95 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.05 Other | | 0.1804 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 494401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494401 -2212.6298 -2212.6298 -603.01413 242.88133 -115.86859 -1936.0551 -2212.6298 0 494500 -2212.6309 -2212.6309 -209.02697 -162.41657 -140.44362 -324.22072 -2212.6309 0 494600 -2212.631 -2212.631 -0.89677747 -3.1673607 -2.5867639 3.0637922 -2212.631 0 494700 -2212.631 -2212.631 -0.40724015 3.7357555 0.72242251 -5.6798984 -2212.631 0 494800 -2212.631 -2212.631 -0.45362396 -1.1647172 -0.56243169 0.36627704 -2212.631 0 494900 -2212.631 -2212.631 -0.0034061056 0.37376108 -0.38058521 -0.0033941818 -2212.631 0 495000 -2212.631 -2212.631 0.19092114 0.085688369 0.32896421 0.15811085 -2212.631 0 495100 -2212.631 -2212.631 -0.028964957 0.093293539 0.10501284 -0.28520125 -2212.631 0 495200 -2212.631 -2212.631 0.043936777 0.024875325 0.080581703 0.026353302 -2212.631 0 495201 -2212.631 -2212.631 -0.010941348 -0.018480338 0.0066688111 -0.021012518 -2212.631 0 Loop time of 1.77726 on 1 procs for 800 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 = -2212.62975142 -2212.63096658 -2212.63096658 Force two-norm initial, final = 1.94578 3.46573e-05 Force max component initial, final = 1.8432 2.00048e-05 Final line search alpha, max atom move = 1 2.00048e-05 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3504 | 1.3504 | 1.3504 | 0.0 | 75.98 Neigh | 0.19211 | 0.19211 | 0.19211 | 0.0 | 10.81 Comm | 0.068933 | 0.068933 | 0.068933 | 0.0 | 3.88 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.05 Other | | 0.1648 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 146 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495201 -2212.9034 -2212.9034 -1513.8248 597.49205 -322.42633 -4816.5401 -2212.9034 0 495300 -2212.9101 -2212.9101 49.722595 43.603495 30.313687 75.250602 -2212.9101 0 495400 -2212.9102 -2212.9102 11.267322 -9.7750031 -2.9197329 46.496701 -2212.9102 0 495500 -2212.9102 -2212.9102 -5.0482498 -10.118569 0.79797402 -5.8241546 -2212.9102 0 495600 -2212.9102 -2212.9102 0.21140196 6.3221565 4.7543733 -10.442324 -2212.9102 0 495700 -2212.9102 -2212.9102 0.059776095 0.1949789 0.16577769 -0.1814283 -2212.9102 0 495800 -2212.9102 -2212.9102 0.087796322 0.097255384 -0.0091405429 0.17527412 -2212.9102 0 495900 -2212.9102 -2212.9102 0.015126304 -0.060348779 0.078629649 0.027098043 -2212.9102 0 496000 -2212.9102 -2212.9102 0.00026782061 -0.0033197876 -0.00091750555 0.005040755 -2212.9102 0 496100 -2212.9102 -2212.9102 5.1190587e-06 -1.7110331e-06 9.0121952e-06 8.0560139e-06 -2212.9102 0 496157 -2212.9102 -2212.9102 -5.4523304e-07 3.7284773e-07 -7.8414844e-07 -1.2243984e-06 -2212.9102 0 Loop time of 2.04416 on 1 procs for 956 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 = -2212.90339001 -2212.91018577 -2212.91018577 Force two-norm initial, final = 4.81925 1.433e-09 Force max component initial, final = 4.58533 1.16562e-09 Final line search alpha, max atom move = 1 1.16562e-09 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4289 | 1.4289 | 1.4289 | 0.0 | 69.90 Neigh | 0.35228 | 0.35228 | 0.35228 | 0.0 | 17.23 Comm | 0.064689 | 0.064689 | 0.064689 | 0.0 | 3.16 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.05 Other | | 0.1971 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 206 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496157 -2213.3433 -2213.3433 -2468.4361 834.31737 -546.13638 -7693.4894 -2213.3433 0 496200 -2213.3592 -2213.3592 -71.259731 -19.388158 -40.128232 -154.2628 -2213.3592 0 496300 -2213.3605 -2213.3605 65.686932 94.267706 63.147962 39.645129 -2213.3605 0 496400 -2213.3605 -2213.3605 -8.9048681 8.2305319 -0.025570846 -34.919565 -2213.3605 0 496500 -2213.3605 -2213.3605 -0.10133036 0.40607742 0.62958868 -1.3396572 -2213.3605 0 496600 -2213.3605 -2213.3605 1.2257224 1.7050344 0.90114977 1.070983 -2213.3605 0 496700 -2213.3605 -2213.3605 0.010975205 -0.14335929 0.27907721 -0.10279231 -2213.3605 0 496800 -2213.3605 -2213.3605 -0.0088693768 0.47053071 -0.59316008 0.096021243 -2213.3605 0 496900 -2213.3605 -2213.3605 0.0021812117 0.015574652 0.016328812 -0.02535983 -2213.3605 0 497000 -2213.3605 -2213.3605 0.022055771 0.026126226 0.020152415 0.01988867 -2213.3605 0 497030 -2213.3605 -2213.3605 -0.0025732438 -0.0029024163 -0.0023334238 -0.0024838915 -2213.3605 0 Loop time of 1.97303 on 1 procs for 873 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 = -2213.34328767 -2213.36051411 -2213.36051411 Force two-norm initial, final = 7.67934 4.26636e-06 Force max component initial, final = 7.32334 2.76221e-06 Final line search alpha, max atom move = 1 2.76221e-06 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5005 | 1.5005 | 1.5005 | 0.0 | 76.05 Neigh | 0.21362 | 0.21362 | 0.21362 | 0.0 | 10.83 Comm | 0.060485 | 0.060485 | 0.060485 | 0.0 | 3.07 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.05 Other | | 0.1972 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59766 ave 59766 max 59766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59766 Ave neighs/atom = 515.224 Neighbor list builds = 182 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497030 -2213.9524 -2213.9524 -3324.252 1083.2108 -684.10295 -10371.864 -2213.9524 0 497100 -2213.9839 -2213.9839 1.0490655 45.147642 -166.94954 124.94909 -2213.9839 0 497200 -2213.9845 -2213.9845 106.25882 56.502653 130.77521 131.4986 -2213.9845 0 497300 -2213.9845 -2213.9845 -11.530825 -3.9296428 -26.586105 -4.0767257 -2213.9845 0 497400 -2213.9845 -2213.9845 -0.017188176 -0.098110986 -0.050918274 0.097464732 -2213.9845 0 497439 -2213.9845 -2213.9845 -0.040891177 -0.051322229 -0.17555592 0.10420461 -2213.9845 0 Loop time of 0.858476 on 1 procs for 409 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 = -2213.95244432 -2213.98447037 -2213.98447037 Force two-norm initial, final = 10.3491 0.000202014 Force max component initial, final = 9.87101 0.00016704 Final line search alpha, max atom move = 1 0.00016704 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55916 | 0.55916 | 0.55916 | 0.0 | 65.13 Neigh | 0.188 | 0.188 | 0.188 | 0.0 | 21.90 Comm | 0.033208 | 0.033208 | 0.033208 | 0.0 | 3.87 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.05 Other | | 0.0776 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 176 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 : 497439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497439 -2214.733 -2214.733 -4242.1187 1222.4743 -921.722 -13027.108 -2214.733 0 497500 -2214.7828 -2214.7828 -1095.7782 -2393.7973 -394.97748 -498.55986 -2214.7828 0 497600 -2214.7841 -2214.7841 -20.959527 -57.394793 13.845615 -19.329402 -2214.7841 0 497700 -2214.7841 -2214.7841 -13.506319 -11.662245 43.061214 -71.917927 -2214.7841 0 497800 -2214.7841 -2214.7841 -2.3376856 -3.9887974 -2.56377 -0.46048951 -2214.7841 0 497900 -2214.7841 -2214.7841 0.17429942 0.181089 0.038316725 0.30349252 -2214.7841 0 497911 -2214.7841 -2214.7841 -0.041455135 -0.10325365 -0.039767139 0.018655383 -2214.7841 0 Loop time of 1.4292 on 1 procs for 472 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 = -2214.73302477 -2214.78408331 -2214.78408331 Force two-norm initial, final = 12.9865 0.000190536 Force max component initial, final = 12.3949 9.82075e-05 Final line search alpha, max atom move = 1 9.82075e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84567 | 0.84567 | 0.84567 | 0.0 | 59.17 Neigh | 0.41357 | 0.41357 | 0.41357 | 0.0 | 28.94 Comm | 0.05959 | 0.05959 | 0.05959 | 0.0 | 4.17 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.04 Other | | 0.1097 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59759 ave 59759 max 59759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59759 Ave neighs/atom = 515.164 Neighbor list builds = 204 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 : 497911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497911 -2215.6817 -2215.6817 -5004.5694 1405.7406 -1055.1344 -15364.314 -2215.6817 0 498000 -2215.7537 -2215.7537 488.38224 571.14286 768.09521 125.90864 -2215.7537 0 498100 -2215.7544 -2215.7544 4.8468573 21.328122 -6.0436651 -0.74388503 -2215.7544 0 498200 -2215.7544 -2215.7544 -6.8187369 -9.8802712 0.080373137 -10.656313 -2215.7544 0 498300 -2215.7544 -2215.7544 2.875049 2.1808177 5.2136027 1.2307267 -2215.7544 0 498400 -2215.7544 -2215.7544 0.22293359 0.69934534 -0.08954513 0.059000576 -2215.7544 0 498500 -2215.7544 -2215.7544 -0.091503114 -1.2999474 -0.9863271 2.0117651 -2215.7544 0 498570 -2215.7544 -2215.7544 -0.011926576 -0.1133455 -0.2662484 0.34381418 -2215.7544 0 Loop time of 2.01595 on 1 procs for 659 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 = -2215.68173826 -2215.7544017 -2215.7544017 Force two-norm initial, final = 15.317 0.00042856 Force max component initial, final = 14.614 0.00032703 Final line search alpha, max atom move = 1 0.00032703 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2812 | 1.2812 | 1.2812 | 0.0 | 63.56 Neigh | 0.52822 | 0.52822 | 0.52822 | 0.0 | 26.20 Comm | 0.070588 | 0.070588 | 0.070588 | 0.0 | 3.50 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.04 Other | | 0.135 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 Neighbor list builds = 272 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498570 -2216.7859 -2216.7859 -5668.4032 1489.5882 -1178.2945 -17316.503 -2216.7859 0 498600 -2216.872 -2216.872 -46.719035 -286.73549 -103.63027 250.20866 -2216.872 0 498700 -2216.88 -2216.88 25.147723 111.38465 -33.747361 -2.194119 -2216.88 0 498800 -2216.8801 -2216.8801 -10.66184 2.4018468 -21.259891 -13.127476 -2216.8801 0 498900 -2216.8802 -2216.8802 -1.8432523 -3.3216457 -11.246574 9.0384628 -2216.8802 0 499000 -2216.8802 -2216.8802 8.9825422 13.005762 -1.9525875 15.894452 -2216.8802 0 499100 -2216.8802 -2216.8802 0.73124746 -1.0954817 1.0531358 2.2360882 -2216.8802 0 499200 -2216.8802 -2216.8802 -0.10151867 -0.042158407 -0.15103804 -0.11135956 -2216.8802 0 499300 -2216.8802 -2216.8802 0.0027140055 -0.0081591149 -0.023320579 0.03962171 -2216.8802 0 499304 -2216.8802 -2216.8802 -0.00015259037 -0.00086007625 -0.002135991 0.0025382962 -2216.8802 0 Loop time of 1.68493 on 1 procs for 734 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 = -2216.78586648 -2216.88016093 -2216.88016093 Force two-norm initial, final = 17.2625 4.32508e-06 Force max component initial, final = 16.4647 2.41351e-06 Final line search alpha, max atom move = 1 2.41351e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0641 | 1.0641 | 1.0641 | 0.0 | 63.15 Neigh | 0.40037 | 0.40037 | 0.40037 | 0.0 | 23.76 Comm | 0.063527 | 0.063527 | 0.063527 | 0.0 | 3.77 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0087504 | 0.0087504 | 0.0087504 | 0.0 | 0.52 Other | | 0.148 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 289 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 : 499304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499304 -2218.013 -2218.013 -6125.4343 1489.8213 -1324.8417 -18541.282 -2218.013 0 499400 -2218.1237 -2218.1237 104.88957 95.667617 72.118248 146.88283 -2218.1237 0 499500 -2218.1245 -2218.1245 38.339434 30.59625 18.026497 66.395555 -2218.1245 0 499600 -2218.1245 -2218.1245 11.017314 35.813186 -12.547307 9.7860636 -2218.1245 0 499700 -2218.1245 -2218.1245 -1.9065911 1.073905 -3.817358 -2.9763202 -2218.1245 0 499800 -2218.1245 -2218.1245 -0.0056008032 -0.3911935 -0.16789944 0.54229053 -2218.1245 0 499838 -2218.1245 -2218.1245 -0.14703611 -0.17985568 -0.39904099 0.13778833 -2218.1245 0 Loop time of 1.18894 on 1 procs for 534 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 = -2218.01298917 -2218.12450181 -2218.12450181 Force two-norm initial, final = 18.4954 0.000448529 Force max component initial, final = 17.6219 0.000379108 Final line search alpha, max atom move = 1 0.000379108 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79425 | 0.79425 | 0.79425 | 0.0 | 66.80 Neigh | 0.24995 | 0.24995 | 0.24995 | 0.0 | 21.02 Comm | 0.045834 | 0.045834 | 0.045834 | 0.0 | 3.86 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.05 Other | | 0.09815 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 Neighbor list builds = 189 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499838 -2219.2994 -2219.2994 -6228.3154 1351.0049 -1274.0744 -18761.877 -2219.2994 0 499900 -2219.4117 -2219.4117 -77.256136 32.134973 -41.389877 -222.5135 -2219.4117 0 500000 -2219.4157 -2219.4157 12.214331 48.746113 8.8137485 -20.916868 -2219.4157 0 500100 -2219.4158 -2219.4158 2.4999978 -27.958742 3.542835 31.9159 -2219.4158 0 500200 -2219.4158 -2219.4158 -0.59915704 0.61387774 -5.5340122 3.1226633 -2219.4158 0 500300 -2219.4158 -2219.4158 -30.293328 -22.191647 -22.717042 -45.971295 -2219.4158 0 500400 -2219.4158 -2219.4158 -0.19033971 0.25876738 0.40799145 -1.2377779 -2219.4158 0 500500 -2219.4158 -2219.4158 0.088080346 0.498562 0.73297797 -0.96729893 -2219.4158 0 500530 -2219.4158 -2219.4158 -0.010716231 -0.012632159 0.04541217 -0.064928702 -2219.4158 0 Loop time of 1.44897 on 1 procs for 692 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 = -2219.29942446 -2219.41576802 -2219.41576802 Force two-norm initial, final = 18.7144 7.68337e-05 Force max component initial, final = 17.8236 6.16853e-05 Final line search alpha, max atom move = 1 6.16853e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99911 | 0.99911 | 0.99911 | 0.0 | 68.95 Neigh | 0.26102 | 0.26102 | 0.26102 | 0.0 | 18.01 Comm | 0.058914 | 0.058914 | 0.058914 | 0.0 | 4.07 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.06 Other | | 0.1289 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 222 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500530 -2220.5288 -2220.5288 -5923.178 976.06617 -1180.0566 -17565.544 -2220.5288 0 500600 -2220.6289 -2220.6289 -594.43603 -434.17376 -2.5912733 -1346.5431 -2220.6289 0 500700 -2220.6303 -2220.6303 129.32211 287.44333 53.235003 47.287981 -2220.6303 0 500800 -2220.6304 -2220.6304 -20.611313 -51.065356 4.701971 -15.470556 -2220.6304 0 500900 -2220.6304 -2220.6304 2.0749923 6.1638509 1.3647036 -1.3035777 -2220.6304 0 501000 -2220.6304 -2220.6304 3.0023717 -0.84556516 4.0310769 5.8216035 -2220.6304 0 501100 -2220.6304 -2220.6304 -0.29344983 -1.7432669 4.8009388 -3.9380214 -2220.6304 0 501103 -2220.6304 -2220.6304 0.0085279523 0.28080423 -0.090617369 -0.164603 -2220.6304 0 Loop time of 1.23083 on 1 procs for 573 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 = -2220.52875367 -2220.63038261 -2220.63038261 Force two-norm initial, final = 17.5025 0.000613823 Force max component initial, final = 16.6797 0.000266501 Final line search alpha, max atom move = 1 0.000266501 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79746 | 0.79746 | 0.79746 | 0.0 | 64.79 Neigh | 0.28043 | 0.28043 | 0.28043 | 0.0 | 22.78 Comm | 0.050198 | 0.050198 | 0.050198 | 0.0 | 4.08 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.05 Other | | 0.1019 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 243 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501103 -2221.5292 -2221.5292 -4705.794 557.05994 -862.57849 -13811.864 -2221.5292 0 501200 -2221.5925 -2221.5925 303.1795 -177.00504 -44.279498 1130.823 -2221.5925 0 501300 -2221.5932 -2221.5932 5.7625724 46.026108 30.950571 -59.688962 -2221.5932 0 501400 -2221.5932 -2221.5932 0.17090277 -4.2976387 4.5933391 0.21700787 -2221.5932 0 501500 -2221.5932 -2221.5932 -1.4389652 -2.7665385 -3.6830747 2.1327174 -2221.5932 0 501600 -2221.5932 -2221.5932 -0.42584542 -2.5177406 -0.32542983 1.5656341 -2221.5932 0 501700 -2221.5932 -2221.5932 -0.176478 -0.89991206 0.033590312 0.33688776 -2221.5932 0 501800 -2221.5932 -2221.5932 0.50721071 -0.085766154 1.2038972 0.40350114 -2221.5932 0 501900 -2221.5932 -2221.5932 -0.075314478 -0.079043201 -0.12172656 -0.025173672 -2221.5932 0 502000 -2221.5932 -2221.5932 -0.0039868326 -0.0035742636 -0.004572217 -0.0038140173 -2221.5932 0 502095 -2221.5932 -2221.5932 0.0010752238 0.0027319469 -0.00060905137 0.0011027759 -2221.5932 0 Loop time of 1.9801 on 1 procs for 992 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 = -2221.52924568 -2221.59322395 -2221.59322395 Force two-norm initial, final = 13.7713 2.87839e-06 Force max component initial, final = 13.1101 2.59205e-06 Final line search alpha, max atom move = 1 2.59205e-06 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4253 | 1.4253 | 1.4253 | 0.0 | 71.98 Neigh | 0.29232 | 0.29232 | 0.29232 | 0.0 | 14.76 Comm | 0.078165 | 0.078165 | 0.078165 | 0.0 | 3.95 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.06 Other | | 0.183 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59838 ave 59838 max 59838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59838 Ave neighs/atom = 515.845 Neighbor list builds = 246 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502095 -2222.0951 -2222.0951 -2602.4553 46.223479 -249.47935 -7604.1101 -2222.0951 0 502100 -2222.1082 -2222.1082 -3019.527 -1780.2118 -1858.456 -5419.9132 -2222.1082 0 502200 -2222.1149 -2222.1149 -25.336262 -102.8346 -11.067024 37.892842 -2222.1149 0 502300 -2222.1153 -2222.1153 -10.663399 -7.5623315 -12.30738 -12.120486 -2222.1153 0 502400 -2222.1153 -2222.1153 -7.0830026 -24.844711 9.1109551 -5.5152517 -2222.1153 0 502500 -2222.1153 -2222.1153 0.52461479 0.34370132 0.23397377 0.99616929 -2222.1153 0 502600 -2222.1153 -2222.1153 0.95029005 1.4581789 0.63109859 0.76159261 -2222.1153 0 502700 -2222.1153 -2222.1153 0.76524078 -0.4665337 1.917972 0.84428405 -2222.1153 0 502800 -2222.1153 -2222.1153 -3.5712713 -1.4492407 -3.8162595 -5.4483136 -2222.1153 0 502900 -2222.1153 -2222.1153 -0.014795695 -0.036163068 0.033435497 -0.041659514 -2222.1153 0 503000 -2222.1153 -2222.1153 -0.00039356719 -0.0011951128 -0.00016462977 0.00017904104 -2222.1153 0 503100 -2222.1153 -2222.1153 -2.7697142e-05 -3.6378988e-05 -1.6699187e-05 -3.0013251e-05 -2222.1153 0 503125 -2222.1153 -2222.1153 1.1792945e-06 1.3248573e-06 2.6253375e-06 -4.1231129e-07 -2222.1153 0 Loop time of 2.02873 on 1 procs for 1030 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 = -2222.09508986 -2222.11531295 -2222.11531295 Force two-norm initial, final = 7.59222 5.79141e-09 Force max component initial, final = 7.21557 2.49084e-09 Final line search alpha, max atom move = 1 2.49084e-09 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5269 | 1.5269 | 1.5269 | 0.0 | 75.26 Neigh | 0.23811 | 0.23811 | 0.23811 | 0.0 | 11.74 Comm | 0.076023 | 0.076023 | 0.076023 | 0.0 | 3.75 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.06 Other | | 0.1862 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59850 ave 59850 max 59850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59850 Ave neighs/atom = 515.948 Neighbor list builds = 206 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503125 -2222.0745 -2222.0745 179.3313 -595.99225 537.36852 596.61763 -2222.0745 0 503200 -2222.0763 -2222.0763 -41.225521 -56.32515 7.1183478 -74.469762 -2222.0763 0 503300 -2222.0764 -2222.0764 53.718695 35.932914 74.823622 50.399549 -2222.0764 0 503400 -2222.0764 -2222.0764 -4.2661852 -3.6418389 -10.00484 0.84812334 -2222.0764 0 503500 -2222.0764 -2222.0764 -0.77559768 -0.51028158 -0.85772239 -0.95878906 -2222.0764 0 503600 -2222.0764 -2222.0764 3.7540752 2.7925982 3.7430213 4.7266062 -2222.0764 0 503676 -2222.0764 -2222.0764 -0.01923229 -0.091058414 -0.06106653 0.094428073 -2222.0764 0 Loop time of 1.45308 on 1 procs for 551 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 = -2222.07446421 -2222.07643478 -2222.07643478 Force two-norm initial, final = 1.21493 0.000270837 Force max component initial, final = 0.566042 8.95884e-05 Final line search alpha, max atom move = 1 8.95884e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93147 | 0.93147 | 0.93147 | 0.0 | 64.10 Neigh | 0.3152 | 0.3152 | 0.3152 | 0.0 | 21.69 Comm | 0.087371 | 0.087371 | 0.087371 | 0.0 | 6.01 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.04 Other | | 0.1184 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59848 ave 59848 max 59848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59848 Ave neighs/atom = 515.931 Neighbor list builds = 246 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503676 -2221.4737 -2221.4737 3052.9998 -1225.8273 1292.3001 9092.5265 -2221.4737 0 503700 -2221.4967 -2221.4967 100.27827 112.60344 398.70002 -210.46865 -2221.4967 0 503800 -2221.4995 -2221.4995 -90.503155 -99.863404 -177.07127 5.4252089 -2221.4995 0 503900 -2221.4995 -2221.4995 5.5395685 7.3101821 10.408131 -1.0996074 -2221.4995 0 504000 -2221.4995 -2221.4995 -37.591678 -52.015573 -10.353936 -50.405527 -2221.4995 0 504100 -2221.4995 -2221.4995 2.1494998 -3.1882219 5.6821078 3.9546136 -2221.4995 0 504200 -2221.4995 -2221.4995 0.19260297 0.39325747 -0.14230289 0.32685432 -2221.4995 0 504300 -2221.4995 -2221.4995 -0.0054317783 -0.011505875 0.019645483 -0.024434943 -2221.4995 0 504400 -2221.4995 -2221.4995 0.0088314458 0.011159456 0.013965954 0.0013689276 -2221.4995 0 504500 -2221.4995 -2221.4995 3.6050499e-07 -3.5055986e-07 8.4730404e-06 -7.0409655e-06 -2221.4995 0 504568 -2221.4995 -2221.4995 -7.7218066e-10 -2.9223462e-08 -4.797734e-09 3.1704654e-08 -2221.4995 0 Loop time of 1.83585 on 1 procs for 892 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 = -2221.4737057 -2221.49951607 -2221.49951607 Force two-norm initial, final = 9.22535 5.82649e-11 Force max component initial, final = 8.62665 3.00787e-11 Final line search alpha, max atom move = 1 3.00787e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3031 | 1.3031 | 1.3031 | 0.0 | 70.98 Neigh | 0.27342 | 0.27342 | 0.27342 | 0.0 | 14.89 Comm | 0.096798 | 0.096798 | 0.096798 | 0.0 | 5.27 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.05 Other | | 0.1614 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59871 ave 59871 max 59871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59871 Ave neighs/atom = 516.129 Neighbor list builds = 224 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504568 -2220.4631 -2220.4631 5357.631 -1645.5758 1917.5832 15800.886 -2220.4631 0 504600 -2220.5289 -2220.5289 -1592.0935 -1991.6624 -100.64141 -2683.9768 -2220.5289 0 504700 -2220.5336 -2220.5336 20.694924 -7.1738775 60.751361 8.5072871 -2220.5336 0 504800 -2220.5336 -2220.5336 74.697969 155.85605 -7.7620959 75.999949 -2220.5336 0 504900 -2220.5336 -2220.5336 -3.1432673 -7.9729915 -2.6504061 1.1935957 -2220.5336 0 505000 -2220.5336 -2220.5336 1.1752974 2.7879747 -0.90782183 1.6457392 -2220.5336 0 505100 -2220.5336 -2220.5336 -0.057212484 -0.43912977 0.019374008 0.24811831 -2220.5336 0 505182 -2220.5336 -2220.5336 0.0013566576 -0.0016859094 -0.0050377074 0.010793589 -2220.5336 0 Loop time of 1.21367 on 1 procs for 614 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 = -2220.46309799 -2220.53363299 -2220.53363299 Force two-norm initial, final = 15.9007 3.30931e-05 Force max component initial, final = 14.9939 1.02417e-05 Final line search alpha, max atom move = 1 1.02417e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86131 | 0.86131 | 0.86131 | 0.0 | 70.97 Neigh | 0.20899 | 0.20899 | 0.20899 | 0.0 | 17.22 Comm | 0.045095 | 0.045095 | 0.045095 | 0.0 | 3.72 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.05 Other | | 0.09749 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59843 ave 59843 max 59843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59843 Ave neighs/atom = 515.888 Neighbor list builds = 197 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505182 -2219.2653 -2219.2653 6627.8356 -2026.4364 2205.4185 19704.525 -2219.2653 0 505200 -2219.3561 -2219.3561 236.58335 -417.35342 1309.0203 -181.91679 -2219.3561 0 505300 -2219.3693 -2219.3693 -54.361381 -86.261348 -52.043919 -24.778876 -2219.3693 0 505400 -2219.3697 -2219.3697 -13.496845 -28.416683 26.624868 -38.698719 -2219.3697 0 505500 -2219.3697 -2219.3697 -3.6287794 -3.6016176 -3.3781066 -3.9066139 -2219.3697 0 505600 -2219.3697 -2219.3697 15.143516 7.0367709 24.560735 13.833044 -2219.3697 0 505700 -2219.3697 -2219.3697 -0.12740401 -0.14315551 0.73276489 -0.9718214 -2219.3697 0 505800 -2219.3697 -2219.3697 -0.12665274 1.2465008 0.0031637189 -1.6296227 -2219.3697 0 505900 -2219.3697 -2219.3697 0.0031951863 0.12689557 -0.19226651 0.074956503 -2219.3697 0 506000 -2219.3697 -2219.3697 -0.0001963155 9.1010489e-05 -0.00030914428 -0.00037081271 -2219.3697 0 506100 -2219.3697 -2219.3697 -1.6812349e-08 2.3060784e-09 3.8724675e-08 -9.1467799e-08 -2219.3697 0 506107 -2219.3697 -2219.3697 -3.6627229e-07 -4.646965e-07 -4.0513409e-07 -2.2898628e-07 -2219.3697 0 Loop time of 1.91324 on 1 procs for 925 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 = -2219.2652736 -2219.36966727 -2219.36966727 Force two-norm initial, final = 19.7852 6.33701e-10 Force max component initial, final = 18.7039 4.41332e-10 Final line search alpha, max atom move = 1 4.41332e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3504 | 1.3504 | 1.3504 | 0.0 | 70.58 Neigh | 0.30139 | 0.30139 | 0.30139 | 0.0 | 15.75 Comm | 0.065479 | 0.065479 | 0.065479 | 0.0 | 3.42 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.05 Other | | 0.1947 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59815 ave 59815 max 59815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59815 Ave neighs/atom = 515.647 Neighbor list builds = 209 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 : 506107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506107 -2218.0537 -2218.0537 6950.7566 -2136.3098 2161.8545 20826.725 -2218.0537 0 506200 -2218.167 -2218.167 266.0794 705.62088 232.07537 -139.45806 -2218.167 0 506300 -2218.1676 -2218.1676 -15.281218 164.81357 -52.433574 -158.22365 -2218.1676 0 506400 -2218.1676 -2218.1676 -21.917607 -22.839465 -46.447904 3.5345479 -2218.1676 0 506500 -2218.1676 -2218.1676 11.129611 8.139436 11.473235 13.776161 -2218.1676 0 506600 -2218.1677 -2218.1677 0.82523076 0.6413605 0.57597475 1.258357 -2218.1677 0 506684 -2218.1677 -2218.1677 0.05129806 -0.26659647 0.24116932 0.17932133 -2218.1677 0 Loop time of 2.14662 on 1 procs for 577 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 = -2218.05372302 -2218.16765102 -2218.16765102 Force two-norm initial, final = 20.8821 0.000383841 Force max component initial, final = 19.7767 0.000253291 Final line search alpha, max atom move = 1 0.000253291 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3967 | 1.3967 | 1.3967 | 0.0 | 65.07 Neigh | 0.54528 | 0.54528 | 0.54528 | 0.0 | 25.40 Comm | 0.070648 | 0.070648 | 0.070648 | 0.0 | 3.29 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.03 Other | | 0.1332 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59847 ave 59847 max 59847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59847 Ave neighs/atom = 515.922 Neighbor list builds = 248 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506684 -2216.9313 -2216.9313 6551.9231 -2189.5534 1984.7956 19860.527 -2216.9313 0 506700 -2217.0203 -2217.0203 2452.0277 4583.7322 -2335.6204 5107.9712 -2217.0203 0 506800 -2217.0341 -2217.0341 -241.67892 -651.09726 -58.749686 -15.189816 -2217.0341 0 506900 -2217.0343 -2217.0343 23.290025 40.955591 -89.63479 118.54927 -2217.0343 0 507000 -2217.0343 -2217.0343 -0.49094023 -0.80496689 0.06925869 -0.7371125 -2217.0343 0 507100 -2217.0343 -2217.0343 2.1301944 -0.31839097 0.32877454 6.3801995 -2217.0343 0 507200 -2217.0343 -2217.0343 0.78917987 0.47014538 1.4737542 0.42364006 -2217.0343 0 507300 -2217.0343 -2217.0343 -0.17829055 -0.70579723 0.081274312 0.089651258 -2217.0343 0 507400 -2217.0343 -2217.0343 0.084875031 -0.21783563 -0.57871583 1.0511765 -2217.0343 0 507500 -2217.0343 -2217.0343 -0.0039817404 0.00099393849 -0.015927783 0.0029886233 -2217.0343 0 507600 -2217.0343 -2217.0343 0.0020763277 0.009608577 -0.0017566453 -0.0016229485 -2217.0343 0 507700 -2217.0343 -2217.0343 0.0051041727 0.0063544763 0.0042842875 0.0046737542 -2217.0343 0 507800 -2217.0343 -2217.0343 -0.00048251082 -0.00058659731 -0.00054626941 -0.00031466574 -2217.0343 0 507829 -2217.0343 -2217.0343 -1.1283526e-06 -2.3506693e-05 3.053395e-05 -1.0412314e-05 -2217.0343 0 Loop time of 1.98453 on 1 procs for 1145 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 = -2216.93125011 -2217.03430479 -2217.03430479 Force two-norm initial, final = 19.9183 3.87786e-08 Force max component initial, final = 18.867 2.90164e-08 Final line search alpha, max atom move = 1 2.90164e-08 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.513 | 1.513 | 1.513 | 0.0 | 76.24 Neigh | 0.18746 | 0.18746 | 0.18746 | 0.0 | 9.45 Comm | 0.07149 | 0.07149 | 0.07149 | 0.0 | 3.60 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.06 Other | | 0.2111 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59843 ave 59843 max 59843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59843 Ave neighs/atom = 515.888 Neighbor list builds = 179 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507829 -2215.9479 -2215.9479 5924.1526 -1898.0917 1728.827 17941.723 -2215.9479 0 507900 -2216.0291 -2216.0291 141.24448 -12.267318 291.64085 144.3599 -2216.0291 0 508000 -2216.0307 -2216.0307 25.681763 139.60771 -43.924272 -18.638147 -2216.0307 0 508100 -2216.0307 -2216.0307 -6.1717328 -19.29572 -12.745612 13.526134 -2216.0307 0 508200 -2216.0308 -2216.0308 -1.1476297 -4.5112629 2.0219451 -0.95357128 -2216.0308 0 508300 -2216.0308 -2216.0308 -0.56956541 1.6295196 -0.70897485 -2.629241 -2216.0308 0 508400 -2216.0308 -2216.0308 -0.70243949 -2.2457988 -0.45843565 0.59691598 -2216.0308 0 508500 -2216.0308 -2216.0308 -0.46257885 -1.3867027 0.50393906 -0.50497293 -2216.0308 0 508600 -2216.0308 -2216.0308 -0.10490885 0.025416705 -0.10000728 -0.24013596 -2216.0308 0 508700 -2216.0308 -2216.0308 -0.084804263 0.071943155 -0.1851432 -0.14121275 -2216.0308 0 508800 -2216.0308 -2216.0308 -0.00011822779 -0.025311358 0.055387868 -0.030431193 -2216.0308 0 508900 -2216.0308 -2216.0308 0.016868798 0.016418492 0.015513989 0.018673912 -2216.0308 0 509000 -2216.0308 -2216.0308 2.0441303e-05 0.0001650597 -0.0001221178 1.8382006e-05 -2216.0308 0 509100 -2216.0308 -2216.0308 6.0266467e-07 3.829998e-07 7.9776267e-07 6.2723155e-07 -2216.0308 0 509154 -2216.0308 -2216.0308 -8.2094102e-08 -1.090759e-07 -8.1995697e-08 -5.5210707e-08 -2216.0308 0 Loop time of 2.77544 on 1 procs for 1325 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 = -2215.94785613 -2216.03075142 -2216.03075142 Force two-norm initial, final = 17.9612 1.60296e-10 Force max component initial, final = 17.051 1.03707e-10 Final line search alpha, max atom move = 1 1.03707e-10 Iterations, force evaluations = 1325 2650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2061 | 2.2061 | 2.2061 | 0.0 | 79.49 Neigh | 0.24663 | 0.24663 | 0.24663 | 0.0 | 8.89 Comm | 0.08976 | 0.08976 | 0.08976 | 0.0 | 3.23 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.01 Modify | 0.0016201 | 0.0016201 | 0.0016201 | 0.0 | 0.06 Other | | 0.231 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59835 ave 59835 max 59835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59835 Ave neighs/atom = 515.819 Neighbor list builds = 205 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 : 509154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509154 -2215.1274 -2215.1274 4932.748 -1706.3948 1405.5231 15099.116 -2215.1274 0 509200 -2215.184 -2215.184 1325.8176 -164.50962 2135.0731 2006.8893 -2215.184 0 509300 -2215.1868 -2215.1868 -54.587265 20.504655 -166.1854 -18.081047 -2215.1868 0 509400 -2215.1869 -2215.1869 -18.477155 16.298739 -51.039118 -20.691085 -2215.1869 0 509500 -2215.1869 -2215.1869 0.20558049 2.6628397 -0.5752987 -1.4707995 -2215.1869 0 509592 -2215.1869 -2215.1869 0.0018477564 -0.054970977 0.06958513 -0.0090708831 -2215.1869 0 Loop time of 1.24069 on 1 procs for 438 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 = -2215.12738813 -2215.18686762 -2215.18686762 Force two-norm initial, final = 15.1226 8.8279e-05 Force max component initial, final = 14.3549 6.61741e-05 Final line search alpha, max atom move = 1 6.61741e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74294 | 0.74294 | 0.74294 | 0.0 | 59.88 Neigh | 0.33038 | 0.33038 | 0.33038 | 0.0 | 26.63 Comm | 0.05909 | 0.05909 | 0.05909 | 0.0 | 4.76 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.04 Other | | 0.1076 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59780 ave 59780 max 59780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59780 Ave neighs/atom = 515.345 Neighbor list builds = 228 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509592 -2214.4772 -2214.4772 3952.0272 -1391.0013 1113.6657 12133.417 -2214.4772 0 509600 -2214.503 -2214.503 -2506.183 -1976.7454 -5046.2707 -495.53284 -2214.503 0 509700 -2214.5154 -2214.5154 40.134628 -42.406245 23.580829 139.2293 -2214.5154 0 509800 -2214.5156 -2214.5156 -41.358067 -51.744428 -18.406707 -53.923065 -2214.5156 0 509900 -2214.5156 -2214.5156 2.1465931 0.28231843 4.7327468 1.4247141 -2214.5156 0 510000 -2214.5156 -2214.5156 -0.96372701 -0.82568497 -0.47233235 -1.5931637 -2214.5156 0 510100 -2214.5156 -2214.5156 0.11713333 0.23528917 -0.11921139 0.2353222 -2214.5156 0 510200 -2214.5156 -2214.5156 0.014162917 0.035607402 -0.0091235849 0.016004933 -2214.5156 0 510300 -2214.5156 -2214.5156 0.00023109059 0.0024347327 -0.0044986619 0.002757201 -2214.5156 0 510400 -2214.5156 -2214.5156 3.8407691e-05 3.9279842e-05 3.624905e-05 3.9694181e-05 -2214.5156 0 510471 -2214.5156 -2214.5156 -3.9179144e-06 -4.6391804e-06 -3.9125031e-06 -3.2020597e-06 -2214.5156 0 Loop time of 1.99567 on 1 procs for 879 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 = -2214.47718738 -2214.51557129 -2214.51557129 Force two-norm initial, final = 12.1435 6.57217e-09 Force max component initial, final = 11.539 4.41324e-09 Final line search alpha, max atom move = 1 4.41324e-09 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5175 | 1.5175 | 1.5175 | 0.0 | 76.04 Neigh | 0.21907 | 0.21907 | 0.21907 | 0.0 | 10.98 Comm | 0.068942 | 0.068942 | 0.068942 | 0.0 | 3.45 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.05 Other | | 0.1888 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59792 ave 59792 max 59792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59792 Ave neighs/atom = 515.448 Neighbor list builds = 176 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510471 -2213.9987 -2213.9987 2874.0368 -1092.7576 815.9347 8898.9332 -2213.9987 0 510500 -2214.0184 -2214.0184 41.949035 -26.685929 64.925922 87.607113 -2214.0184 0 510600 -2214.0199 -2214.0199 19.101277 3.1432423 43.70537 10.45522 -2214.0199 0 510700 -2214.0199 -2214.0199 0.71672076 -22.991726 9.3063392 15.835549 -2214.0199 0 510800 -2214.0199 -2214.0199 -3.3884418 3.0021849 -15.128287 1.9607766 -2214.0199 0 510900 -2214.0199 -2214.0199 2.9274506 -0.037923328 4.1756427 4.6446324 -2214.0199 0 511000 -2214.0199 -2214.0199 -0.16868712 -0.3221964 0.13300144 -0.31686639 -2214.0199 0 511100 -2214.0199 -2214.0199 -0.50462315 0.63089128 -1.1918103 -0.9529504 -2214.0199 0 511164 -2214.0199 -2214.0199 0.080910929 0.19887286 -0.026978509 0.070838439 -2214.0199 0 Loop time of 1.51005 on 1 procs for 693 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.99872826 -2214.01994241 -2214.01994241 Force two-norm initial, final = 8.91648 0.000234921 Force max component initial, final = 8.46524 0.000189223 Final line search alpha, max atom move = 1 0.000189223 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0589 | 1.0589 | 1.0589 | 0.0 | 70.12 Neigh | 0.23196 | 0.23196 | 0.23196 | 0.0 | 15.36 Comm | 0.058396 | 0.058396 | 0.058396 | 0.0 | 3.87 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.06 Other | | 0.1597 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 169 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511164 -2213.6911 -2213.6911 1832.6199 -707.25356 505.94242 5699.171 -2213.6911 0 511200 -2213.6994 -2213.6994 75.037476 110.08262 39.694002 75.335808 -2213.6994 0 511300 -2213.7 -2213.7 -18.941205 22.205351 -6.7955031 -72.233462 -2213.7 0 511400 -2213.7 -2213.7 2.5192629 6.1427123 -0.5288051 1.9438815 -2213.7 0 511500 -2213.7 -2213.7 -0.54895277 0.78134454 -2.9513812 0.5231784 -2213.7 0 511600 -2213.7 -2213.7 0.012376815 0.0049335714 0.094534988 -0.062338115 -2213.7 0 511700 -2213.7 -2213.7 -0.00015451891 0.00020148243 -0.001249806 0.00058476685 -2213.7 0 511703 -2213.7 -2213.7 0.0012838168 0.0014919737 0.00072107684 0.0016384 -2213.7 0 Loop time of 1.4214 on 1 procs for 539 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 = -2213.69107896 -2213.70004989 -2213.70004989 Force two-norm initial, final = 5.71325 4.53693e-06 Force max component initial, final = 5.4225 1.55886e-06 Final line search alpha, max atom move = 1 1.55886e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0221 | 1.0221 | 1.0221 | 0.0 | 71.91 Neigh | 0.21095 | 0.21095 | 0.21095 | 0.0 | 14.84 Comm | 0.057741 | 0.057741 | 0.057741 | 0.0 | 4.06 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.05 Other | | 0.1298 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 160 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511703 -2213.5526 -2213.5526 832.15616 -307.35564 242.40091 2561.4232 -2213.5526 0 511800 -2213.5546 -2213.5546 -1.3026599 -62.613211 44.972157 13.733074 -2213.5546 0 511900 -2213.5547 -2213.5547 2.0114245 -2.165224 17.733146 -9.5336488 -2213.5547 0 512000 -2213.5547 -2213.5547 -8.1105173 -8.3011116 -25.913658 9.8832182 -2213.5547 0 512100 -2213.5547 -2213.5547 -0.68977838 -6.846467 3.0900276 1.6871042 -2213.5547 0 512200 -2213.5547 -2213.5547 0.008635126 0.034617037 0.069602105 -0.078313764 -2213.5547 0 512237 -2213.5547 -2213.5547 -0.053448223 -0.046029349 -0.069052057 -0.045263263 -2213.5547 0 Loop time of 1.11822 on 1 procs for 534 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 = -2213.55262936 -2213.55465804 -2213.55465804 Force two-norm initial, final = 2.57817 9.56173e-05 Force max component initial, final = 2.43739 6.57119e-05 Final line search alpha, max atom move = 1 6.57119e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76584 | 0.76584 | 0.76584 | 0.0 | 68.49 Neigh | 0.20254 | 0.20254 | 0.20254 | 0.0 | 18.11 Comm | 0.053029 | 0.053029 | 0.053029 | 0.0 | 4.74 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.05 Other | | 0.09615 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59707 ave 59707 max 59707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59707 Ave neighs/atom = 514.716 Neighbor list builds = 174 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512237 -2213.5826 -2213.5826 -104.92383 145.66358 -17.428191 -443.00689 -2213.5826 0 512300 -2213.5829 -2213.5829 -161.03102 -61.380528 -298.23937 -123.47317 -2213.5829 0 512400 -2213.5829 -2213.5829 22.35433 17.701085 19.291966 30.069939 -2213.5829 0 512500 -2213.5829 -2213.5829 0.88414291 4.2968047 -2.0219552 0.37757919 -2213.5829 0 512600 -2213.5829 -2213.5829 -0.038324029 -0.17219545 -0.10186698 0.15909034 -2213.5829 0 512623 -2213.5829 -2213.5829 0.59934986 -0.14860092 1.3531365 0.59351399 -2213.5829 0 Loop time of 0.757591 on 1 procs for 386 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 = -2213.58262603 -2213.58288191 -2213.58288191 Force two-norm initial, final = 0.516751 0.00142213 Force max component initial, final = 0.42158 0.00128768 Final line search alpha, max atom move = 1 0.00128768 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50548 | 0.50548 | 0.50548 | 0.0 | 66.72 Neigh | 0.15724 | 0.15724 | 0.15724 | 0.0 | 20.76 Comm | 0.030923 | 0.030923 | 0.030923 | 0.0 | 4.08 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.06 Other | | 0.06343 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 Neighbor list builds = 146 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512623 -2213.7811 -2213.7811 -1166.7171 362.74585 -342.83162 -3520.0655 -2213.7811 0 512700 -2213.7847 -2213.7847 -37.200456 118.56092 -192.38014 -37.782147 -2213.7847 0 512800 -2213.7847 -2213.7847 -12.466525 -11.724534 -14.468747 -11.206295 -2213.7847 0 512900 -2213.7847 -2213.7847 -5.9748241 2.7381639 -9.8793028 -10.783333 -2213.7847 0 513000 -2213.7847 -2213.7847 -1.6807734 -0.75424481 -0.38348458 -3.9045907 -2213.7847 0 513100 -2213.7847 -2213.7847 0.98263187 6.8767402 -0.19398491 -3.7348597 -2213.7847 0 513200 -2213.7847 -2213.7847 0.019441795 -0.045329047 0.16421902 -0.060564591 -2213.7847 0 513300 -2213.7847 -2213.7847 0.0090410176 0.020069898 -0.0077012411 0.014754396 -2213.7847 0 513400 -2213.7847 -2213.7847 1.212435e-05 0.00010551537 -0.00011852558 4.9383263e-05 -2213.7847 0 513500 -2213.7847 -2213.7847 1.9852154e-07 1.7295402e-07 1.467811e-07 2.758295e-07 -2213.7847 0 513535 -2213.7847 -2213.7847 -1.3422006e-08 1.0616128e-07 -7.8763443e-08 -6.7663861e-08 -2213.7847 0 Loop time of 2.53313 on 1 procs for 912 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 = -2213.78112415 -2213.78472699 -2213.78472699 Force two-norm initial, final = 3.52108 1.67503e-10 Force max component initial, final = 3.34978 1.01017e-10 Final line search alpha, max atom move = 1 1.01017e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9265 | 1.9265 | 1.9265 | 0.0 | 76.05 Neigh | 0.27415 | 0.27415 | 0.27415 | 0.0 | 10.82 Comm | 0.09281 | 0.09281 | 0.09281 | 0.0 | 3.66 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.04 Other | | 0.2385 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 Neighbor list builds = 164 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513535 -2214.1493 -2214.1493 -2005.5886 838.69638 -558.19482 -6297.2674 -2214.1493 0 513600 -2214.1607 -2214.1607 34.942788 61.241234 37.084258 6.5028725 -2214.1607 0 513700 -2214.161 -2214.161 -6.5786039 -8.8517893 -8.6739051 -2.2101172 -2214.161 0 513800 -2214.161 -2214.161 -0.95595792 18.142408 8.4285514 -29.438834 -2214.161 0 513900 -2214.161 -2214.161 -0.57203484 0.35788745 1.3181375 -3.3921295 -2214.161 0 514000 -2214.161 -2214.161 -0.10609923 -0.70329782 0.18727398 0.19772616 -2214.161 0 514100 -2214.161 -2214.161 0.4071307 0.53166171 0.52866273 0.16106767 -2214.161 0 514200 -2214.161 -2214.161 0.0022394246 0.0077140125 -0.0019627203 0.00096698161 -2214.161 0 514300 -2214.161 -2214.161 3.3539801e-06 3.0764061e-06 2.7141286e-06 4.2714057e-06 -2214.161 0 514323 -2214.161 -2214.161 -1.4566466e-06 -1.7546026e-06 -1.3754991e-06 -1.239838e-06 -2214.161 0 Loop time of 1.40207 on 1 procs for 788 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 = -2214.14928366 -2214.16102182 -2214.16102182 Force two-norm initial, final = 6.31686 2.62518e-09 Force max component initial, final = 5.99213 1.6693e-09 Final line search alpha, max atom move = 1 1.6693e-09 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0326 | 1.0326 | 1.0326 | 0.0 | 73.65 Neigh | 0.18435 | 0.18435 | 0.18435 | 0.0 | 13.15 Comm | 0.055306 | 0.055306 | 0.055306 | 0.0 | 3.94 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.06 Other | | 0.1288 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 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 : 514323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514323 -2214.6884 -2214.6884 -2947.2451 1049.5074 -812.36433 -9078.8783 -2214.6884 0 514400 -2214.7122 -2214.7122 261.59774 361.82 462.86213 -39.888905 -2214.7122 0 514500 -2214.7129 -2214.7129 -116.71406 -10.474213 -133.7851 -205.88286 -2214.7129 0 514600 -2214.7129 -2214.7129 0.90898437 0.94219449 10.038145 -8.2533866 -2214.7129 0 514700 -2214.7129 -2214.7129 -1.2556656 -13.158496 8.2288218 1.1626779 -2214.7129 0 514800 -2214.7129 -2214.7129 -0.063826882 -1.9944066 0.18379585 1.6191301 -2214.7129 0 514900 -2214.7129 -2214.7129 -0.0037397896 0.0055647292 -0.015704174 -0.0010799236 -2214.7129 0 515000 -2214.7129 -2214.7129 0.00012912178 0.00079466965 -0.00045018735 4.2883036e-05 -2214.7129 0 515002 -2214.7129 -2214.7129 -0.0035218873 -0.0087411128 0.0014332388 -0.003257788 -2214.7129 0 Loop time of 1.47673 on 1 procs for 679 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 = -2214.68843697 -2214.71291321 -2214.71291321 Force two-norm initial, final = 9.08713 9.08084e-06 Force max component initial, final = 8.63765 8.31427e-06 Final line search alpha, max atom move = 1 8.31427e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0166 | 1.0166 | 1.0166 | 0.0 | 68.84 Neigh | 0.24333 | 0.24333 | 0.24333 | 0.0 | 16.48 Comm | 0.092618 | 0.092618 | 0.092618 | 0.0 | 6.27 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.04 Other | | 0.1234 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 232 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515002 -2215.3985 -2215.3985 -3847.3023 1262.2385 -1051.443 -11752.702 -2215.3985 0 515100 -2215.4393 -2215.4393 -795.12884 -832.41271 -895.98911 -656.98471 -2215.4393 0 515200 -2215.44 -2215.44 -6.5575163 3.9687396 3.0299299 -26.671218 -2215.44 0 515300 -2215.44 -2215.44 5.6300071 16.356472 4.831651 -4.2981019 -2215.44 0 515400 -2215.44 -2215.44 -0.54847934 -2.2303369 0.57746897 0.0074299112 -2215.44 0 515500 -2215.44 -2215.44 0.15520131 0.082723796 0.15365158 0.22922855 -2215.44 0 515513 -2215.44 -2215.44 -0.41064062 -0.28607492 -0.47260544 -0.47324149 -2215.44 0 Loop time of 0.974667 on 1 procs for 511 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.39852842 -2215.43999426 -2215.43999426 Force two-norm initial, final = 11.75 0.000800601 Force max component initial, final = 11.1791 0.000450149 Final line search alpha, max atom move = 1 0.000450149 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6528 | 0.6528 | 0.6528 | 0.0 | 66.98 Neigh | 0.19945 | 0.19945 | 0.19945 | 0.0 | 20.46 Comm | 0.040218 | 0.040218 | 0.040218 | 0.0 | 4.13 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.06 Other | | 0.08155 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 200 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515513 -2216.2761 -2216.2761 -4588.5357 1532.0995 -1275.9488 -14021.758 -2216.2761 0 515600 -2216.3357 -2216.3357 -109.66735 411.60054 -410.74832 -329.85427 -2216.3357 0 515700 -2216.3369 -2216.3369 0.12014531 4.9209108 4.092941 -8.6534158 -2216.3369 0 515800 -2216.3369 -2216.3369 -24.952473 12.276208 -49.452772 -37.680855 -2216.3369 0 515900 -2216.337 -2216.337 0.58821527 0.63154025 0.55509788 0.57800768 -2216.337 0 516000 -2216.337 -2216.337 1.2244894 1.275408 1.4641709 0.9338893 -2216.337 0 516047 -2216.337 -2216.337 -0.53252175 -0.14435721 -1.144531 -0.30867701 -2216.337 0 Loop time of 1.19646 on 1 procs for 534 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 = -2216.27611662 -2216.33695847 -2216.33695847 Force two-norm initial, final = 14.034 0.00114861 Force max component initial, final = 13.3336 0.00108804 Final line search alpha, max atom move = 1 0.00108804 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81328 | 0.81328 | 0.81328 | 0.0 | 67.97 Neigh | 0.24419 | 0.24419 | 0.24419 | 0.0 | 20.41 Comm | 0.044581 | 0.044581 | 0.044581 | 0.0 | 3.73 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.05 Other | | 0.09363 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59766 ave 59766 max 59766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59766 Ave neighs/atom = 515.224 Neighbor list builds = 208 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516047 -2217.3052 -2217.3052 -5322.9257 1686.8375 -1542.8108 -16112.804 -2217.3052 0 516100 -2217.3811 -2217.3811 -499.8774 2595.9103 -1736.487 -2359.0555 -2217.3811 0 516200 -2217.3862 -2217.3862 -110.58566 165.99318 -94.59036 -403.1598 -2217.3862 0 516300 -2217.3863 -2217.3863 6.509773 29.287689 -23.89584 14.13747 -2217.3863 0 516400 -2217.3863 -2217.3863 -32.509099 -42.859634 -62.126093 7.4584301 -2217.3863 0 516500 -2217.3863 -2217.3863 1.7962713 2.8989341 7.9047042 -5.4148244 -2217.3863 0 516600 -2217.3863 -2217.3863 0.13443195 -0.55100452 0.50169003 0.45261036 -2217.3863 0 516700 -2217.3863 -2217.3863 0.037231687 0.5498057 -0.33710985 -0.10100079 -2217.3863 0 516800 -2217.3863 -2217.3863 -0.00080450478 -0.012149273 0.0075659575 0.0021698013 -2217.3863 0 516900 -2217.3863 -2217.3863 -1.1453576e-05 4.5102076e-05 -0.00013876195 5.9299145e-05 -2217.3863 0 517000 -2217.3863 -2217.3863 1.051275e-05 1.9608763e-05 1.2432047e-05 -5.0255996e-07 -2217.3863 0 517060 -2217.3863 -2217.3863 -2.5581557e-06 -2.8101855e-06 -2.446427e-06 -2.4178547e-06 -2217.3863 0 Loop time of 2.04843 on 1 procs for 1013 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 = -2217.30521211 -2217.38626782 -2217.38626782 Force two-norm initial, final = 16.1222 4.2284e-09 Force max component initial, final = 15.3169 2.67014e-09 Final line search alpha, max atom move = 1 2.67014e-09 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4229 | 1.4229 | 1.4229 | 0.0 | 69.46 Neigh | 0.36637 | 0.36637 | 0.36637 | 0.0 | 17.89 Comm | 0.10015 | 0.10015 | 0.10015 | 0.0 | 4.89 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.05 Other | | 0.1577 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 240 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517060 -2218.4529 -2218.4529 -5738.9728 1769.7808 -1666.8133 -17319.886 -2218.4529 0 517100 -2218.5434 -2218.5434 -380.2875 578.55036 -502.89356 -1216.5193 -2218.5434 0 517200 -2218.5489 -2218.5489 -746.79153 -714.2519 -786.19824 -739.92444 -2218.5489 0 517300 -2218.5494 -2218.5494 -17.771368 -27.274493 28.503913 -54.543524 -2218.5494 0 517400 -2218.5495 -2218.5495 8.9027959 0.099274038 22.158482 4.450632 -2218.5495 0 517500 -2218.5495 -2218.5495 -4.0322177 -0.55493729 -5.077704 -6.4640118 -2218.5495 0 517591 -2218.5495 -2218.5495 0.88093461 0.36144065 1.0087962 1.272567 -2218.5495 0 Loop time of 1.02788 on 1 procs for 531 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 = -2218.45294927 -2218.54946644 -2218.54946644 Force two-norm initial, final = 17.3424 0.00160883 Force max component initial, final = 16.458 0.0012093 Final line search alpha, max atom move = 1 0.0012093 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6535 | 0.6535 | 0.6535 | 0.0 | 63.58 Neigh | 0.24818 | 0.24818 | 0.24818 | 0.0 | 24.14 Comm | 0.044322 | 0.044322 | 0.044322 | 0.0 | 4.31 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.05 Other | | 0.08124 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 251 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 : 517591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517591 -2219.6524 -2219.6524 -5872.4308 1753.4618 -1784.3987 -17586.355 -2219.6524 0 517600 -2219.7257 -2219.7257 -7613.4933 -16389.075 -6906.6688 455.26401 -2219.7257 0 517700 -2219.7526 -2219.7526 20.310921 183.03864 -369.00378 246.8979 -2219.7526 0 517800 -2219.7534 -2219.7534 15.532153 31.939018 21.848438 -7.190996 -2219.7534 0 517900 -2219.7534 -2219.7534 -1.7229647 -1.4224354 -1.9672585 -1.7792003 -2219.7534 0 518000 -2219.7534 -2219.7534 -4.897774 -1.9751154 -6.1923158 -6.5258909 -2219.7534 0 518100 -2219.7534 -2219.7534 -0.73916064 -4.1391363 0.68893657 1.2327178 -2219.7534 0 518200 -2219.7534 -2219.7534 0.3406248 0.47532543 0.82382687 -0.27727791 -2219.7534 0 518300 -2219.7534 -2219.7534 -0.019047302 -0.077312833 -0.033864762 0.054035687 -2219.7534 0 518400 -2219.7534 -2219.7534 0.001814989 -0.0010566749 0.016031336 -0.009529694 -2219.7534 0 518500 -2219.7534 -2219.7534 0.0018388787 0.0024049736 0.0010215837 0.0020900788 -2219.7534 0 518538 -2219.7534 -2219.7534 1.5227479e-05 -4.7754962e-05 0.00019828668 -0.00010484928 -2219.7534 0 Loop time of 1.57648 on 1 procs for 947 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.65236635 -2219.75337807 -2219.75337807 Force two-norm initial, final = 17.6209 3.21054e-07 Force max component initial, final = 16.7044 1.88279e-07 Final line search alpha, max atom move = 1 1.88279e-07 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.167 | 1.167 | 1.167 | 0.0 | 74.02 Neigh | 0.20186 | 0.20186 | 0.20186 | 0.0 | 12.80 Comm | 0.062713 | 0.062713 | 0.062713 | 0.0 | 3.98 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.02 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.06 Other | | 0.1438 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 190 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518538 -2220.7877 -2220.7877 -5489.3363 1613.4731 -1833.8437 -16247.638 -2220.7877 0 518600 -2220.8708 -2220.8708 356.44991 617.91707 -280.61059 732.04324 -2220.8708 0 518700 -2220.8744 -2220.8744 -58.819434 -290.30575 177.86323 -64.015789 -2220.8744 0 518800 -2220.8745 -2220.8745 3.8596451 -3.7279861 12.071407 3.2355149 -2220.8745 0 518900 -2220.8745 -2220.8745 0.70365795 1.0043414 1.4886776 -0.38204507 -2220.8745 0 519000 -2220.8745 -2220.8745 -0.19809115 0.097160724 -0.32365189 -0.36778227 -2220.8745 0 519100 -2220.8745 -2220.8745 0.048750487 0.61478526 -0.18176355 -0.28677025 -2220.8745 0 519200 -2220.8745 -2220.8745 -0.0033533074 -0.013678251 0.25331326 -0.24969493 -2220.8745 0 519300 -2220.8745 -2220.8745 -0.00048949053 -0.0068983097 0.010226299 -0.0047964604 -2220.8745 0 519348 -2220.8745 -2220.8745 -0.00086741878 -0.00052355344 -0.0016819198 -0.00039678307 -2220.8745 0 Loop time of 1.63388 on 1 procs for 810 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 = -2220.78773058 -2220.8744868 -2220.8744868 Force two-norm initial, final = 16.3029 1.88564e-06 Force max component initial, final = 15.4265 1.59646e-06 Final line search alpha, max atom move = 1 1.59646e-06 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1675 | 1.1675 | 1.1675 | 0.0 | 71.45 Neigh | 0.27115 | 0.27115 | 0.27115 | 0.0 | 16.60 Comm | 0.061467 | 0.061467 | 0.061467 | 0.0 | 3.76 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.05 Other | | 0.1327 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 246 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 : 519348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519348 -2221.6858 -2221.6858 -4248.1069 1305.7197 -1557.5113 -12492.529 -2221.6858 0 519400 -2221.7359 -2221.7359 -1214.4217 -1525.2209 -2163.345 45.300705 -2221.7359 0 519500 -2221.7379 -2221.7379 79.958177 62.504069 291.56814 -114.19768 -2221.7379 0 519600 -2221.7379 -2221.7379 2.5318242 4.2323025 4.8825481 -1.519378 -2221.7379 0 519700 -2221.7379 -2221.7379 -1.0085756 -3.7867596 -1.8078636 2.5688965 -2221.7379 0 519800 -2221.7379 -2221.7379 -1.0060604 -1.8452012 -4.6328883 3.4599083 -2221.7379 0 519828 -2221.7379 -2221.7379 0.26181274 -0.29929611 -0.079820768 1.1645551 -2221.7379 0 Loop time of 0.89492 on 1 procs for 480 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.68575845 -2221.73792176 -2221.73792176 Force two-norm initial, final = 12.5737 0.00120023 Force max component initial, final = 11.8569 0.00110537 Final line search alpha, max atom move = 1 0.00110537 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60553 | 0.60553 | 0.60553 | 0.0 | 67.66 Neigh | 0.17534 | 0.17534 | 0.17534 | 0.0 | 19.59 Comm | 0.037148 | 0.037148 | 0.037148 | 0.0 | 4.15 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.06 Other | | 0.07624 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 168 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519828 -2222.1423 -2222.1423 -2058.9732 966.85579 -1007.2316 -6136.5438 -2222.1423 0 519900 -2222.1558 -2222.1558 -358.53153 -358.8364 -432.30525 -284.45295 -2222.1558 0 520000 -2222.156 -2222.156 -14.671095 -100.8095 68.971599 -12.175387 -2222.156 0 520100 -2222.1561 -2222.1561 -4.2317816 -5.4186855 -5.2588812 -2.0177781 -2222.1561 0 520200 -2222.1561 -2222.1561 -12.157634 2.9847277 -8.8949284 -30.5627 -2222.1561 0 520300 -2222.1561 -2222.1561 -0.095163094 -1.5872301 0.24203309 1.0597077 -2222.1561 0 520400 -2222.1561 -2222.1561 0.21747812 0.17085843 0.28699736 0.19457857 -2222.1561 0 520500 -2222.1561 -2222.1561 0.003976456 0.01700125 0.0085901795 -0.013662062 -2222.1561 0 520600 -2222.1561 -2222.1561 -0.001408176 -0.00011382435 -0.0031349859 -0.00097571781 -2222.1561 0 520700 -2222.1561 -2222.1561 1.9148505e-06 1.8905768e-06 1.7455339e-06 2.1084408e-06 -2222.1561 0 520739 -2222.1561 -2222.1561 -4.2765077e-07 -1.6847967e-07 -5.0543061e-07 -6.0904205e-07 -2222.1561 0 Loop time of 1.65846 on 1 procs for 911 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.14231507 -2222.15608534 -2222.15608534 Force two-norm initial, final = 6.28012 7.69455e-10 Force max component initial, final = 5.82271 5.77916e-10 Final line search alpha, max atom move = 1 5.77916e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1833 | 1.1833 | 1.1833 | 0.0 | 71.35 Neigh | 0.25608 | 0.25608 | 0.25608 | 0.0 | 15.44 Comm | 0.066846 | 0.066846 | 0.066846 | 0.0 | 4.03 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.06 Other | | 0.1509 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 238 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520739 -2222.0087 -2222.0087 785.627 436.17521 -259.36583 2180.0716 -2222.0087 0 520800 -2222.0119 -2222.0119 179.35393 130.48744 64.571143 343.00322 -2222.0119 0 520900 -2222.012 -2222.012 -17.086497 -21.723758 -0.6732834 -28.86245 -2222.012 0 521000 -2222.012 -2222.012 -31.314011 -43.508488 10.76069 -61.194237 -2222.012 0 521100 -2222.0121 -2222.0121 3.7305754 4.529379 2.0982408 4.5641064 -2222.0121 0 521200 -2222.0121 -2222.0121 3.8202193 -4.8949656 4.3046112 12.051012 -2222.0121 0 521300 -2222.0121 -2222.0121 0.043218092 0.079424959 0.18880118 -0.13857186 -2222.0121 0 521400 -2222.0121 -2222.0121 0.0012430622 0.011012533 0.0018908269 -0.0091741737 -2222.0121 0 521500 -2222.0121 -2222.0121 -5.956315e-08 -1.3451832e-06 -1.777036e-08 1.1842641e-06 -2222.0121 0 521546 -2222.0121 -2222.0121 2.8280974e-08 -2.8708118e-08 1.7153966e-07 -5.7988621e-08 -2222.0121 0 Loop time of 1.4744 on 1 procs for 807 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.0087327 -2222.01205229 -2222.01205229 Force two-norm initial, final = 2.34307 2.60421e-10 Force max component initial, final = 2.06832 1.62755e-10 Final line search alpha, max atom move = 1 1.62755e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0428 | 1.0428 | 1.0428 | 0.0 | 70.73 Neigh | 0.23801 | 0.23801 | 0.23801 | 0.0 | 16.14 Comm | 0.06007 | 0.06007 | 0.06007 | 0.0 | 4.07 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.06 Other | | 0.1324 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59850 ave 59850 max 59850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59850 Ave neighs/atom = 515.948 Neighbor list builds = 222 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521546 -2221.2966 -2221.2966 3669.7879 -262.24673 538.16067 10733.45 -2221.2966 0 521600 -2221.3307 -2221.3307 75.90491 -494.82914 387.96221 334.58167 -2221.3307 0 521700 -2221.3315 -2221.3315 -28.767459 -10.171827 -33.681131 -42.449419 -2221.3315 0 521800 -2221.3316 -2221.3316 -8.0835925 -13.960369 -3.4915927 -6.798816 -2221.3316 0 521900 -2221.3316 -2221.3316 23.701513 18.765207 32.946046 19.393286 -2221.3316 0 522000 -2221.3316 -2221.3316 -7.8526227 -35.637734 10.824822 1.2550436 -2221.3316 0 522100 -2221.3316 -2221.3316 -0.49071544 -0.52784212 0.076430937 -1.0207352 -2221.3316 0 522183 -2221.3316 -2221.3316 -0.11953326 -0.25087339 -0.040815915 -0.066910469 -2221.3316 0 Loop time of 1.33818 on 1 procs for 637 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 = -2221.29656692 -2221.33159972 -2221.33159972 Force two-norm initial, final = 10.7142 0.000255607 Force max component initial, final = 10.1837 0.000238094 Final line search alpha, max atom move = 1 0.000238094 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85856 | 0.85856 | 0.85856 | 0.0 | 64.16 Neigh | 0.29387 | 0.29387 | 0.29387 | 0.0 | 21.96 Comm | 0.071251 | 0.071251 | 0.071251 | 0.0 | 5.32 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.05 Other | | 0.1137 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59820 ave 59820 max 59820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59820 Ave neighs/atom = 515.69 Neighbor list builds = 262 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 : 522183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522183 -2220.1811 -2220.1811 5990.554 -772.33489 1176.7212 17567.276 -2220.1811 0 522200 -2220.2561 -2220.2561 -867.38385 -508.66819 -1068.1758 -1025.3076 -2220.2561 0 522300 -2220.2661 -2220.2661 -505.74325 251.78775 -852.10046 -916.91706 -2220.2661 0 522400 -2220.2669 -2220.2669 -14.960968 17.19628 5.7254486 -67.804632 -2220.2669 0 522500 -2220.267 -2220.267 12.546932 24.325835 13.180999 0.13396199 -2220.267 0 522600 -2220.267 -2220.267 -3.4274252 -2.1220788 17.369571 -25.529768 -2220.267 0 522700 -2220.267 -2220.267 -0.29759324 -2.7133644 4.0806595 -2.2600748 -2220.267 0 522800 -2220.267 -2220.267 -0.0015942164 0.042896955 -0.034370356 -0.013309248 -2220.267 0 522829 -2220.267 -2220.267 0.024408884 -0.038711124 0.059734207 0.052203568 -2220.267 0 Loop time of 2.03987 on 1 procs for 646 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 = -2220.18113749 -2220.26697787 -2220.26697787 Force two-norm initial, final = 17.5225 0.000135488 Force max component initial, final = 16.671 5.67028e-05 Final line search alpha, max atom move = 1 5.67028e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4297 | 1.4297 | 1.4297 | 0.0 | 70.09 Neigh | 0.33811 | 0.33811 | 0.33811 | 0.0 | 16.58 Comm | 0.056772 | 0.056772 | 0.056772 | 0.0 | 2.78 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.04 Other | | 0.2143 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 242 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522829 -2218.8879 -2218.8879 7198.3839 -1407.9209 1525.7618 21477.311 -2218.8879 0 522900 -2219.0066 -2219.0066 -2732.3438 -2098.1572 -1702.4394 -4396.4349 -2219.0066 0 523000 -2219.0102 -2219.0102 -8.5603993 -10.756475 -12.81311 -2.1116132 -2219.0102 0 523100 -2219.0102 -2219.0102 -2.1393304 1.3026316 -5.1057494 -2.6148734 -2219.0102 0 523200 -2219.0102 -2219.0102 -6.3146174 -16.961935 41.82035 -43.802267 -2219.0102 0 523300 -2219.0102 -2219.0102 -0.3616679 -0.36300554 -0.27520417 -0.446794 -2219.0102 0 523400 -2219.0102 -2219.0102 -0.020464479 -0.040438818 -0.021990597 0.0010359767 -2219.0102 0 523457 -2219.0102 -2219.0102 0.0027789157 0.0036913971 -0.0048994532 0.0095448033 -2219.0102 0 Loop time of 2.5013 on 1 procs for 628 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 = -2218.88785058 -2219.01024599 -2219.01024599 Force two-norm initial, final = 21.4303 1.11782e-05 Force max component initial, final = 20.3885 9.06027e-06 Final line search alpha, max atom move = 1 9.06027e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8219 | 1.8219 | 1.8219 | 0.0 | 72.84 Neigh | 0.3896 | 0.3896 | 0.3896 | 0.0 | 15.58 Comm | 0.066473 | 0.066473 | 0.066473 | 0.0 | 2.66 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.03 Other | | 0.2224 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59822 ave 59822 max 59822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59822 Ave neighs/atom = 515.707 Neighbor list builds = 189 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 : 523457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523457 -2217.5891 -2217.5891 7514.9007 -1697.1124 1671.6791 22570.135 -2217.5891 0 523500 -2217.7164 -2217.7164 335.77313 459.6363 790.93759 -243.25451 -2217.7164 0 523600 -2217.7207 -2217.7207 -134.26245 -503.50207 212.07171 -111.357 -2217.7207 0 523700 -2217.7215 -2217.7215 2.1969835 -0.6926645 -5.5438409 12.827456 -2217.7215 0 523800 -2217.7215 -2217.7215 7.7792268 -5.5123685 9.545624 19.304425 -2217.7215 0 523900 -2217.7215 -2217.7215 0.89956574 0.55850591 1.5118542 0.62833711 -2217.7215 0 524000 -2217.7215 -2217.7215 -0.011152751 -0.019272615 -0.014886533 0.00070089615 -2217.7215 0 524100 -2217.7215 -2217.7215 -0.0053589121 -0.0045489281 -0.0064704384 -0.0050573698 -2217.7215 0 524200 -2217.7215 -2217.7215 -6.0473852e-06 0.00029629755 -0.00044537539 0.00013093569 -2217.7215 0 524299 -2217.7215 -2217.7215 3.2954936e-08 2.2533899e-08 7.2267617e-08 4.0632925e-09 -2217.7215 0 Loop time of 2.16761 on 1 procs for 842 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 = -2217.58912367 -2217.72147717 -2217.72147717 Force two-norm initial, final = 22.5271 1.07572e-10 Force max component initial, final = 21.4348 6.86586e-11 Final line search alpha, max atom move = 1 6.86586e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4971 | 1.4971 | 1.4971 | 0.0 | 69.07 Neigh | 0.40332 | 0.40332 | 0.40332 | 0.0 | 18.61 Comm | 0.082403 | 0.082403 | 0.082403 | 0.0 | 3.80 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.05 Other | | 0.1835 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 225 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524299 -2217.0691 -2217.0691 3503.5738 796.99624 -832.87397 10546.599 -2217.0691 0 524300 -2217.0707 -2217.0707 -2344.6027 -2409.9829 -2885.395 -1738.4302 -2217.0707 0 524400 -2217.0992 -2217.0992 -309.31297 -156.51291 -403.04522 -368.38077 -2217.0992 0 524500 -2217.0994 -2217.0994 -56.307134 -13.578296 -68.405579 -86.937525 -2217.0994 0 524600 -2217.0994 -2217.0994 1.1415072 -3.462759 2.8461401 4.0411406 -2217.0994 0 524700 -2217.0994 -2217.0994 1.4306027 -0.39469644 4.105674 0.58083066 -2217.0994 0 524800 -2217.0994 -2217.0994 0.11796928 0.18408562 -0.064225074 0.2340473 -2217.0994 0 524883 -2217.0994 -2217.0994 0.0064444443 -0.016410646 0.036088763 -0.0003447835 -2217.0994 0 Loop time of 1.2263 on 1 procs for 584 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.06913181 -2217.09943393 -2217.09943393 Force two-norm initial, final = 10.5256 5.86587e-05 Force max component initial, final = 10.0206 3.42975e-05 Final line search alpha, max atom move = 1 3.42975e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85008 | 0.85008 | 0.85008 | 0.0 | 69.32 Neigh | 0.21832 | 0.21832 | 0.21832 | 0.0 | 17.80 Comm | 0.049046 | 0.049046 | 0.049046 | 0.0 | 4.00 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.06 Other | | 0.108 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 185 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524883 -2215.7434 -2215.7434 7277.5643 -1650.0903 1238.9983 22243.785 -2215.7434 0 524900 -2215.8523 -2215.8523 -706.6683 -543.52786 -885.91969 -690.55737 -2215.8523 0 525000 -2215.8687 -2215.8687 -66.669243 -15.262237 -168.60611 -16.139384 -2215.8687 0 525100 -2215.869 -2215.869 -33.522164 -24.963169 -71.081277 -4.5220472 -2215.869 0 525200 -2215.869 -2215.869 -24.741987 -29.954152 -38.065566 -6.2062416 -2215.869 0 525300 -2215.869 -2215.869 1.040363 -2.6269947 2.680304 3.0677796 -2215.869 0 525400 -2215.869 -2215.869 -0.37232847 -0.66553304 -0.31067005 -0.14078232 -2215.869 0 525481 -2215.869 -2215.869 -0.049253376 -0.048251536 -0.10968629 0.010177702 -2215.869 0 Loop time of 1.3092 on 1 procs for 598 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 = -2215.74336317 -2215.86899552 -2215.86899552 Force two-norm initial, final = 22.1584 0.000150737 Force max component initial, final = 21.1391 0.00010428 Final line search alpha, max atom move = 1 0.00010428 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87149 | 0.87149 | 0.87149 | 0.0 | 66.57 Neigh | 0.26684 | 0.26684 | 0.26684 | 0.0 | 20.38 Comm | 0.053568 | 0.053568 | 0.053568 | 0.0 | 4.09 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.05 Other | | 0.1164 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 219 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525481 -2214.6879 -2214.6879 6557.3583 -1583.0684 1233.0531 20022.09 -2214.6879 0 525500 -2214.775 -2214.775 1673.1968 2458.1553 2986.282 -424.84681 -2214.775 0 525600 -2214.7879 -2214.7879 107.88465 220.72407 -139.45792 242.3878 -2214.7879 0 525700 -2214.7884 -2214.7884 -36.427521 -20.113734 -52.784832 -36.383999 -2214.7884 0 525800 -2214.7884 -2214.7884 -10.382453 -9.0898276 4.3925494 -26.45008 -2214.7884 0 525900 -2214.7884 -2214.7884 5.4305418 -11.711103 4.2983023 23.704426 -2214.7884 0 526000 -2214.7884 -2214.7884 -0.62585038 -2.2139997 -3.083734 3.4201826 -2214.7884 0 526100 -2214.7884 -2214.7884 -0.063582449 -0.036312104 -0.098606509 -0.055828736 -2214.7884 0 526151 -2214.7884 -2214.7884 0.085417579 0.071532412 -0.010672017 0.19539234 -2214.7884 0 Loop time of 1.34648 on 1 procs for 670 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.68788044 -2214.78837405 -2214.78837405 Force two-norm initial, final = 19.9335 0.000258053 Force max component initial, final = 19.0363 0.000185769 Final line search alpha, max atom move = 1 0.000185769 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9266 | 0.9266 | 0.9266 | 0.0 | 68.82 Neigh | 0.24182 | 0.24182 | 0.24182 | 0.0 | 17.96 Comm | 0.054971 | 0.054971 | 0.054971 | 0.0 | 4.08 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.06 Other | | 0.1222 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59820 ave 59820 max 59820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59820 Ave neighs/atom = 515.69 Neighbor list builds = 210 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 : 526151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526151 -2213.8049 -2213.8049 5412.5276 -1541.5393 963.4042 16815.718 -2213.8049 0 526200 -2213.8748 -2213.8748 142.55812 624.58985 774.1997 -971.1152 -2213.8748 0 526300 -2213.8774 -2213.8774 7.0336633 -37.125658 -49.719063 107.94571 -2213.8774 0 526400 -2213.8774 -2213.8774 38.423041 -4.8641988 85.174286 34.959034 -2213.8774 0 526500 -2213.8774 -2213.8774 -15.23331 -13.183196 -11.269241 -21.247492 -2213.8774 0 526600 -2213.8774 -2213.8774 2.5610267 2.6556356 2.486573 2.5408715 -2213.8774 0 526700 -2213.8774 -2213.8774 -0.69452805 -0.45072698 -1.6070426 -0.02581456 -2213.8774 0 526800 -2213.8774 -2213.8774 -0.0086705792 -0.013740819 -0.0095055492 -0.0027653694 -2213.8774 0 526900 -2213.8774 -2213.8774 3.4791169e-05 4.9373962e-05 -1.9599235e-06 5.695947e-05 -2213.8774 0 526955 -2213.8774 -2213.8774 1.81299e-07 3.4209916e-07 1.1183104e-07 8.9966801e-08 -2213.8774 0 Loop time of 1.5997 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.80491546 -2213.87743446 -2213.87743446 Force two-norm initial, final = 16.7617 5.11113e-10 Force max component initial, final = 15.9945 3.25527e-10 Final line search alpha, max atom move = 1 3.25527e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1179 | 1.1179 | 1.1179 | 0.0 | 69.88 Neigh | 0.2683 | 0.2683 | 0.2683 | 0.0 | 16.77 Comm | 0.06486 | 0.06486 | 0.06486 | 0.0 | 4.05 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.06 Other | | 0.1475 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 Neighbor list builds = 232 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 : 526955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526955 -2213.0939 -2213.0939 4346.7133 -1346.4661 773.2562 13613.35 -2213.0939 0 527000 -2213.1401 -2213.1401 50.349679 317.76887 -76.249296 -90.470539 -2213.1401 0 527100 -2213.1419 -2213.1419 -62.495119 -149.20632 26.637488 -64.916524 -2213.1419 0 527200 -2213.1419 -2213.1419 6.2680333 7.4680109 4.7199162 6.6161729 -2213.1419 0 527300 -2213.1419 -2213.1419 -2.974129 -7.9090871 -3.2441063 2.2308063 -2213.1419 0 527400 -2213.1419 -2213.1419 -0.026776531 0.034695043 -0.032160056 -0.08286458 -2213.1419 0 527500 -2213.1419 -2213.1419 -0.064616907 -0.15254505 -0.017147312 -0.024158363 -2213.1419 0 527550 -2213.1419 -2213.1419 -0.018689944 -0.020397098 -0.013700167 -0.021972565 -2213.1419 0 Loop time of 1.35018 on 1 procs for 595 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 = -2213.09385579 -2213.14190336 -2213.14190336 Force two-norm initial, final = 13.5751 3.86256e-05 Force max component initial, final = 12.9532 2.0907e-05 Final line search alpha, max atom move = 1 2.0907e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85205 | 0.85205 | 0.85205 | 0.0 | 63.11 Neigh | 0.27493 | 0.27493 | 0.27493 | 0.0 | 20.36 Comm | 0.052181 | 0.052181 | 0.052181 | 0.0 | 3.86 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.05 Other | | 0.1702 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59734 ave 59734 max 59734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59734 Ave neighs/atom = 514.948 Neighbor list builds = 220 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527550 -2212.5525 -2212.5525 3284.8786 -1107.297 561.21452 10400.718 -2212.5525 0 527600 -2212.5797 -2212.5797 -78.513496 -9.8134348 -227.48707 1.7600117 -2212.5797 0 527700 -2212.5809 -2212.5809 14.5809 74.78614 30.439441 -61.48288 -2212.5809 0 527800 -2212.5809 -2212.5809 -17.612776 1.647268 -33.669193 -20.816402 -2212.5809 0 527900 -2212.5809 -2212.5809 -0.57301582 -0.34980166 -1.0818308 -0.28741501 -2212.5809 0 527996 -2212.5809 -2212.5809 -0.22332414 -0.21245389 -0.17028474 -0.2872338 -2212.5809 0 Loop time of 1.28613 on 1 procs for 446 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 = -2212.55250496 -2212.58090097 -2212.58090097 Force two-norm initial, final = 10.3744 0.000869833 Force max component initial, final = 9.89932 0.000273386 Final line search alpha, max atom move = 1 0.000273386 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82827 | 0.82827 | 0.82827 | 0.0 | 64.40 Neigh | 0.30875 | 0.30875 | 0.30875 | 0.0 | 24.01 Comm | 0.041377 | 0.041377 | 0.041377 | 0.0 | 3.22 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.04 Other | | 0.1071 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59721 ave 59721 max 59721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59721 Ave neighs/atom = 514.836 Neighbor list builds = 202 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527996 -2212.1777 -2212.1777 2274.3427 -823.39411 414.92422 7231.4979 -2212.1777 0 528000 -2212.182 -2212.182 -6635.5697 -9928.6826 -10087.037 109.01014 -2212.182 0 528100 -2212.1914 -2212.1914 -179.13058 -159.40721 -422.41141 44.426886 -2212.1914 0 528200 -2212.1916 -2212.1916 -4.2844172 -6.957695 -3.9975763 -1.8979803 -2212.1916 0 528300 -2212.1916 -2212.1916 -1.5245295 -3.3448113 -1.7872687 0.55849157 -2212.1916 0 528347 -2212.1916 -2212.1916 -0.74247462 -0.78149275 -0.52521217 -0.92071896 -2212.1916 0 Loop time of 0.799655 on 1 procs for 351 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 = -2212.17765479 -2212.19157425 -2212.19157425 Force two-norm initial, final = 7.21774 0.0015805 Force max component initial, final = 6.88447 0.000876534 Final line search alpha, max atom move = 1 0.000876534 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48797 | 0.48797 | 0.48797 | 0.0 | 61.02 Neigh | 0.20063 | 0.20063 | 0.20063 | 0.0 | 25.09 Comm | 0.029967 | 0.029967 | 0.029967 | 0.0 | 3.75 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.05 Other | | 0.08061 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 170 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528347 -2211.9661 -2211.9661 1284.7138 -417.4089 222.15997 4049.3904 -2211.9661 0 528400 -2211.9705 -2211.9705 282.16732 254.37916 250.87473 341.24806 -2211.9705 0 528500 -2211.9707 -2211.9707 51.523564 38.249028 57.633654 58.68801 -2211.9707 0 528600 -2211.9707 -2211.9707 3.7001735 0.56675378 13.382794 -2.8490275 -2211.9707 0 528700 -2211.9707 -2211.9707 0.89752198 4.4182751 -4.3114099 2.5857007 -2211.9707 0 528800 -2211.9707 -2211.9707 -0.018515084 -0.0042082101 0.0096510244 -0.060988066 -2211.9707 0 528900 -2211.9707 -2211.9707 -0.0068315287 -0.0043210384 -0.0077087511 -0.0084647966 -2211.9707 0 529000 -2211.9707 -2211.9707 -0.001894408 -0.0025831785 -0.0042490858 0.0011490403 -2211.9707 0 529100 -2211.9707 -2211.9707 -0.00041407714 0.00074522477 0.00065200745 -0.0026394636 -2211.9707 0 529108 -2211.9707 -2211.9707 -0.00068055915 -0.00064214582 -0.00063436105 -0.00076517057 -2211.9707 0 Loop time of 1.36369 on 1 procs for 761 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 = -2211.96607914 -2211.97070223 -2211.97070223 Force two-norm initial, final = 4.04327 1.12895e-06 Force max component initial, final = 3.8557 7.28571e-07 Final line search alpha, max atom move = 1 7.28571e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99437 | 0.99437 | 0.99437 | 0.0 | 72.92 Neigh | 0.17178 | 0.17178 | 0.17178 | 0.0 | 12.60 Comm | 0.050527 | 0.050527 | 0.050527 | 0.0 | 3.71 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.06 Other | | 0.146 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 529108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529108 -2211.9158 -2211.9158 383.28842 -6.2844631 96.26511 1059.8846 -2211.9158 0 529200 -2211.9163 -2211.9163 -82.279947 -54.765381 -96.480496 -95.593963 -2211.9163 0 529300 -2211.9163 -2211.9163 -3.3223033 -3.6048911 -3.883842 -2.4781766 -2211.9163 0 529400 -2211.9163 -2211.9163 -1.3558506 -3.2977219 2.7144925 -3.4843223 -2211.9163 0 529500 -2211.9163 -2211.9163 -1.9772202 -3.1517827 -0.39570869 -2.3841691 -2211.9163 0 529600 -2211.9163 -2211.9163 0.25665674 0.39995114 0.16784939 0.2021697 -2211.9163 0 529700 -2211.9163 -2211.9163 0.0035158766 0.015918583 0.0056510332 -0.011021986 -2211.9163 0 529711 -2211.9163 -2211.9163 0.040145536 0.02805324 0.04626601 0.046117358 -2211.9163 0 Loop time of 1.06487 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.9157693 -2211.91626491 -2211.91626491 Force two-norm initial, final = 1.07606 6.78854e-05 Force max component initial, final = 1.00928 4.40582e-05 Final line search alpha, max atom move = 1 4.40582e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78564 | 0.78564 | 0.78564 | 0.0 | 73.78 Neigh | 0.13747 | 0.13747 | 0.13747 | 0.0 | 12.91 Comm | 0.041567 | 0.041567 | 0.041567 | 0.0 | 3.90 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.06 Other | | 0.0994 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 122 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529711 -2212.0265 -2212.0265 -643.84306 191.29238 -118.35942 -2004.4622 -2212.0265 0 529800 -2212.0277 -2212.0277 -10.310937 -22.524537 -24.426519 16.018244 -2212.0277 0 529900 -2212.0277 -2212.0277 -7.3597362 -5.9753354 2.1632571 -18.26713 -2212.0277 0 530000 -2212.0277 -2212.0277 1.6165642 0.86016243 6.400752 -2.4112218 -2212.0277 0 530100 -2212.0277 -2212.0277 0.20464019 0.19388402 0.236799 0.18323754 -2212.0277 0 530200 -2212.0277 -2212.0277 -0.067621698 -0.17182314 0.053959363 -0.085001315 -2212.0277 0 530240 -2212.0277 -2212.0277 -0.21066975 -0.53623467 -0.050090331 -0.045684254 -2212.0277 0 Loop time of 0.965193 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.02645227 -2212.02772494 -2212.02772494 Force two-norm initial, final = 2.00609 0.000521586 Force max component initial, final = 1.90882 0.000510621 Final line search alpha, max atom move = 1 0.000510621 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67928 | 0.67928 | 0.67928 | 0.0 | 70.38 Neigh | 0.16251 | 0.16251 | 0.16251 | 0.0 | 16.84 Comm | 0.038679 | 0.038679 | 0.038679 | 0.0 | 4.01 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.06 Other | | 0.08403 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59710 ave 59710 max 59710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59710 Ave neighs/atom = 514.741 Neighbor list builds = 147 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530240 -2212.2989 -2212.2989 -1497.3856 600.15511 -247.43822 -4844.8735 -2212.2989 0 530300 -2212.3056 -2212.3056 -58.348126 -158.36966 64.799416 -81.474132 -2212.3056 0 530400 -2212.3058 -2212.3058 -12.189856 -26.241575 -32.233102 21.90511 -2212.3058 0 530500 -2212.3058 -2212.3058 0.98925349 3.5681883 -1.590973 0.99054517 -2212.3058 0 530600 -2212.3058 -2212.3058 -2.4631533 -0.28295884 -4.6629464 -2.4435547 -2212.3058 0 530700 -2212.3058 -2212.3058 -0.026591109 -0.030342507 -0.14040522 0.090974402 -2212.3058 0 530800 -2212.3058 -2212.3058 0.00094330675 0.00058029542 0.00055233442 0.0016972904 -2212.3058 0 530900 -2212.3058 -2212.3058 -2.799202e-05 -4.7476283e-05 -4.3771885e-05 7.272109e-06 -2212.3058 0 531000 -2212.3058 -2212.3058 -4.0964902e-07 -4.0971715e-07 -2.2011696e-07 -5.9911296e-07 -2212.3058 0 531084 -2212.3058 -2212.3058 -7.6522491e-08 -3.3541749e-08 -1.7361168e-07 -2.2414043e-08 -2212.3058 0 Loop time of 1.39338 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.29892563 -2212.30579231 -2212.30579231 Force two-norm initial, final = 4.84299 1.72258e-10 Force max component initial, final = 4.61347 1.65302e-10 Final line search alpha, max atom move = 1 1.65302e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0675 | 1.0675 | 1.0675 | 0.0 | 76.61 Neigh | 0.14188 | 0.14188 | 0.14188 | 0.0 | 10.18 Comm | 0.052706 | 0.052706 | 0.052706 | 0.0 | 3.78 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.06 Other | | 0.1303 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 134 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531084 -2212.7353 -2212.7353 -2425.0725 824.17224 -413.47562 -7685.9141 -2212.7353 0 531100 -2212.7497 -2212.7497 -1452.4181 -2710.2676 -1462.6783 -184.30829 -2212.7497 0 531200 -2212.7524 -2212.7524 192.44946 53.919506 30.122543 493.30633 -2212.7524 0 531300 -2212.7525 -2212.7525 -2.5372489 -0.048760567 -7.2293988 -0.33358716 -2212.7525 0 531400 -2212.7525 -2212.7525 -1.6091865 2.2865612 -2.3778824 -4.7362383 -2212.7525 0 531500 -2212.7525 -2212.7525 1.8861203 2.1699051 1.7251742 1.7632816 -2212.7525 0 531600 -2212.7525 -2212.7525 -0.57243093 -0.85904559 0.15181753 -1.0100647 -2212.7525 0 531700 -2212.7525 -2212.7525 -0.0002588357 -0.0073112613 -0.00079988572 0.0073346399 -2212.7525 0 531760 -2212.7525 -2212.7525 -3.0354201e-05 -7.3181537e-05 -6.6917364e-05 4.9036298e-05 -2212.7525 0 Loop time of 1.49148 on 1 procs for 676 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 = -2212.73526944 -2212.75250968 -2212.75250968 Force two-norm initial, final = 7.66444 2.18993e-07 Force max component initial, final = 7.31797 6.96639e-08 Final line search alpha, max atom move = 1 6.96639e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0462 | 1.0462 | 1.0462 | 0.0 | 70.14 Neigh | 0.24231 | 0.24231 | 0.24231 | 0.0 | 16.25 Comm | 0.079847 | 0.079847 | 0.079847 | 0.0 | 5.35 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.05 Other | | 0.1222 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59774 ave 59774 max 59774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59774 Ave neighs/atom = 515.293 Neighbor list builds = 222 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531760 -2213.3393 -2213.3393 -3363.0997 977.36718 -606.65378 -10460.012 -2213.3393 0 531800 -2213.3698 -2213.3698 -616.80764 -990.10828 -441.18916 -419.12548 -2213.3698 0 531900 -2213.3715 -2213.3715 -8.4191623 -0.35581769 -1.0229475 -23.878722 -2213.3715 0 532000 -2213.3716 -2213.3716 -49.758184 -72.981492 -67.002624 -9.2904376 -2213.3716 0 532100 -2213.3716 -2213.3716 2.1714142 3.4951429 2.5480102 0.47108946 -2213.3716 0 532200 -2213.3716 -2213.3716 1.7547514 2.5091281 0.89539812 1.8597278 -2213.3716 0 532300 -2213.3716 -2213.3716 0.50734905 0.79445793 0.46080497 0.26678424 -2213.3716 0 532400 -2213.3716 -2213.3716 1.158856 0.77813619 2.683774 0.014657836 -2213.3716 0 532500 -2213.3716 -2213.3716 0.48946346 0.63658324 0.42384065 0.40796649 -2213.3716 0 532600 -2213.3716 -2213.3716 0.14418912 0.16032655 0.27349331 -0.0012524944 -2213.3716 0 532700 -2213.3716 -2213.3716 0.48664828 0.83893648 0.60129643 0.019711924 -2213.3716 0 532800 -2213.3716 -2213.3716 0.026776484 0.03617904 0.058616344 -0.014465933 -2213.3716 0 532900 -2213.3716 -2213.3716 -0.0018704166 -0.001699899 -0.00060787878 -0.0033034721 -2213.3716 0 532929 -2213.3716 -2213.3716 0.0039588531 0.00031870879 0.027133203 -0.015575353 -2213.3716 0 Loop time of 2.29796 on 1 procs for 1169 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 = -2213.33930679 -2213.37158585 -2213.37158585 Force two-norm initial, final = 10.4171 2.99369e-05 Force max component initial, final = 9.95742 2.58235e-05 Final line search alpha, max atom move = 1 2.58235e-05 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7079 | 1.7079 | 1.7079 | 0.0 | 74.32 Neigh | 0.28469 | 0.28469 | 0.28469 | 0.0 | 12.39 Comm | 0.11297 | 0.11297 | 0.11297 | 0.0 | 4.92 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.01 Modify | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.05 Other | | 0.1909 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59761 ave 59761 max 59761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59761 Ave neighs/atom = 515.181 Neighbor list builds = 214 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532929 -2214.1144 -2214.1144 -4200.3381 1175.1392 -740.15619 -13035.997 -2214.1144 0 533000 -2214.1646 -2214.1646 161.5477 449.52931 -154.26063 189.37441 -2214.1646 0 533100 -2214.1657 -2214.1657 -1.8256654 -12.529671 14.144642 -7.0919666 -2214.1657 0 533200 -2214.1658 -2214.1658 0.1620789 -2.481345 -2.8270966 5.7946782 -2214.1658 0 533300 -2214.1658 -2214.1658 1.510187 1.4613999 0.97364299 2.0955181 -2214.1658 0 533400 -2214.1658 -2214.1658 -5.1996842 -8.6071752 -3.5158875 -3.4759898 -2214.1658 0 533500 -2214.1658 -2214.1658 0.039968764 -0.87635495 -0.019415718 1.015677 -2214.1658 0 533600 -2214.1658 -2214.1658 0.85774626 1.2008453 0.17112121 1.2012723 -2214.1658 0 533635 -2214.1658 -2214.1658 0.019195011 -0.013021604 0.035035189 0.035571448 -2214.1658 0 Loop time of 1.32427 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 = -2214.11437979 -2214.16576095 -2214.16576095 Force two-norm initial, final = 12.9828 0.000122383 Force max component initial, final = 12.4064 3.38538e-05 Final line search alpha, max atom move = 1 3.38538e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91934 | 0.91934 | 0.91934 | 0.0 | 69.42 Neigh | 0.2394 | 0.2394 | 0.2394 | 0.0 | 18.08 Comm | 0.052089 | 0.052089 | 0.052089 | 0.0 | 3.93 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.06 Other | | 0.1125 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 222 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533635 -2215.0608 -2215.0608 -5003.6122 1322.4732 -886.8433 -15446.466 -2215.0608 0 533700 -2215.1323 -2215.1323 385.72289 952.91717 1.6458447 202.60564 -2215.1323 0 533800 -2215.1344 -2215.1344 6.9889814 -9.702821 25.406723 5.2630423 -2215.1344 0 533900 -2215.1345 -2215.1345 -0.34761206 13.717361 -8.1427816 -6.6174158 -2215.1345 0 534000 -2215.1345 -2215.1345 -7.4039614 1.8126493 -8.0679587 -15.956575 -2215.1345 0 534100 -2215.1345 -2215.1345 0.20695931 -0.87665786 2.2314767 -0.73394092 -2215.1345 0 534200 -2215.1345 -2215.1345 0.28616388 0.033831754 0.37201539 0.45264451 -2215.1345 0 534300 -2215.1345 -2215.1345 0.097732781 -0.073771053 0.082426522 0.28454287 -2215.1345 0 534364 -2215.1345 -2215.1345 -0.27597591 -0.28685171 -0.36733103 -0.17374501 -2215.1345 0 Loop time of 1.39563 on 1 procs for 729 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 = -2215.06082828 -2215.13446587 -2215.13446587 Force two-norm initial, final = 15.3831 0.000473915 Force max component initial, final = 14.6957 0.00034936 Final line search alpha, max atom move = 1 0.00034936 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9458 | 0.9458 | 0.9458 | 0.0 | 67.77 Neigh | 0.25673 | 0.25673 | 0.25673 | 0.0 | 18.40 Comm | 0.062643 | 0.062643 | 0.062643 | 0.0 | 4.49 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.07 Other | | 0.1293 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 192 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534364 -2216.1703 -2216.1703 -5786.3245 1347.0605 -1014.3886 -17691.645 -2216.1703 0 534400 -2216.2607 -2216.2607 142.15067 1826.5086 -1980.3023 580.24562 -2216.2607 0 534500 -2216.2676 -2216.2676 84.054882 141.30159 73.930487 36.932566 -2216.2676 0 534600 -2216.2679 -2216.2679 -15.011519 14.522754 -39.180493 -20.376819 -2216.2679 0 534700 -2216.2679 -2216.2679 -20.961009 -49.506507 0.70718083 -14.083701 -2216.2679 0 534800 -2216.2679 -2216.2679 0.001274275 0.0046187725 0.0010463678 -0.0018423154 -2216.2679 0 534900 -2216.2679 -2216.2679 -0.00031819665 0.00028931859 -0.0006275063 -0.00061640225 -2216.2679 0 534993 -2216.2679 -2216.2679 -2.6975433e-06 3.2341371e-05 -2.3340046e-05 -1.7093955e-05 -2216.2679 0 Loop time of 1.14395 on 1 procs for 629 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.1703266 -2216.26790209 -2216.26790209 Force two-norm initial, final = 17.602 4.17113e-08 Force max component initial, final = 16.8254 3.07422e-08 Final line search alpha, max atom move = 1 3.07422e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79045 | 0.79045 | 0.79045 | 0.0 | 69.10 Neigh | 0.21215 | 0.21215 | 0.21215 | 0.0 | 18.55 Comm | 0.045108 | 0.045108 | 0.045108 | 0.0 | 3.94 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.06 Other | | 0.09539 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 208 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534993 -2217.4203 -2217.4203 -6251.3204 1324.6907 -1044.1393 -19034.513 -2217.4203 0 535000 -2217.4996 -2217.4996 854.97402 1350.9579 -76.322578 1290.2867 -2217.4996 0 535100 -2217.5364 -2217.5364 178.32701 82.970791 -26.847036 478.85728 -2217.5364 0 535200 -2217.5374 -2217.5374 -12.430065 -87.798734 -13.839329 64.347868 -2217.5374 0 535300 -2217.5374 -2217.5374 -0.29835123 -7.8862908 2.0550736 4.9361635 -2217.5374 0 535400 -2217.5374 -2217.5374 5.867354 3.8496031 9.8152973 3.9371616 -2217.5374 0 535500 -2217.5374 -2217.5374 -0.35982337 -0.10534155 -0.68603279 -0.28809578 -2217.5374 0 535543 -2217.5374 -2217.5374 -0.23530406 -0.33164873 -0.094740045 -0.27952342 -2217.5374 0 Loop time of 1.20354 on 1 procs for 550 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 = -2217.42026405 -2217.53738235 -2217.53738235 Force two-norm initial, final = 18.9525 0.00044818 Force max component initial, final = 18.0947 0.000315097 Final line search alpha, max atom move = 1 0.000315097 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80821 | 0.80821 | 0.80821 | 0.0 | 67.15 Neigh | 0.2333 | 0.2333 | 0.2333 | 0.0 | 19.38 Comm | 0.043795 | 0.043795 | 0.043795 | 0.0 | 3.64 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.05 Other | | 0.1175 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 Neighbor list builds = 214 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535543 -2218.7567 -2218.7567 -6564.4209 1075.4041 -1023.058 -19745.609 -2218.7567 0 535600 -2218.8805 -2218.8805 40.464106 -217.07146 -49.601562 388.06534 -2218.8805 0 535700 -2218.8845 -2218.8845 -18.869743 -12.597623 -26.454852 -17.556753 -2218.8845 0 535800 -2218.8845 -2218.8845 2.0107033 0.66675491 4.0863055 1.2790494 -2218.8845 0 535900 -2218.8845 -2218.8845 -0.76154009 -0.12445349 2.8367252 -4.996892 -2218.8845 0 536000 -2218.8845 -2218.8845 -0.85262626 0.080231033 -3.3211043 0.68299454 -2218.8845 0 536100 -2218.8845 -2218.8845 0.80524312 0.7141889 2.109332 -0.40779159 -2218.8845 0 536200 -2218.8845 -2218.8845 -0.16251437 -0.4546951 0.07108366 -0.10393167 -2218.8845 0 536300 -2218.8845 -2218.8845 0.0039474562 0.025221525 0.020791267 -0.034170424 -2218.8845 0 536400 -2218.8845 -2218.8845 2.9578218e-05 -8.3255339e-05 -1.5603523e-05 0.00018759352 -2218.8845 0 536500 -2218.8845 -2218.8845 5.8035745e-07 -3.3772385e-07 1.4329437e-06 6.4585255e-07 -2218.8845 0 536531 -2218.8845 -2218.8845 -2.1750878e-07 -5.3099203e-07 -1.2735042e-06 1.1519699e-06 -2218.8845 0 Loop time of 2.16583 on 1 procs for 988 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 = -2218.75668872 -2218.88448767 -2218.88448767 Force two-norm initial, final = 19.647 1.78658e-09 Force max component initial, final = 18.762 1.20958e-09 Final line search alpha, max atom move = 1 1.20958e-09 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6479 | 1.6479 | 1.6479 | 0.0 | 76.09 Neigh | 0.22018 | 0.22018 | 0.22018 | 0.0 | 10.17 Comm | 0.10426 | 0.10426 | 0.10426 | 0.0 | 4.81 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.05 Other | | 0.1922 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 204 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536531 -2220.0824 -2220.0824 -6356.1996 754.7232 -878.89793 -18944.424 -2220.0824 0 536600 -2220.1984 -2220.1984 -100.77114 -195.54546 -256.15377 149.3858 -2220.1984 0 536700 -2220.202 -2220.202 12.630383 15.398083 -25.003655 47.496722 -2220.202 0 536800 -2220.2021 -2220.2021 1.4450882 1.2903459 2.8492239 0.19569486 -2220.2021 0 536900 -2220.2021 -2220.2021 -5.3279111 -4.4302689 -20.03555 8.4820854 -2220.2021 0 537000 -2220.2021 -2220.2021 1.8289164 1.4751377 2.1757201 1.8358915 -2220.2021 0 537100 -2220.2021 -2220.2021 0.042809143 0.23098627 -0.047967161 -0.054591678 -2220.2021 0 537200 -2220.2021 -2220.2021 0.0032028676 0.003240007 0.0032710356 0.0030975602 -2220.2021 0 537207 -2220.2021 -2220.2021 -0.013726797 -0.014707632 -0.012449212 -0.014023548 -2220.2021 0 Loop time of 1.39518 on 1 procs for 676 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 = -2220.08237518 -2220.20207001 -2220.20207001 Force two-norm initial, final = 18.8471 2.2849e-05 Force max component initial, final = 17.9923 1.39605e-05 Final line search alpha, max atom move = 1 1.39605e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9105 | 0.9105 | 0.9105 | 0.0 | 65.26 Neigh | 0.30682 | 0.30682 | 0.30682 | 0.0 | 21.99 Comm | 0.068893 | 0.068893 | 0.068893 | 0.0 | 4.94 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.05 Other | | 0.1081 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 231 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537207 -2221.2427 -2221.2427 -5462.3872 207.36149 -526.04429 -16068.479 -2221.2427 0 537300 -2221.3276 -2221.3276 98.165748 -126.86064 104.13391 317.22397 -2221.3276 0 537400 -2221.3293 -2221.3293 70.873138 56.459383 70.106275 86.053756 -2221.3293 0 537500 -2221.3293 -2221.3293 8.2447413 -6.9844645 35.885618 -4.1669297 -2221.3293 0 537600 -2221.3294 -2221.3294 -14.942929 -16.835331 4.3391212 -32.332577 -2221.3294 0 537700 -2221.3294 -2221.3294 -8.5952823 -20.443108 -2.2148342 -3.1279046 -2221.3294 0 537800 -2221.3294 -2221.3294 0.029526271 0.012580006 -0.0027329515 0.07873176 -2221.3294 0 537900 -2221.3294 -2221.3294 -0.00031152006 -0.0031176477 0.0028225151 -0.00063942756 -2221.3294 0 537933 -2221.3294 -2221.3294 -0.00052854641 -0.00051102179 -0.00055744632 -0.0005171711 -2221.3294 0 Loop time of 1.71716 on 1 procs for 726 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 = -2221.24271114 -2221.32935482 -2221.32935482 Force two-norm initial, final = 15.9834 1.30497e-06 Force max component initial, final = 15.2542 5.29029e-07 Final line search alpha, max atom move = 1 5.29029e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1322 | 1.1322 | 1.1322 | 0.0 | 65.93 Neigh | 0.35849 | 0.35849 | 0.35849 | 0.0 | 20.88 Comm | 0.061308 | 0.061308 | 0.061308 | 0.0 | 3.57 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.05 Other | | 0.1641 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 Neighbor list builds = 260 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537933 -2222.0344 -2222.0344 -3690.5758 -368.19461 45.701957 -10749.235 -2222.0344 0 538000 -2222.0722 -2222.0722 -300.45542 87.267815 290.42576 -1279.0598 -2222.0722 0 538100 -2222.0731 -2222.0731 242.87389 356.11091 272.77791 99.732832 -2222.0731 0 538200 -2222.0732 -2222.0732 -15.554729 -35.405814 0.82140174 -12.079774 -2222.0732 0 538300 -2222.0732 -2222.0732 -6.7293996 0.77951157 -8.2464464 -12.721264 -2222.0732 0 538400 -2222.0732 -2222.0732 1.6626191 -1.1547378 6.9723455 -0.8297504 -2222.0732 0 538500 -2222.0732 -2222.0732 -0.45634255 -3.4309129 2.0830574 -0.021172204 -2222.0732 0 538600 -2222.0732 -2222.0732 0.28044785 -0.16206602 0.69313305 0.31027651 -2222.0732 0 538700 -2222.0732 -2222.0732 -0.0085909492 -0.0054419711 -0.0073961457 -0.012934731 -2222.0732 0 538706 -2222.0732 -2222.0732 -0.0086064027 -0.0092000972 -0.0096092318 -0.007009879 -2222.0732 0 Loop time of 1.65379 on 1 procs for 773 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.03436432 -2222.07319752 -2222.07319752 Force two-norm initial, final = 10.7045 1.8563e-05 Force max component initial, final = 10.2008 9.11697e-06 Final line search alpha, max atom move = 1 9.11697e-06 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1036 | 1.1036 | 1.1036 | 0.0 | 66.73 Neigh | 0.33636 | 0.33636 | 0.33636 | 0.0 | 20.34 Comm | 0.067668 | 0.067668 | 0.067668 | 0.0 | 4.09 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.06 Other | | 0.145 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59866 ave 59866 max 59866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59866 Ave neighs/atom = 516.086 Neighbor list builds = 272 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538706 -2222.2753 -2222.2753 -1093.1071 -1059.4254 808.69287 -3028.5889 -2222.2753 0 538800 -2222.2799 -2222.2799 -33.992134 -19.527341 -38.103966 -44.345095 -2222.2799 0 538900 -2222.28 -2222.28 -6.0516466 -11.171463 -1.6572011 -5.3262758 -2222.28 0 539000 -2222.28 -2222.28 1.697853 1.6175001 2.1386267 1.3374323 -2222.28 0 539100 -2222.28 -2222.28 4.524746 -2.0194708 5.6876537 9.9060551 -2222.28 0 539200 -2222.28 -2222.28 -1.1853385 -1.8324805 -0.29709836 -1.4264367 -2222.28 0 539300 -2222.28 -2222.28 0.19204318 0.67798091 0.13187919 -0.23373055 -2222.28 0 539400 -2222.28 -2222.28 -0.0012793923 -0.018672576 -0.026604993 0.041439392 -2222.28 0 539500 -2222.28 -2222.28 -5.5687981e-05 -5.2832777e-05 -6.4568848e-05 -4.9662318e-05 -2222.28 0 539584 -2222.28 -2222.28 9.0964396e-08 -1.0586201e-06 -4.7271228e-07 1.8042256e-06 -2222.28 0 Loop time of 2.66236 on 1 procs for 878 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 = -2222.27526973 -2222.27998901 -2222.27998901 Force two-norm initial, final = 3.34258 2.10239e-09 Force max component initial, final = 2.87341 1.71181e-09 Final line search alpha, max atom move = 1 1.71181e-09 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9669 | 1.9669 | 1.9669 | 0.0 | 73.88 Neigh | 0.29209 | 0.29209 | 0.29209 | 0.0 | 10.97 Comm | 0.10872 | 0.10872 | 0.10872 | 0.0 | 4.08 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.04 Other | | 0.2935 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59848 ave 59848 max 59848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59848 Ave neighs/atom = 515.931 Neighbor list builds = 200 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539584 -2221.9131 -2221.9131 1827.4962 -1686.2692 1617.7147 5551.0431 -2221.9131 0 539600 -2221.9222 -2221.9222 1507.8029 2836.9313 1367.4379 319.0396 -2221.9222 0 539700 -2221.9239 -2221.9239 16.887403 11.282215 10.663403 28.716592 -2221.9239 0 539800 -2221.924 -2221.924 -12.042522 -37.442506 -11.984602 13.299543 -2221.924 0 539900 -2221.924 -2221.924 -1.4163202 -10.881745 4.3252839 2.3075001 -2221.924 0 540000 -2221.924 -2221.924 -0.35424955 2.5552153 1.6345429 -5.2525069 -2221.924 0 540100 -2221.924 -2221.924 -0.82721304 0.1452623 -1.0792994 -1.547602 -2221.924 0 540161 -2221.924 -2221.924 -0.22802368 -0.051081543 -0.54025675 -0.092732749 -2221.924 0 Loop time of 1.11125 on 1 procs for 577 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.91306806 -2221.92403658 -2221.92403658 Force two-norm initial, final = 5.99258 0.000541992 Force max component initial, final = 5.26628 0.000512561 Final line search alpha, max atom move = 1 0.000512561 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74813 | 0.74813 | 0.74813 | 0.0 | 67.32 Neigh | 0.22571 | 0.22571 | 0.22571 | 0.0 | 20.31 Comm | 0.045541 | 0.045541 | 0.045541 | 0.0 | 4.10 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.05 Other | | 0.0911 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59887 ave 59887 max 59887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59887 Ave neighs/atom = 516.267 Neighbor list builds = 216 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 : 540161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540161 -2221.0726 -2221.0726 4383.9402 -2127.1711 2308.2261 12970.766 -2221.0726 0 540200 -2221.118 -2221.118 -110.27046 -249.14545 82.236592 -163.90252 -2221.118 0 540300 -2221.1213 -2221.1213 193.43125 225.57177 167.43861 187.28337 -2221.1213 0 540400 -2221.1215 -2221.1215 -6.5894734 -9.7131683 1.8444283 -11.89968 -2221.1215 0 540500 -2221.1215 -2221.1215 -1.5664631 -3.903234 -5.9853209 5.1891655 -2221.1215 0 540600 -2221.1215 -2221.1215 -3.3839224 -3.0966908 -1.5568279 -5.4982486 -2221.1215 0 540700 -2221.1215 -2221.1215 -0.15900651 0.45416475 -1.1473418 0.21615753 -2221.1215 0 540800 -2221.1215 -2221.1215 0.18115496 0.22042089 -0.8486271 1.1716711 -2221.1215 0 540900 -2221.1215 -2221.1215 -0.27967513 0.15064111 -0.01482506 -0.97484144 -2221.1215 0 541000 -2221.1215 -2221.1215 0.0028650446 0.0045733764 0.0010948067 0.0029269505 -2221.1215 0 541100 -2221.1215 -2221.1215 2.2785234e-06 -2.2226946e-05 -2.3253043e-05 5.2315559e-05 -2221.1215 0 541114 -2221.1215 -2221.1215 4.1665651e-06 9.1525514e-06 8.2878012e-06 -4.9406573e-06 -2221.1215 0 Loop time of 1.67836 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 = -2221.07263234 -2221.12148178 -2221.12148178 Force two-norm initial, final = 13.2465 1.41177e-08 Force max component initial, final = 12.3067 8.68742e-09 Final line search alpha, max atom move = 1 8.68742e-09 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2326 | 1.2326 | 1.2326 | 0.0 | 73.44 Neigh | 0.22977 | 0.22977 | 0.22977 | 0.0 | 13.69 Comm | 0.065171 | 0.065171 | 0.065171 | 0.0 | 3.88 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.06 Other | | 0.1497 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59855 ave 59855 max 59855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59855 Ave neighs/atom = 515.991 Neighbor list builds = 213 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541114 -2219.9735 -2219.9735 5949.2797 -2357.1881 2574.1495 17630.878 -2219.9735 0 541200 -2220.0585 -2220.0585 85.93455 -1564.8516 595.33947 1227.3158 -2220.0585 0 541300 -2220.0593 -2220.0593 -35.16242 -105.82718 -23.938945 24.278869 -2220.0593 0 541400 -2220.0593 -2220.0593 2.4203096 6.6592792 -5.3950102 5.9966597 -2220.0593 0 541500 -2220.0593 -2220.0593 0.23258279 0.25155969 0.75843246 -0.31224379 -2220.0593 0 541600 -2220.0593 -2220.0593 0.8939213 0.9232991 0.93240776 0.82605703 -2220.0593 0 541700 -2220.0593 -2220.0593 0.019330314 0.14358901 0.082437969 -0.16803603 -2220.0593 0 541800 -2220.0593 -2220.0593 -0.039851065 -0.03764501 -0.024857239 -0.057050947 -2220.0593 0 541900 -2220.0593 -2220.0593 0.0015655156 0.010804811 -0.0066553633 0.00054709878 -2220.0593 0 542000 -2220.0593 -2220.0593 1.5845645e-05 -2.0204986e-05 3.080627e-06 6.4661295e-05 -2220.0593 0 542087 -2220.0593 -2220.0593 -8.1336093e-06 -2.2016057e-05 1.4075063e-05 -1.6459833e-05 -2220.0593 0 Loop time of 1.8869 on 1 procs for 973 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 = -2219.97350152 -2220.05931926 -2220.05931926 Force two-norm initial, final = 17.8402 3.00774e-08 Force max component initial, final = 16.7324 2.09044e-08 Final line search alpha, max atom move = 1 2.09044e-08 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4092 | 1.4092 | 1.4092 | 0.0 | 74.68 Neigh | 0.23952 | 0.23952 | 0.23952 | 0.0 | 12.69 Comm | 0.091536 | 0.091536 | 0.091536 | 0.0 | 4.85 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.05 Other | | 0.1455 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59847 ave 59847 max 59847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59847 Ave neighs/atom = 515.922 Neighbor list builds = 192 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542087 -2218.8091 -2218.8091 6568.2292 -2417.0709 2578.0751 19543.683 -2218.8091 0 542100 -2218.8917 -2218.8917 974.73262 1206.482 1153.345 564.37087 -2218.8917 0 542200 -2218.9105 -2218.9105 -241.36936 -927.70085 -600.99793 804.59071 -2218.9105 0 542300 -2218.9112 -2218.9112 -6.329993 -4.4754875 -11.838655 -2.6758365 -2218.9112 0 542400 -2218.9113 -2218.9113 -32.272899 -53.34113 -22.21887 -21.258698 -2218.9113 0 542500 -2218.9113 -2218.9113 -39.365444 -44.367488 -17.995912 -55.732931 -2218.9113 0 542600 -2218.9113 -2218.9113 -0.62962993 -0.60313182 -0.48972876 -0.79602922 -2218.9113 0 542700 -2218.9113 -2218.9113 2.9960134 3.3298671 4.0426402 1.615533 -2218.9113 0 542800 -2218.9113 -2218.9113 0.43295799 0.29962209 0.4489195 0.55033239 -2218.9113 0 542900 -2218.9113 -2218.9113 0.00021659355 0.00046634692 0.00059288258 -0.00040944885 -2218.9113 0 543000 -2218.9113 -2218.9113 1.0224777e-07 1.3098558e-07 1.73986e-07 1.771736e-09 -2218.9113 0 543081 -2218.9113 -2218.9113 1.2174757e-08 4.1693412e-09 1.0592944e-08 2.1761986e-08 -2218.9113 0 Loop time of 1.70764 on 1 procs for 994 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.80910078 -2218.91127466 -2218.91127466 Force two-norm initial, final = 19.7039 3.27029e-11 Force max component initial, final = 18.554 2.06588e-11 Final line search alpha, max atom move = 1 2.06588e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2457 | 1.2457 | 1.2457 | 0.0 | 72.95 Neigh | 0.24411 | 0.24411 | 0.24411 | 0.0 | 14.30 Comm | 0.067254 | 0.067254 | 0.067254 | 0.0 | 3.94 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.06 Other | | 0.1493 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59859 ave 59859 max 59859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59859 Ave neighs/atom = 516.026 Neighbor list builds = 228 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543081 -2217.7048 -2217.7048 6375.9633 -2381.4549 2369.9018 19139.443 -2217.7048 0 543100 -2217.7901 -2217.7901 596.08678 959.29395 -414.18818 1243.1546 -2217.7901 0 543200 -2217.8009 -2217.8009 97.692526 -237.18609 -298.6309 828.89457 -2217.8009 0 543300 -2217.8016 -2217.8016 14.055025 -74.625332 44.640351 72.150056 -2217.8016 0 543400 -2217.8016 -2217.8016 1.7301181 11.905773 -10.981795 4.2663773 -2217.8016 0 543500 -2217.8016 -2217.8016 3.4812804 2.7811 1.5533851 6.1093562 -2217.8016 0 543600 -2217.8016 -2217.8016 -0.61070394 -0.52314355 -0.45944008 -0.84952818 -2217.8016 0 543677 -2217.8016 -2217.8016 -0.16510025 0.20635452 -0.49476694 -0.20688834 -2217.8016 0 Loop time of 1.13113 on 1 procs for 596 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.70478927 -2217.80158728 -2217.80158728 Force two-norm initial, final = 19.2755 0.000702653 Force max component initial, final = 18.1773 0.000470045 Final line search alpha, max atom move = 1 0.000470045 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73291 | 0.73291 | 0.73291 | 0.0 | 64.79 Neigh | 0.26345 | 0.26345 | 0.26345 | 0.0 | 23.29 Comm | 0.047289 | 0.047289 | 0.047289 | 0.0 | 4.18 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.05 Other | | 0.08672 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59867 ave 59867 max 59867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59867 Ave neighs/atom = 516.095 Neighbor list builds = 259 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543677 -2216.7242 -2216.7242 5841.5876 -2089.4829 2047.6906 17566.555 -2216.7242 0 543700 -2216.7955 -2216.7955 -1442.5003 -1835.3071 -1551.3692 -940.82443 -2216.7955 0 543800 -2216.8043 -2216.8043 -12.572063 -29.403521 -12.106355 3.793686 -2216.8043 0 543900 -2216.8044 -2216.8044 5.876922 5.4144293 10.239887 1.9764499 -2216.8044 0 544000 -2216.8044 -2216.8044 -3.3981781 -3.3547924 -1.7918609 -5.0478811 -2216.8044 0 544100 -2216.8044 -2216.8044 -1.1875569 -0.75442318 -0.79161849 -2.0166291 -2216.8044 0 544198 -2216.8044 -2216.8044 -0.16799702 -0.53797858 -0.017176227 0.051163748 -2216.8044 0 Loop time of 1.04975 on 1 procs for 521 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 = -2216.72420932 -2216.80437613 -2216.80437613 Force two-norm initial, final = 17.6464 0.000710539 Force max component initial, final = 16.6898 0.000511353 Final line search alpha, max atom move = 1 0.000511353 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69158 | 0.69158 | 0.69158 | 0.0 | 65.88 Neigh | 0.21452 | 0.21452 | 0.21452 | 0.0 | 20.43 Comm | 0.042544 | 0.042544 | 0.042544 | 0.0 | 4.05 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.05 Other | | 0.1004 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59870 ave 59870 max 59870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59870 Ave neighs/atom = 516.121 Neighbor list builds = 197 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544198 -2215.9007 -2215.9007 4906.8164 -1839.2386 1685.5118 14874.176 -2215.9007 0 544200 -2215.9048 -2215.9048 519.42921 2421.21 1700.6172 -2563.5395 -2215.9048 0 544300 -2215.9587 -2215.9587 -96.143541 117.51252 -347.2985 -58.644644 -2215.9587 0 544400 -2215.9589 -2215.9589 -22.805697 2.1690506 8.7669759 -79.353117 -2215.9589 0 544500 -2215.9589 -2215.9589 -2.1212733 -2.9741667 -2.9987779 -0.39087533 -2215.9589 0 544600 -2215.9589 -2215.9589 0.10283031 -0.99227917 -1.5688538 2.8696239 -2215.9589 0 544700 -2215.9589 -2215.9589 -0.71258907 -3.9097045 2.2095935 -0.43765613 -2215.9589 0 544800 -2215.9589 -2215.9589 0.001653589 0.0027915987 -0.0078691445 0.010038313 -2215.9589 0 544878 -2215.9589 -2215.9589 -9.3944916e-05 -0.00013582722 -0.00025974502 0.00011373749 -2215.9589 0 Loop time of 1.27548 on 1 procs for 680 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.90066225 -2215.95894938 -2215.95894938 Force two-norm initial, final = 14.9476 7.6804e-07 Force max component initial, final = 14.137 2.4694e-07 Final line search alpha, max atom move = 1 2.4694e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88618 | 0.88618 | 0.88618 | 0.0 | 69.48 Neigh | 0.22849 | 0.22849 | 0.22849 | 0.0 | 17.91 Comm | 0.051604 | 0.051604 | 0.051604 | 0.0 | 4.05 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.06 Other | | 0.1083 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 219 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544878 -2215.2452 -2215.2452 3923.1488 -1475.3884 1322.6764 11922.159 -2215.2452 0 544900 -2215.2791 -2215.2791 506.79551 68.867978 907.32992 544.18865 -2215.2791 0 545000 -2215.283 -2215.283 150.2876 207.97192 113.34379 129.54709 -2215.283 0 545100 -2215.283 -2215.283 14.266789 51.01982 27.726635 -35.946087 -2215.283 0 545200 -2215.283 -2215.283 -0.98894344 -3.1105589 -2.2573777 2.4011063 -2215.283 0 545300 -2215.283 -2215.283 -0.12527593 -0.1274235 0.10134636 -0.34975067 -2215.283 0 545400 -2215.283 -2215.283 0.051502553 -0.35256645 0.52668141 -0.019607301 -2215.283 0 545462 -2215.283 -2215.283 0.051869984 -0.12406705 0.29258656 -0.012909555 -2215.283 0 Loop time of 1.03345 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.24521661 -2215.28301546 -2215.28301546 Force two-norm initial, final = 11.9752 0.000338572 Force max component initial, final = 11.3348 0.000278236 Final line search alpha, max atom move = 1 0.000278236 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72991 | 0.72991 | 0.72991 | 0.0 | 70.63 Neigh | 0.17334 | 0.17334 | 0.17334 | 0.0 | 16.77 Comm | 0.041549 | 0.041549 | 0.041549 | 0.0 | 4.02 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.06 Other | | 0.08794 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59815 ave 59815 max 59815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59815 Ave neighs/atom = 515.647 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 : 545462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545462 -2214.7622 -2214.7622 2917.4241 -1150.7741 980.08712 8922.9593 -2214.7622 0 545500 -2214.782 -2214.782 239.26555 79.218954 342.15155 296.42613 -2214.782 0 545600 -2214.7832 -2214.7832 -130.53343 -273.51046 -222.14015 104.05033 -2214.7832 0 545700 -2214.7832 -2214.7832 11.750162 21.529163 -15.903156 29.624481 -2214.7832 0 545800 -2214.7832 -2214.7832 -6.4269539 -7.4862554 -5.0887785 -6.7058277 -2214.7832 0 545900 -2214.7832 -2214.7832 -0.75153755 -0.68119506 -0.81272521 -0.76069237 -2214.7832 0 546000 -2214.7832 -2214.7832 0.10601898 0.21775637 -0.091772119 0.1920727 -2214.7832 0 546100 -2214.7832 -2214.7832 0.024140765 0.0091271815 0.084453139 -0.021158026 -2214.7832 0 546148 -2214.7832 -2214.7832 0.010450357 -0.00083393785 0.03002993 0.0021550776 -2214.7832 0 Loop time of 1.34408 on 1 procs for 686 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 = -2214.76217661 -2214.78324172 -2214.78324172 Force two-norm initial, final = 8.9572 3.8903e-05 Force max component initial, final = 8.48555 2.85629e-05 Final line search alpha, max atom move = 1 2.85629e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9644 | 0.9644 | 0.9644 | 0.0 | 71.75 Neigh | 0.22253 | 0.22253 | 0.22253 | 0.0 | 16.56 Comm | 0.048846 | 0.048846 | 0.048846 | 0.0 | 3.63 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.05 Other | | 0.1074 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59793 ave 59793 max 59793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59793 Ave neighs/atom = 515.457 Neighbor list builds = 183 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546148 -2214.4523 -2214.4523 1880.4499 -697.43992 641.8943 5696.8954 -2214.4523 0 546200 -2214.4609 -2214.4609 67.330377 41.136016 110.47588 50.379232 -2214.4609 0 546300 -2214.4612 -2214.4612 29.75931 94.017979 -33.946315 29.206266 -2214.4612 0 546400 -2214.4612 -2214.4612 7.1710518 30.036184 -12.775868 4.2528399 -2214.4612 0 546500 -2214.4612 -2214.4612 0.19818323 0.31278484 0.31329789 -0.031533033 -2214.4612 0 546600 -2214.4612 -2214.4612 -0.08395922 -0.053893079 0.17381441 -0.37179899 -2214.4612 0 546700 -2214.4612 -2214.4612 0.012574951 -0.007751197 0.027681782 0.017794267 -2214.4612 0 Loop time of 1.12141 on 1 procs for 552 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 = -2214.45226796 -2214.46118805 -2214.46118805 Force two-norm initial, final = 5.7205 7.50356e-05 Force max component initial, final = 5.41869 2.6333e-05 Final line search alpha, max atom move = 1 2.6333e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82907 | 0.82907 | 0.82907 | 0.0 | 73.93 Neigh | 0.16858 | 0.16858 | 0.16858 | 0.0 | 15.03 Comm | 0.039503 | 0.039503 | 0.039503 | 0.0 | 3.52 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.05 Other | | 0.08357 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 160 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546700 -2214.315 -2214.315 802.37011 -338.57943 221.11825 2524.5715 -2214.315 0 546800 -2214.3169 -2214.3169 7.3543119 -35.205659 62.001433 -4.7328378 -2214.3169 0 546900 -2214.3169 -2214.3169 4.0739846 2.750665 5.4048197 4.0664692 -2214.3169 0 547000 -2214.3169 -2214.3169 -0.079242217 -6.899238 0.31371529 6.3477961 -2214.3169 0 547100 -2214.3169 -2214.3169 0.053625008 0.006769495 -0.21948628 0.37359181 -2214.3169 0 547200 -2214.3169 -2214.3169 -0.095232176 -0.14591516 -0.10747091 -0.032310459 -2214.3169 0 547300 -2214.3169 -2214.3169 -0.042634205 0.029665999 -0.024892058 -0.13267656 -2214.3169 0 547400 -2214.3169 -2214.3169 -0.0040499617 -0.014314334 -0.03375946 0.035923909 -2214.3169 0 547474 -2214.3169 -2214.3169 -0.0039574375 -0.0033214249 -0.0039236167 -0.0046272708 -2214.3169 0 Loop time of 1.31004 on 1 procs for 774 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.31495612 -2214.31692909 -2214.31692909 Force two-norm initial, final = 2.54367 8.06823e-06 Force max component initial, final = 2.4016 4.40186e-06 Final line search alpha, max atom move = 1 4.40186e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98679 | 0.98679 | 0.98679 | 0.0 | 75.32 Neigh | 0.15057 | 0.15057 | 0.15057 | 0.0 | 11.49 Comm | 0.051059 | 0.051059 | 0.051059 | 0.0 | 3.90 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.06 Other | | 0.1206 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59761 ave 59761 max 59761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59761 Ave neighs/atom = 515.181 Neighbor list builds = 144 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 : 547474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547474 -2214.3496 -2214.3496 -204.38773 75.639064 -109.08197 -579.72029 -2214.3496 0 547500 -2214.3498 -2214.3498 104.2911 103.81985 124.35308 84.70038 -2214.3498 0 547600 -2214.3499 -2214.3499 -32.60328 -27.785373 -82.520895 12.496429 -2214.3499 0 547700 -2214.3499 -2214.3499 5.0530951 2.8743755 -0.51773522 12.802645 -2214.3499 0 547800 -2214.3499 -2214.3499 0.48924565 0.4259809 1.6582173 -0.61646124 -2214.3499 0 547900 -2214.3499 -2214.3499 -0.17718003 -0.28331682 0.38918545 -0.63740872 -2214.3499 0 548000 -2214.3499 -2214.3499 0.22885456 0.31031964 0.073901013 0.30234302 -2214.3499 0 548100 -2214.3499 -2214.3499 0.12544549 0.19576491 0.047024119 0.13354745 -2214.3499 0 548200 -2214.3499 -2214.3499 0.012914189 0.084544518 -0.048861747 0.0030597971 -2214.3499 0 548285 -2214.3499 -2214.3499 -0.0026124817 -0.022858216 0.010654157 0.0043666137 -2214.3499 0 Loop time of 1.40972 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.34957984 -2214.3498726 -2214.3498726 Force two-norm initial, final = 0.630712 2.49074e-05 Force max component initial, final = 0.551512 2.17456e-05 Final line search alpha, max atom move = 1 2.17456e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0509 | 1.0509 | 1.0509 | 0.0 | 74.54 Neigh | 0.17317 | 0.17317 | 0.17317 | 0.0 | 12.28 Comm | 0.055105 | 0.055105 | 0.055105 | 0.0 | 3.91 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.06 Other | | 0.1296 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 156 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548285 -2214.5559 -2214.5559 -1212.4401 461.60407 -422.23509 -3676.6894 -2214.5559 0 548300 -2214.5589 -2214.5589 -35.443633 -43.12441 535.23192 -598.43841 -2214.5589 0 548400 -2214.5597 -2214.5597 -67.237864 3.4490071 -195.50377 -9.6588276 -2214.5597 0 548500 -2214.5597 -2214.5597 9.7257568 16.801443 6.0292057 6.3466217 -2214.5597 0 548600 -2214.5597 -2214.5597 1.5422477 1.9123679 1.3839746 1.3304007 -2214.5597 0 548700 -2214.5597 -2214.5597 -0.55698059 -3.2412232 1.1040921 0.4661893 -2214.5597 0 548800 -2214.5597 -2214.5597 -0.06290608 -0.054936053 -0.098376214 -0.035405972 -2214.5597 0 548900 -2214.5597 -2214.5597 0.0039152544 0.051802685 0.010274021 -0.050330943 -2214.5597 0 548963 -2214.5597 -2214.5597 0.037326752 0.027184702 -0.072845333 0.15764089 -2214.5597 0 Loop time of 1.17105 on 1 procs for 678 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.55587414 -2214.55968107 -2214.55968107 Force two-norm initial, final = 3.68699 0.000180266 Force max component initial, final = 3.49774 0.000149969 Final line search alpha, max atom move = 1 0.000149969 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86374 | 0.86374 | 0.86374 | 0.0 | 73.76 Neigh | 0.15421 | 0.15421 | 0.15421 | 0.0 | 13.17 Comm | 0.046358 | 0.046358 | 0.046358 | 0.0 | 3.96 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.06 Other | | 0.1059 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59734 ave 59734 max 59734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59734 Ave neighs/atom = 514.948 Neighbor list builds = 152 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548963 -2214.935 -2214.935 -2050.9624 897.61825 -676.8551 -6373.6504 -2214.935 0 549000 -2214.9462 -2214.9462 -936.48855 -1168.6735 -1074.6529 -566.13925 -2214.9462 0 549100 -2214.947 -2214.947 -163.04813 -272.30813 -13.747188 -203.08908 -2214.947 0 549200 -2214.947 -2214.947 7.2368898 9.2933299 5.4017541 7.0155855 -2214.947 0 549300 -2214.947 -2214.947 16.989196 42.733891 -5.269473 13.50317 -2214.947 0 549400 -2214.9471 -2214.9471 -0.0091069828 0.010242565 -0.19202084 0.15445733 -2214.9471 0 549431 -2214.9471 -2214.9471 0.040499237 0.23808296 -0.036342909 -0.080242341 -2214.9471 0 Loop time of 0.934961 on 1 procs for 468 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 = -2214.93503527 -2214.94705118 -2214.94705118 Force two-norm initial, final = 6.41089 0.00038893 Force max component initial, final = 6.06291 0.000226437 Final line search alpha, max atom move = 1 0.000226437 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6216 | 0.6216 | 0.6216 | 0.0 | 66.48 Neigh | 0.20001 | 0.20001 | 0.20001 | 0.0 | 21.39 Comm | 0.038041 | 0.038041 | 0.038041 | 0.0 | 4.07 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.05 Other | | 0.07468 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 188 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549431 -2215.4864 -2215.4864 -3021.8643 1106.1973 -972.16983 -9199.6205 -2215.4864 0 549500 -2215.5106 -2215.5106 -930.55455 -1317.1882 -694.04106 -780.43439 -2215.5106 0 549600 -2215.5115 -2215.5115 36.276396 34.052254 43.003991 31.772943 -2215.5115 0 549700 -2215.5115 -2215.5115 2.5461989 2.0922736 2.14421 3.4021132 -2215.5115 0 549800 -2215.5115 -2215.5115 -2.4887232 5.3268846 -4.823023 -7.9700313 -2215.5115 0 549900 -2215.5115 -2215.5115 -0.88035692 0.33906883 -0.5807138 -2.3994258 -2215.5115 0 550000 -2215.5115 -2215.5115 0.20324719 -0.004338397 0.68367243 -0.069592457 -2215.5115 0 550100 -2215.5115 -2215.5115 -0.24490432 -1.0366736 -0.28554727 0.58750793 -2215.5115 0 550200 -2215.5115 -2215.5115 0.22283358 0.11445048 0.18562252 0.36842774 -2215.5115 0 550300 -2215.5115 -2215.5115 -0.11414319 -0.23376257 0.085981832 -0.19464885 -2215.5115 0 550400 -2215.5115 -2215.5115 -0.0073070105 -0.013945183 -0.040349692 0.032373843 -2215.5115 0 550441 -2215.5115 -2215.5115 0.041887533 -0.0050611989 0.042489639 0.088234158 -2215.5115 0 Loop time of 2.0002 on 1 procs for 1010 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 = -2215.4863918 -2215.51146332 -2215.51146332 Force two-norm initial, final = 9.22337 0.000105937 Force max component initial, final = 8.74981 8.39206e-05 Final line search alpha, max atom move = 1 8.39206e-05 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4565 | 1.4565 | 1.4565 | 0.0 | 72.82 Neigh | 0.23053 | 0.23053 | 0.23053 | 0.0 | 11.53 Comm | 0.11567 | 0.11567 | 0.11567 | 0.0 | 5.78 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.05 Other | | 0.1962 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 172 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550441 -2216.2089 -2216.2089 -3857.2297 1362.4103 -1267.5866 -11666.513 -2216.2089 0 550500 -2216.2488 -2216.2488 -1677.0323 -1170.6071 -1556.8927 -2303.5971 -2216.2488 0 550600 -2216.2503 -2216.2503 -5.6966904 -60.81692 195.26418 -151.53733 -2216.2503 0 550700 -2216.2504 -2216.2504 1.9792442 -0.95704958 13.875455 -6.980673 -2216.2504 0 550800 -2216.2504 -2216.2504 2.9314671 -0.030844838 5.081931 3.7433151 -2216.2504 0 550900 -2216.2504 -2216.2504 -2.1176455 -2.9623093 -1.8542769 -1.5363503 -2216.2504 0 550961 -2216.2504 -2216.2504 -0.5227781 -0.35334728 -0.65491401 -0.56007301 -2216.2504 0 Loop time of 0.992864 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.20888466 -2216.25040808 -2216.25040808 Force two-norm initial, final = 11.7053 0.000932098 Force max component initial, final = 11.0936 0.0006226 Final line search alpha, max atom move = 1 0.0006226 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65507 | 0.65507 | 0.65507 | 0.0 | 65.98 Neigh | 0.21368 | 0.21368 | 0.21368 | 0.0 | 21.52 Comm | 0.04171 | 0.04171 | 0.04171 | 0.0 | 4.20 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.05 Other | | 0.08174 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59743 ave 59743 max 59743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59743 Ave neighs/atom = 515.026 Neighbor list builds = 204 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550961 -2217.0939 -2217.0939 -4577.7889 1724.4327 -1520.9383 -13936.861 -2217.0939 0 551000 -2217.1503 -2217.1503 -157.31786 -89.40528 -235.9116 -146.6367 -2217.1503 0 551100 -2217.1542 -2217.1542 6.2272848 52.912016 48.719391 -82.949553 -2217.1542 0 551200 -2217.1542 -2217.1542 -28.819813 -15.862368 -42.863101 -27.733969 -2217.1542 0 551300 -2217.1542 -2217.1542 0.61626802 0.2000543 0.90675099 0.74199877 -2217.1542 0 551400 -2217.1542 -2217.1542 -0.028261523 0.0033080119 -0.014687832 -0.073404748 -2217.1542 0 551500 -2217.1542 -2217.1542 0.012097323 0.0077824058 0.017439253 0.01107031 -2217.1542 0 551506 -2217.1542 -2217.1542 0.0013986481 0.001063167 0.0021033252 0.0010294522 -2217.1542 0 Loop time of 1.19872 on 1 procs for 545 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 = -2217.09389361 -2217.15422195 -2217.15422195 Force two-norm initial, final = 13.996 2.74551e-06 Force max component initial, final = 13.2488 1.99891e-06 Final line search alpha, max atom move = 1 1.99891e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90748 | 0.90748 | 0.90748 | 0.0 | 75.70 Neigh | 0.15524 | 0.15524 | 0.15524 | 0.0 | 12.95 Comm | 0.038661 | 0.038661 | 0.038661 | 0.0 | 3.23 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.05 Other | | 0.09659 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59766 ave 59766 max 59766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59766 Ave neighs/atom = 515.224 Neighbor list builds = 156 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551506 -2218.1201 -2218.1201 -5223.2985 1882.8907 -1778.8017 -15773.984 -2218.1201 0 551600 -2218.198 -2218.198 -81.797924 185.25025 -363.21872 -67.425306 -2218.198 0 551700 -2218.1986 -2218.1986 -9.39551 -13.888547 5.9640323 -20.262016 -2218.1986 0 551800 -2218.1986 -2218.1986 -3.092922 -2.7386437 -4.3663394 -2.1737831 -2218.1986 0 551900 -2218.1986 -2218.1986 0.41993694 1.5839439 -0.13369026 -0.19044285 -2218.1986 0 552000 -2218.1986 -2218.1986 -1.1890364 0.75938282 -1.6485475 -2.6779445 -2218.1986 0 552100 -2218.1986 -2218.1986 0.023738112 0.025463753 -0.051544499 0.097295083 -2218.1986 0 552118 -2218.1986 -2218.1986 0.064636523 0.077807234 0.084713387 0.031388947 -2218.1986 0 Loop time of 1.96879 on 1 procs for 612 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.12007544 -2218.19858075 -2218.19858075 Force two-norm initial, final = 15.8404 0.000148279 Force max component initial, final = 14.9903 8.0479e-05 Final line search alpha, max atom move = 1 8.0479e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3665 | 1.3665 | 1.3665 | 0.0 | 69.41 Neigh | 0.3713 | 0.3713 | 0.3713 | 0.0 | 18.86 Comm | 0.048743 | 0.048743 | 0.048743 | 0.0 | 2.48 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.03 Other | | 0.1814 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59734 ave 59734 max 59734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59734 Ave neighs/atom = 514.948 Neighbor list builds = 230 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 : 552118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552118 -2219.2433 -2219.2433 -5568.1374 2016.7112 -2018.3303 -16702.793 -2219.2433 0 552200 -2219.3314 -2219.3314 -291.73475 787.03661 -1170.5039 -491.73695 -2219.3314 0 552300 -2219.3336 -2219.3336 -26.843641 -38.519523 -36.061837 -5.9495638 -2219.3336 0 552400 -2219.3336 -2219.3336 -7.6667213 -12.617572 -0.97133618 -9.4112561 -2219.3336 0 552500 -2219.3336 -2219.3336 0.46528757 0.39278701 -1.0367535 2.0398292 -2219.3336 0 552600 -2219.3336 -2219.3336 -0.90202685 -2.2965319 -0.60787239 0.19832373 -2219.3336 0 552700 -2219.3336 -2219.3336 -0.023202827 0.18994738 -0.47084846 0.2112926 -2219.3336 0 552800 -2219.3336 -2219.3336 -0.13084275 0.16259252 -0.31443762 -0.24068316 -2219.3336 0 552842 -2219.3336 -2219.3336 -0.053465229 -0.027582491 -0.038855769 -0.093957427 -2219.3336 0 Loop time of 1.4422 on 1 procs for 724 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 = -2219.24327663 -2219.33363643 -2219.33363643 Force two-norm initial, final = 16.8022 0.00013019 Force max component initial, final = 15.8671 8.9261e-05 Final line search alpha, max atom move = 1 8.9261e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.009 | 1.009 | 1.009 | 0.0 | 69.96 Neigh | 0.2294 | 0.2294 | 0.2294 | 0.0 | 15.91 Comm | 0.057414 | 0.057414 | 0.057414 | 0.0 | 3.98 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.06 Other | | 0.1453 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59774 ave 59774 max 59774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59774 Ave neighs/atom = 515.293 Neighbor list builds = 196 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552842 -2220.3794 -2220.3794 -5565.1394 2017.2062 -2212.2773 -16500.347 -2220.3794 0 552900 -2220.4658 -2220.4658 110.27559 116.30936 470.82297 -256.30556 -2220.4658 0 553000 -2220.4685 -2220.4685 -72.778729 89.763826 -135.42182 -172.67819 -2220.4685 0 553100 -2220.4685 -2220.4685 -4.3176954 3.208116 -34.072368 17.911165 -2220.4685 0 553200 -2220.4685 -2220.4685 1.6194959 -3.0673641 9.5341632 -1.6083113 -2220.4685 0 553300 -2220.4685 -2220.4685 0.11621703 0.15959123 0.28430703 -0.095247177 -2220.4685 0 553400 -2220.4685 -2220.4685 0.0044837151 0.036743043 -0.00072898439 -0.022562913 -2220.4685 0 553489 -2220.4685 -2220.4685 0.011129694 0.037632092 -0.033357257 0.029114249 -2220.4685 0 Loop time of 1.36166 on 1 procs for 647 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.37939425 -2220.46854479 -2220.46854479 Force two-norm initial, final = 16.6306 5.52798e-05 Force max component initial, final = 15.6687 3.57168e-05 Final line search alpha, max atom move = 1 3.57168e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89147 | 0.89147 | 0.89147 | 0.0 | 65.47 Neigh | 0.30145 | 0.30145 | 0.30145 | 0.0 | 22.14 Comm | 0.055342 | 0.055342 | 0.055342 | 0.0 | 4.06 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.05 Other | | 0.1125 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 250 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553489 -2221.392 -2221.392 -4859.3728 1939.0606 -2195.8098 -14321.369 -2221.392 0 553500 -2221.4474 -2221.4474 519.52216 2532.2216 -359.67535 -613.97977 -2221.4474 0 553600 -2221.4595 -2221.4595 -267.98636 -103.19959 -306.28314 -394.47635 -2221.4595 0 553700 -2221.4599 -2221.4599 -44.924674 -4.9495221 -38.216047 -91.608452 -2221.4599 0 553800 -2221.46 -2221.46 -0.21491779 -3.6535172 1.0490768 1.959687 -2221.46 0 553900 -2221.46 -2221.46 4.1132078 1.363602 3.9356093 7.0404122 -2221.46 0 554000 -2221.46 -2221.46 0.035569742 0.034882047 0.043729774 0.028097403 -2221.46 0 554100 -2221.46 -2221.46 0.021587517 -0.06574931 0.080461042 0.050050821 -2221.46 0 554114 -2221.46 -2221.46 0.20984249 0.23618576 0.11980378 0.27353792 -2221.46 0 Loop time of 1.36525 on 1 procs for 625 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 = -2221.39204204 -2221.45996078 -2221.45996078 Force two-norm initial, final = 14.5034 0.000369053 Force max component initial, final = 13.5944 0.000259671 Final line search alpha, max atom move = 1 0.000259671 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90579 | 0.90579 | 0.90579 | 0.0 | 66.35 Neigh | 0.28537 | 0.28537 | 0.28537 | 0.0 | 20.90 Comm | 0.056039 | 0.056039 | 0.056039 | 0.0 | 4.10 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.05 Other | | 0.1171 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 253 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554114 -2222.0908 -2222.0908 -3315.7918 1737.0029 -1948.7463 -9735.6319 -2222.0908 0 554200 -2222.122 -2222.122 -56.228696 -32.235601 30.762287 -167.21277 -2222.122 0 554300 -2222.1226 -2222.1226 25.738211 22.836187 5.1454651 49.232981 -2222.1226 0 554400 -2222.1226 -2222.1226 2.2985767 5.6366497 -4.875583 6.1346634 -2222.1226 0 554500 -2222.1226 -2222.1226 9.4045558 -17.700654 29.197476 16.716846 -2222.1226 0 554600 -2222.1226 -2222.1226 1.1271197 0.85808359 1.7662478 0.75702782 -2222.1226 0 554674 -2222.1226 -2222.1226 -0.48965357 -0.38309115 -0.67721424 -0.40865533 -2222.1226 0 Loop time of 1.18752 on 1 procs for 560 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 = -2222.09081403 -2222.1226163 -2222.1226163 Force two-norm initial, final = 9.99993 0.000943093 Force max component initial, final = 9.23854 0.000642558 Final line search alpha, max atom move = 1 0.000642558 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79925 | 0.79925 | 0.79925 | 0.0 | 67.30 Neigh | 0.23724 | 0.23724 | 0.23724 | 0.0 | 19.98 Comm | 0.048537 | 0.048537 | 0.048537 | 0.0 | 4.09 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.06 Other | | 0.1017 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 208 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 : 554674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554674 -2222.2796 -2222.2796 -787.50253 1402.9021 -1321.8256 -2443.584 -2222.2796 0 554700 -2222.283 -2222.283 -386.04245 -199.72468 -195.94016 -762.46249 -2222.283 0 554800 -2222.2833 -2222.2833 -77.049287 -53.710678 -16.752529 -160.68466 -2222.2833 0 554900 -2222.2834 -2222.2834 -19.042801 -29.987229 -11.770674 -15.3705 -2222.2834 0 555000 -2222.2834 -2222.2834 -5.6271529 -19.874303 -11.947315 14.94016 -2222.2834 0 555100 -2222.2834 -2222.2834 -3.9125179 -3.5719015 -2.5218943 -5.6437578 -2222.2834 0 555200 -2222.2834 -2222.2834 -0.5657802 -0.70470263 -0.43040037 -0.5622376 -2222.2834 0 555300 -2222.2834 -2222.2834 -1.0847989 0.10456753 -2.1493706 -1.2095936 -2222.2834 0 555400 -2222.2834 -2222.2834 -0.019196211 -0.009974148 -0.12851643 0.080901943 -2222.2834 0 555500 -2222.2834 -2222.2834 0.075957444 0.08682221 0.088491513 0.052558611 -2222.2834 0 555600 -2222.2834 -2222.2834 0.0013352657 0.0013089622 0.001651129 0.0010457058 -2222.2834 0 555656 -2222.2834 -2222.2834 0.00041317855 0.00091212571 -0.00069591807 0.001023328 -2222.2834 0 Loop time of 1.99433 on 1 procs for 982 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 = -2222.27963488 -2222.28340074 -2222.28340074 Force two-norm initial, final = 3.12218 1.55874e-06 Force max component initial, final = 2.31834 9.70894e-07 Final line search alpha, max atom move = 1 9.70894e-07 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4461 | 1.4461 | 1.4461 | 0.0 | 72.51 Neigh | 0.27762 | 0.27762 | 0.27762 | 0.0 | 13.92 Comm | 0.074496 | 0.074496 | 0.074496 | 0.0 | 3.74 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.06 Other | | 0.1946 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 228 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555656 -2221.8584 -2221.8584 2243.749 908.29135 -519.09471 6342.0505 -2221.8584 0 555700 -2221.8713 -2221.8713 69.201446 46.139461 93.736111 67.728764 -2221.8713 0 555800 -2221.872 -2221.872 -2.920112 -3.8521837 14.509709 -19.417861 -2221.872 0 555900 -2221.872 -2221.872 -8.9929943 -22.589358 -17.208248 12.818623 -2221.872 0 556000 -2221.872 -2221.872 -0.71084771 0.041988841 -0.87796783 -1.2965641 -2221.872 0 556100 -2221.872 -2221.872 0.11751031 0.17212646 0.095521303 0.084883169 -2221.872 0 556200 -2221.872 -2221.872 -0.30094211 -0.24697775 -0.2174199 -0.43842867 -2221.872 0 556300 -2221.872 -2221.872 -0.0044527826 -0.062740765 0.0075563241 0.041826093 -2221.872 0 556400 -2221.872 -2221.872 0.0034276413 0.0033795474 0.003292425 0.0036109514 -2221.872 0 556500 -2221.872 -2221.872 2.8964347e-07 1.4353308e-06 2.1350025e-06 -2.7014029e-06 -2221.872 0 556536 -2221.872 -2221.872 4.0991503e-07 6.1019911e-07 3.5519558e-07 2.6435041e-07 -2221.872 0 Loop time of 1.96772 on 1 procs for 880 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 = -2221.85836792 -2221.87204701 -2221.87204701 Force two-norm initial, final = 6.42683 8.59288e-10 Force max component initial, final = 6.0167 5.78977e-10 Final line search alpha, max atom move = 1 5.78977e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4517 | 1.4517 | 1.4517 | 0.0 | 73.77 Neigh | 0.24734 | 0.24734 | 0.24734 | 0.0 | 12.57 Comm | 0.10102 | 0.10102 | 0.10102 | 0.0 | 5.13 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.05 Other | | 0.1665 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 202 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556536 -2220.9064 -2220.9064 5011.1469 156.52385 273.91454 14603.002 -2220.9064 0 556600 -2220.9655 -2220.9655 -144.98127 637.89371 -473.66324 -599.17429 -2220.9655 0 556700 -2220.9675 -2220.9675 7.6881615 4.1866416 10.813063 8.0647798 -2220.9675 0 556800 -2220.9676 -2220.9676 -2.4387628 2.1870121 -9.5904351 0.087134672 -2220.9676 0 556900 -2220.9676 -2220.9676 -0.16986283 -0.0046941671 -0.86733016 0.36243584 -2220.9676 0 557000 -2220.9676 -2220.9676 -0.85528079 -1.3139515 -0.79277602 -0.45911488 -2220.9676 0 557100 -2220.9676 -2220.9676 -0.52409815 -1.2683179 0.18839589 -0.49237241 -2220.9676 0 557200 -2220.9676 -2220.9676 -0.24842461 -0.0064230786 -0.52883756 -0.21001318 -2220.9676 0 557300 -2220.9676 -2220.9676 0.016865915 -0.0063935201 -0.0005103111 0.057501575 -2220.9676 0 557302 -2220.9676 -2220.9676 -0.18464156 -0.077327816 -0.01304358 -0.4635533 -2220.9676 0 Loop time of 1.99323 on 1 procs for 766 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 = -2220.90644382 -2220.96757949 -2220.96757949 Force two-norm initial, final = 14.5348 0.000447944 Force max component initial, final = 13.8556 0.0004398 Final line search alpha, max atom move = 1 0.0004398 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5381 | 1.5381 | 1.5381 | 0.0 | 77.17 Neigh | 0.19471 | 0.19471 | 0.19471 | 0.0 | 9.77 Comm | 0.10356 | 0.10356 | 0.10356 | 0.0 | 5.20 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.05 Other | | 0.1557 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 Neighbor list builds = 173 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557302 -2219.635 -2219.635 6985.752 -423.76584 888.09818 20492.924 -2219.635 0 557400 -2219.7479 -2219.7479 -431.51801 -161.30219 579.11578 -1712.3676 -2219.7479 0 557500 -2219.7486 -2219.7486 -91.951892 -24.526609 -147.71604 -103.61303 -2219.7486 0 557600 -2219.7486 -2219.7486 -3.3564533 -32.132609 -18.488036 40.551286 -2219.7486 0 557700 -2219.7486 -2219.7486 2.2774075 2.2577595 3.8954512 0.67901186 -2219.7486 0 557726 -2219.7486 -2219.7486 -0.37159633 -0.93890693 -0.12302383 -0.052858232 -2219.7486 0 Loop time of 1.07462 on 1 procs for 424 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 = -2219.6349895 -2219.74862469 -2219.74862469 Force two-norm initial, final = 20.3921 0.00143501 Force max component initial, final = 19.4496 0.000891573 Final line search alpha, max atom move = 1 0.000891573 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65367 | 0.65367 | 0.65367 | 0.0 | 60.83 Neigh | 0.27586 | 0.27586 | 0.27586 | 0.0 | 25.67 Comm | 0.041686 | 0.041686 | 0.041686 | 0.0 | 3.88 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.05 Other | | 0.1027 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 233 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 : 557726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557726 -2218.2606 -2218.2606 7759.2233 -1164.482 1179.8919 23262.26 -2218.2606 0 557800 -2218.4005 -2218.4005 127.90879 258.04616 -36.325659 162.00588 -2218.4005 0 557900 -2218.4025 -2218.4025 41.903436 93.44323 108.63935 -76.372274 -2218.4025 0 558000 -2218.4026 -2218.4026 -4.2775618 -6.7155282 7.3050059 -13.422163 -2218.4026 0 558100 -2218.4026 -2218.4026 -13.021067 -3.5721773 -24.77317 -10.717854 -2218.4026 0 558200 -2218.4026 -2218.4026 -0.26404837 -0.1954984 -0.26276531 -0.3338814 -2218.4026 0 558292 -2218.4026 -2218.4026 -0.091437134 -0.16759691 -0.028243671 -0.078470825 -2218.4026 0 Loop time of 1.2198 on 1 procs for 566 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 = -2218.26063014 -2218.40258814 -2218.40258814 Force two-norm initial, final = 23.1677 0.000228721 Force max component initial, final = 22.0868 0.000159221 Final line search alpha, max atom move = 1 0.000159221 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79062 | 0.79062 | 0.79062 | 0.0 | 64.82 Neigh | 0.27734 | 0.27734 | 0.27734 | 0.0 | 22.74 Comm | 0.048785 | 0.048785 | 0.048785 | 0.0 | 4.00 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.06 Other | | 0.1022 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 211 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558292 -2216.9282 -2216.9282 7848.2147 -1443.1607 1319.7936 23668.011 -2216.9282 0 558300 -2217.0272 -2217.0272 -5354.9924 -5109.5838 -11506.624 551.23083 -2217.0272 0 558400 -2217.0703 -2217.0703 -320.49775 -56.694929 -526.00845 -378.78986 -2217.0703 0 558500 -2217.0716 -2217.0716 15.390408 -15.446296 30.002932 31.614588 -2217.0716 0 558600 -2217.0716 -2217.0716 35.054396 70.327083 39.929678 -5.0935735 -2217.0716 0 558700 -2217.0716 -2217.0716 -5.8779476 3.9739425 -12.141182 -9.466603 -2217.0716 0 558800 -2217.0716 -2217.0716 -0.96031616 0.24134179 -1.1275477 -1.9947426 -2217.0716 0 558900 -2217.0716 -2217.0716 0.44243312 -0.49853226 0.26435654 1.5614751 -2217.0716 0 559000 -2217.0716 -2217.0716 0.00084389666 -0.0042228077 0.013914422 -0.0071599241 -2217.0716 0 559100 -2217.0716 -2217.0716 -6.1050889e-05 6.4874954e-05 -0.00015232822 -9.5699395e-05 -2217.0716 0 559200 -2217.0716 -2217.0716 1.0436979e-06 1.4552532e-06 1.4716912e-06 2.0414925e-07 -2217.0716 0 559254 -2217.0716 -2217.0716 4.5109324e-07 6.7375934e-07 4.6326248e-07 2.1625788e-07 -2217.0716 0 Loop time of 1.91328 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 = -2216.92817252 -2217.07161806 -2217.07161806 Force two-norm initial, final = 23.569 8.38907e-10 Force max component initial, final = 22.4822 6.40376e-10 Final line search alpha, max atom move = 1 6.40376e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3287 | 1.3287 | 1.3287 | 0.0 | 69.45 Neigh | 0.32879 | 0.32879 | 0.32879 | 0.0 | 17.18 Comm | 0.077771 | 0.077771 | 0.077771 | 0.0 | 4.06 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.06 Other | | 0.1766 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 283 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559254 -2216.479 -2216.479 3242.0261 764.74295 -774.17833 9735.5136 -2216.479 0 559300 -2216.5037 -2216.5037 -308.1965 -132.53712 696.96439 -1489.0168 -2216.5037 0 559400 -2216.5046 -2216.5046 -31.975853 -63.436724 -20.463555 -12.02728 -2216.5046 0 559500 -2216.5047 -2216.5047 0.5859741 12.809912 6.7911762 -17.843166 -2216.5047 0 559600 -2216.5047 -2216.5047 -1.2049721 -0.95444949 3.1935625 -5.8540291 -2216.5047 0 559700 -2216.5047 -2216.5047 0.94011093 2.6266033 -1.4543763 1.6481058 -2216.5047 0 559723 -2216.5047 -2216.5047 -0.02257707 -0.0017339152 0.047236692 -0.11323399 -2216.5047 0 Loop time of 1.14643 on 1 procs for 469 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 = -2216.47897199 -2216.50465915 -2216.50465915 Force two-norm initial, final = 9.71349 0.000149363 Force max component initial, final = 9.2521 0.00010761 Final line search alpha, max atom move = 1 0.00010761 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80501 | 0.80501 | 0.80501 | 0.0 | 70.22 Neigh | 0.21268 | 0.21268 | 0.21268 | 0.0 | 18.55 Comm | 0.039962 | 0.039962 | 0.039962 | 0.0 | 3.49 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.05 Other | | 0.08802 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59788 ave 59788 max 59788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59788 Ave neighs/atom = 515.414 Neighbor list builds = 151 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559723 -2215.1373 -2215.1373 7339.9921 -1579.5767 986.86071 22612.692 -2215.1373 0 559800 -2215.2646 -2215.2646 -1401.3604 -1034.1073 -1424.584 -1745.39 -2215.2646 0 559900 -2215.2666 -2215.2666 -47.147789 -50.411993 -79.303504 -11.72787 -2215.2666 0 560000 -2215.2667 -2215.2667 -20.373487 -18.755532 -33.554272 -8.8106583 -2215.2667 0 560100 -2215.2667 -2215.2667 -2.9793631 -2.0433326 -8.7768256 1.8820689 -2215.2667 0 560200 -2215.2667 -2215.2667 1.256386 2.7136691 0.53039517 0.52509385 -2215.2667 0 560300 -2215.2667 -2215.2667 0.85070314 -0.054521311 1.3474142 1.2592166 -2215.2667 0 560400 -2215.2667 -2215.2667 0.007624958 0.00066824276 0.011414083 0.010792548 -2215.2667 0 560500 -2215.2667 -2215.2667 0.00059097979 0.00097411616 0.0011809062 -0.00038208301 -2215.2667 0 560600 -2215.2667 -2215.2667 0.00057853552 0.0015396091 0.00032532888 -0.00012933142 -2215.2667 0 560700 -2215.2667 -2215.2667 0.00015868426 7.1536565e-05 0.0012010232 -0.00079650696 -2215.2667 0 560704 -2215.2667 -2215.2667 -0.0010480339 -0.00089474389 -0.00091580534 -0.0013335524 -2215.2667 0 Loop time of 2.15587 on 1 procs for 981 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 = -2215.13727674 -2215.26667959 -2215.26667959 Force two-norm initial, final = 22.5052 1.78112e-06 Force max component initial, final = 21.4944 1.26756e-06 Final line search alpha, max atom move = 1 1.26756e-06 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5981 | 1.5981 | 1.5981 | 0.0 | 74.13 Neigh | 0.27067 | 0.27067 | 0.27067 | 0.0 | 12.55 Comm | 0.089143 | 0.089143 | 0.089143 | 0.0 | 4.13 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.05 Other | | 0.1965 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59796 ave 59796 max 59796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59796 Ave neighs/atom = 515.483 Neighbor list builds = 203 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560704 -2214.0905 -2214.0905 6444.3597 -1549.6597 882.63089 20000.108 -2214.0905 0 560800 -2214.1902 -2214.1902 157.70708 -52.407368 286.33005 239.19856 -2214.1902 0 560900 -2214.1911 -2214.1911 -129.36189 -149.01448 -142.87584 -96.195354 -2214.1911 0 561000 -2214.1912 -2214.1912 -10.655896 -14.249179 -7.290474 -10.428037 -2214.1912 0 561100 -2214.1912 -2214.1912 1.4614785 0.36666155 3.7319796 0.28579439 -2214.1912 0 561200 -2214.1912 -2214.1912 0.034396742 -0.32469276 0.20120528 0.2266777 -2214.1912 0 561300 -2214.1912 -2214.1912 0.5845656 1.8447666 0.12572891 -0.21679872 -2214.1912 0 561400 -2214.1912 -2214.1912 0.32750963 -0.040806793 0.39791625 0.62541942 -2214.1912 0 561460 -2214.1912 -2214.1912 0.26944575 -0.13073311 0.48957675 0.44949362 -2214.1912 0 Loop time of 1.47779 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.09053685 -2214.19117938 -2214.19117938 Force two-norm initial, final = 19.8999 0.00086205 Force max component initial, final = 19.0198 0.000465755 Final line search alpha, max atom move = 1 0.000465755 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0248 | 1.0248 | 1.0248 | 0.0 | 69.34 Neigh | 0.25885 | 0.25885 | 0.25885 | 0.0 | 17.52 Comm | 0.060099 | 0.060099 | 0.060099 | 0.0 | 4.07 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.06 Other | | 0.133 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59801 ave 59801 max 59801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59801 Ave neighs/atom = 515.526 Neighbor list builds = 228 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561460 -2213.2188 -2213.2188 5430.0068 -1399.4482 821.51092 16867.958 -2213.2188 0 561500 -2213.2865 -2213.2865 270.01544 835.59677 1446.7394 -1472.2899 -2213.2865 0 561600 -2213.2909 -2213.2909 -6.5687015 -24.508844 45.499483 -40.696744 -2213.2909 0 561700 -2213.291 -2213.291 55.663843 9.2167606 91.192125 66.582644 -2213.291 0 561800 -2213.291 -2213.291 -3.3801562 -7.6725734 -0.68521346 -1.7826817 -2213.291 0 561900 -2213.291 -2213.291 -2.0115012 5.5455485 -7.0084627 -4.5715893 -2213.291 0 562000 -2213.291 -2213.291 -0.32654213 -0.62525692 0.14417159 -0.49854107 -2213.291 0 562100 -2213.291 -2213.291 0.00067900372 -0.0013358824 0.0020313932 0.0013415004 -2213.291 0 562192 -2213.291 -2213.291 -1.41849e-05 -1.2335258e-05 -1.5811811e-05 -1.440763e-05 -2213.291 0 Loop time of 1.49686 on 1 procs for 732 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 = -2213.21877501 -2213.29102951 -2213.29102951 Force two-norm initial, final = 16.7885 3.04094e-08 Force max component initial, final = 16.048 1.5048e-08 Final line search alpha, max atom move = 1 1.5048e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0291 | 1.0291 | 1.0291 | 0.0 | 68.75 Neigh | 0.27912 | 0.27912 | 0.27912 | 0.0 | 18.65 Comm | 0.059683 | 0.059683 | 0.059683 | 0.0 | 3.99 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.06 Other | | 0.1279 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 246 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562192 -2212.5199 -2212.5199 4291.5335 -1296.6785 618.73314 13552.546 -2212.5199 0 562200 -2212.5519 -2212.5519 -3081.6374 -3174.0462 -6065.4739 -5.3920751 -2212.5519 0 562300 -2212.5672 -2212.5672 4.8058365 61.216606 -29.571567 -17.227529 -2212.5672 0 562400 -2212.5674 -2212.5674 -2.4393692 -2.7850903 -3.7693102 -0.7637072 -2212.5674 0 562500 -2212.5674 -2212.5674 3.5553421 6.7958926 0.37561021 3.4945236 -2212.5674 0 562600 -2212.5674 -2212.5674 -0.079037048 -0.085408175 -1.0852966 0.93359362 -2212.5674 0 562700 -2212.5674 -2212.5674 0.29615805 0.67817721 0.76831921 -0.55802228 -2212.5674 0 562800 -2212.5674 -2212.5674 0.038085268 -0.13117287 0.098972559 0.14645611 -2212.5674 0 562900 -2212.5674 -2212.5674 0.093854825 0.21667809 -0.045189556 0.11007594 -2212.5674 0 562984 -2212.5674 -2212.5674 0.0029667283 0.0033447188 0.004173291 0.0013821751 -2212.5674 0 Loop time of 1.61143 on 1 procs for 792 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 = -2212.51993435 -2212.56736722 -2212.56736722 Force two-norm initial, final = 13.5006 5.36721e-06 Force max component initial, final = 12.8984 3.97293e-06 Final line search alpha, max atom move = 1 3.97293e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1474 | 1.1474 | 1.1474 | 0.0 | 71.21 Neigh | 0.25728 | 0.25728 | 0.25728 | 0.0 | 15.97 Comm | 0.061565 | 0.061565 | 0.061565 | 0.0 | 3.82 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.06 Other | | 0.144 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 194 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562984 -2211.9899 -2211.9899 3245.5042 -1036.2458 458.32885 10314.43 -2211.9899 0 563000 -2212.0138 -2212.0138 1133.5153 2534.2516 843.49013 22.804204 -2212.0138 0 563100 -2212.0175 -2212.0175 20.056849 29.973785 -10.037736 40.234497 -2212.0175 0 563200 -2212.0177 -2212.0177 -11.881738 -29.089414 33.022594 -39.578394 -2212.0177 0 563300 -2212.0177 -2212.0177 -4.1911881 -6.4845265 0.090381663 -6.1794196 -2212.0177 0 563400 -2212.0177 -2212.0177 3.1744431 4.0660872 4.0621242 1.395118 -2212.0177 0 563500 -2212.0177 -2212.0177 -0.19026474 -0.1309914 0.57402862 -1.0138314 -2212.0177 0 563568 -2212.0177 -2212.0177 0.070160161 0.26300664 -0.27085516 0.21832901 -2212.0177 0 Loop time of 1.385 on 1 procs for 584 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 = -2211.98990997 -2212.01773008 -2212.01773008 Force two-norm initial, final = 10.276 0.000480932 Force max component initial, final = 9.81953 0.000257913 Final line search alpha, max atom move = 1 0.000257913 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96004 | 0.96004 | 0.96004 | 0.0 | 69.32 Neigh | 0.25476 | 0.25476 | 0.25476 | 0.0 | 18.39 Comm | 0.050914 | 0.050914 | 0.050914 | 0.0 | 3.68 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.05 Other | | 0.1184 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59705 ave 59705 max 59705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59705 Ave neighs/atom = 514.698 Neighbor list builds = 228 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 : 563568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563568 -2211.6243 -2211.6243 2221.7361 -798.73018 325.06105 7138.8773 -2211.6243 0 563600 -2211.6369 -2211.6369 286.16449 1037.6108 -535.52886 356.41157 -2211.6369 0 563700 -2211.6378 -2211.6378 -75.199418 20.051763 -107.26832 -138.3817 -2211.6378 0 563800 -2211.6378 -2211.6378 4.4988809 3.6628552 5.1572384 4.6765492 -2211.6378 0 563900 -2211.6378 -2211.6378 -0.50677061 -0.23843882 -0.49806087 -0.78381214 -2211.6378 0 564000 -2211.6378 -2211.6378 0.097668446 0.11409559 0.040151772 0.13875797 -2211.6378 0 564100 -2211.6378 -2211.6378 0.0013799302 0.21959443 -0.13881597 -0.076638661 -2211.6378 0 564151 -2211.6378 -2211.6378 -0.0035480998 0.071651485 -0.019915623 -0.062380162 -2211.6378 0 Loop time of 1.18281 on 1 procs for 583 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.62429999 -2211.63781359 -2211.63781359 Force two-norm initial, final = 7.11844 0.000117532 Force max component initial, final = 6.79791 6.82415e-05 Final line search alpha, max atom move = 1 6.82415e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82141 | 0.82141 | 0.82141 | 0.0 | 69.45 Neigh | 0.204 | 0.204 | 0.204 | 0.0 | 17.25 Comm | 0.048104 | 0.048104 | 0.048104 | 0.0 | 4.07 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.06 Other | | 0.1084 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 Neighbor list builds = 174 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564151 -2211.4196 -2211.4196 1241.4617 -403.1975 174.39351 3953.1892 -2211.4196 0 564200 -2211.4239 -2211.4239 -345.64251 -554.34086 -177.95852 -304.62816 -2211.4239 0 564300 -2211.424 -2211.424 -5.9663241 -7.5937388 -3.9882165 -6.3170171 -2211.424 0 564400 -2211.4241 -2211.4241 2.5519134 8.052819 -1.1353353 0.73825666 -2211.4241 0 564500 -2211.4241 -2211.4241 -0.94008147 -0.68020264 -0.92440515 -1.2156366 -2211.4241 0 564600 -2211.4241 -2211.4241 -0.025287864 0.24470107 -0.05130379 -0.26926087 -2211.4241 0 564700 -2211.4241 -2211.4241 -0.0078382389 0.010047038 0.012001197 -0.045562951 -2211.4241 0 564800 -2211.4241 -2211.4241 -0.062154778 -0.1150166 -0.019586088 -0.051861645 -2211.4241 0 564893 -2211.4241 -2211.4241 -0.00040406773 -0.00036368181 9.5081603e-06 -0.00085802954 -2211.4241 0 Loop time of 1.87008 on 1 procs for 742 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 = -2211.4196364 -2211.4240556 -2211.4240556 Force two-norm initial, final = 3.94538 1.25662e-06 Force max component initial, final = 3.76499 8.17182e-07 Final line search alpha, max atom move = 1 8.17182e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4296 | 1.4296 | 1.4296 | 0.0 | 76.44 Neigh | 0.18888 | 0.18888 | 0.18888 | 0.0 | 10.10 Comm | 0.098402 | 0.098402 | 0.098402 | 0.0 | 5.26 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.013134 | 0.013134 | 0.013134 | 0.0 | 0.70 Other | | 0.1399 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 160 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564893 -2211.3735 -2211.3735 369.24809 35.967022 65.362387 1006.4149 -2211.3735 0 564900 -2211.3737 -2211.3737 114.29379 101.59301 102.6792 138.60916 -2211.3737 0 565000 -2211.3739 -2211.3739 -2.3536474 -5.0392136 0.56309587 -2.5848244 -2211.3739 0 565100 -2211.3739 -2211.3739 0.62537357 11.571671 -3.8049306 -5.8906197 -2211.3739 0 565200 -2211.3739 -2211.3739 1.0607373 0.72436401 1.4551956 1.0026523 -2211.3739 0 565300 -2211.3739 -2211.3739 -0.062274353 -0.053826883 -0.79476821 0.66177204 -2211.3739 0 565360 -2211.3739 -2211.3739 0.0092211432 0.039871706 -0.044993002 0.032784726 -2211.3739 0 Loop time of 1.26735 on 1 procs for 467 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 = -2211.37345446 -2211.37391006 -2211.37391006 Force two-norm initial, final = 1.02124 6.54031e-05 Force max component initial, final = 0.95859 4.2856e-05 Final line search alpha, max atom move = 1 4.2856e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91739 | 0.91739 | 0.91739 | 0.0 | 72.39 Neigh | 0.13888 | 0.13888 | 0.13888 | 0.0 | 10.96 Comm | 0.07739 | 0.07739 | 0.07739 | 0.0 | 6.11 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.04 Other | | 0.133 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565360 -2211.4856 -2211.4856 -656.47218 168.89603 -80.806151 -2057.5064 -2211.4856 0 565400 -2211.4869 -2211.4869 -26.472651 5.259906 -27.097136 -57.580722 -2211.4869 0 565500 -2211.4869 -2211.4869 5.3418026 12.673955 -1.7810291 5.1324817 -2211.4869 0 565600 -2211.4869 -2211.4869 -2.2644968 -2.3853785 -5.3469889 0.93887704 -2211.4869 0 565700 -2211.4869 -2211.4869 -4.562065 -1.102168 -9.9847932 -2.5992338 -2211.4869 0 565800 -2211.4869 -2211.4869 -0.021387113 -0.01697335 0.00128045 -0.048468439 -2211.4869 0 565812 -2211.4869 -2211.4869 -0.060516619 -0.1312449 -0.044139459 -0.0061654961 -2211.4869 0 Loop time of 1.00649 on 1 procs for 452 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 = -2211.48560002 -2211.48692585 -2211.48692585 Force two-norm initial, final = 2.05398 0.000145199 Force max component initial, final = 1.95979 0.000125005 Final line search alpha, max atom move = 1 0.000125005 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6676 | 0.6676 | 0.6676 | 0.0 | 66.33 Neigh | 0.19301 | 0.19301 | 0.19301 | 0.0 | 19.18 Comm | 0.049268 | 0.049268 | 0.049268 | 0.0 | 4.89 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.05 Other | | 0.096 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59670 ave 59670 max 59670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59670 Ave neighs/atom = 514.397 Neighbor list builds = 138 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565812 -2211.757 -2211.757 -1500.0966 584.4448 -200.2981 -4884.4366 -2211.757 0 565900 -2211.7639 -2211.7639 8.1436151 44.704684 -254.37752 234.10368 -2211.7639 0 566000 -2211.7639 -2211.7639 -18.622364 -15.64927 -24.641279 -15.576542 -2211.7639 0 566100 -2211.764 -2211.764 -1.3587395 -1.2466547 -1.5306066 -1.2989573 -2211.764 0 566200 -2211.764 -2211.764 -0.027817375 0.41952382 0.16659259 -0.66956853 -2211.764 0 566250 -2211.764 -2211.764 0.68584484 0.32255041 0.99870254 0.73628159 -2211.764 0 Loop time of 1.00602 on 1 procs for 438 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 = -2211.75700058 -2211.76395553 -2211.76395553 Force two-norm initial, final = 4.87716 0.00130546 Force max component initial, final = 4.65222 0.000951122 Final line search alpha, max atom move = 1 0.000951122 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69553 | 0.69553 | 0.69553 | 0.0 | 69.14 Neigh | 0.18128 | 0.18128 | 0.18128 | 0.0 | 18.02 Comm | 0.049356 | 0.049356 | 0.049356 | 0.0 | 4.91 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.05 Other | | 0.07923 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 164 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566250 -2212.1904 -2212.1904 -2411.0538 808.53585 -324.84839 -7716.849 -2212.1904 0 566300 -2212.207 -2212.207 -610.90539 -930.94638 -302.99524 -598.77453 -2212.207 0 566400 -2212.2077 -2212.2077 -23.012159 73.381542 7.5863328 -150.00435 -2212.2077 0 566500 -2212.2077 -2212.2077 11.816749 17.84107 5.6810754 11.928101 -2212.2077 0 566600 -2212.2077 -2212.2077 -9.6177182 3.2297736 -12.49806 -19.584868 -2212.2077 0 566700 -2212.2077 -2212.2077 -0.75891609 -2.7218882 -1.528419 1.973559 -2212.2077 0 566800 -2212.2077 -2212.2077 1.9861362 3.1478551 2.6035525 0.20700112 -2212.2077 0 566900 -2212.2077 -2212.2077 0.18825892 0.36903534 0.70868918 -0.51294776 -2212.2077 0 567000 -2212.2077 -2212.2077 -0.0085481432 -0.016267119 -0.032583559 0.023206248 -2212.2077 0 567100 -2212.2077 -2212.2077 -1.1715258e-05 -1.0569778e-05 -5.7462407e-06 -1.8829755e-05 -2212.2077 0 567200 -2212.2077 -2212.2077 -6.2714685e-07 -1.1714602e-06 5.0518554e-07 -1.2151659e-06 -2212.2077 0 567235 -2212.2077 -2212.2077 -6.3410408e-08 -8.4471088e-08 3.1031681e-08 -1.3679182e-07 -2212.2077 0 Loop time of 1.92467 on 1 procs for 985 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 = -2212.19035114 -2212.20767852 -2212.20767852 Force two-norm initial, final = 7.68812 1.71857e-10 Force max component initial, final = 7.34912 1.30273e-10 Final line search alpha, max atom move = 1 1.30273e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4221 | 1.4221 | 1.4221 | 0.0 | 73.89 Neigh | 0.23199 | 0.23199 | 0.23199 | 0.0 | 12.05 Comm | 0.07391 | 0.07391 | 0.07391 | 0.0 | 3.84 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.06 Other | | 0.1952 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 198 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567235 -2212.7898 -2212.7898 -3337.141 924.9111 -477.79011 -10458.544 -2212.7898 0 567300 -2212.8209 -2212.8209 -20.514099 27.840264 -7.1088411 -82.273721 -2212.8209 0 567400 -2212.8221 -2212.8221 21.795353 -28.191246 -39.945106 133.52241 -2212.8221 0 567500 -2212.8222 -2212.8222 -2.1375748 -1.9200245 -1.6190964 -2.8736035 -2212.8222 0 567600 -2212.8222 -2212.8222 -5.1010465 -8.0624992 -1.0558738 -6.1847665 -2212.8222 0 567700 -2212.8222 -2212.8222 0.096921857 0.37242931 -0.26993507 0.18827133 -2212.8222 0 567758 -2212.8222 -2212.8222 0.097304402 -0.59067151 0.62509564 0.25748908 -2212.8222 0 Loop time of 1.07468 on 1 procs for 523 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.78983325 -2212.8221614 -2212.8221614 Force two-norm initial, final = 10.4059 0.000873421 Force max component initial, final = 9.9583 0.000595058 Final line search alpha, max atom move = 1 0.000595058 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69959 | 0.69959 | 0.69959 | 0.0 | 65.10 Neigh | 0.24155 | 0.24155 | 0.24155 | 0.0 | 22.48 Comm | 0.044782 | 0.044782 | 0.044782 | 0.0 | 4.17 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.05 Other | | 0.08805 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 206 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567758 -2213.5597 -2213.5597 -4215.233 1125.4335 -643.68625 -13127.446 -2213.5597 0 567800 -2213.6085 -2213.6085 1170.8012 2676.4822 -1402.6608 2238.5821 -2213.6085 0 567900 -2213.6113 -2213.6113 46.012654 189.81267 118.17211 -169.94681 -2213.6113 0 568000 -2213.6114 -2213.6114 -1.917776 5.2209429 -7.2186214 -3.7556494 -2213.6114 0 568100 -2213.6114 -2213.6114 -0.60073928 -0.65774355 -1.3950396 0.25056531 -2213.6114 0 568200 -2213.6114 -2213.6114 0.61464205 1.5539668 -1.3356556 1.625615 -2213.6114 0 568300 -2213.6114 -2213.6114 0.07743588 -0.067824503 0.097430823 0.20270132 -2213.6114 0 568400 -2213.6114 -2213.6114 0.28438165 0.49106052 0.39240542 -0.030320991 -2213.6114 0 568475 -2213.6114 -2213.6114 -0.07509955 -0.025412304 0.086649568 -0.28653591 -2213.6114 0 Loop time of 1.41604 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.55969437 -2213.61142138 -2213.61142138 Force two-norm initial, final = 13.0598 0.000313676 Force max component initial, final = 12.4963 0.000272761 Final line search alpha, max atom move = 1 0.000272761 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0211 | 1.0211 | 1.0211 | 0.0 | 72.11 Neigh | 0.20535 | 0.20535 | 0.20535 | 0.0 | 14.50 Comm | 0.056172 | 0.056172 | 0.056172 | 0.0 | 3.97 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.06 Other | | 0.1324 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 568475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568475 -2214.5027 -2214.5027 -5033.0881 1205.4678 -732.45459 -15572.278 -2214.5027 0 568500 -2214.5681 -2214.5681 -310.62921 333.17319 -1100.1225 -164.93827 -2214.5681 0 568600 -2214.5769 -2214.5769 -192.86816 -112.79124 -318.54212 -147.27111 -2214.5769 0 568700 -2214.5775 -2214.5775 51.170445 -1.7773247 98.726424 56.562234 -2214.5775 0 568800 -2214.5775 -2214.5775 53.443662 97.593619 38.107003 24.630365 -2214.5775 0 568900 -2214.5775 -2214.5775 -1.5017187 -3.6341054 0.040295326 -0.91134591 -2214.5775 0 568945 -2214.5775 -2214.5775 0.26182286 1.0706263 -0.0053226304 -0.27983512 -2214.5775 0 Loop time of 1.10173 on 1 procs for 470 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 = -2214.50270803 -2214.57748598 -2214.57748598 Force two-norm initial, final = 15.4874 0.00139343 Force max component initial, final = 14.8188 0.00101837 Final line search alpha, max atom move = 1 0.00101837 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67011 | 0.67011 | 0.67011 | 0.0 | 60.82 Neigh | 0.29624 | 0.29624 | 0.29624 | 0.0 | 26.89 Comm | 0.046912 | 0.046912 | 0.046912 | 0.0 | 4.26 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.05 Other | | 0.08778 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 250 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568945 -2215.6161 -2215.6161 -5797.4853 1237.7669 -788.50253 -17841.72 -2215.6161 0 569000 -2215.7118 -2215.7118 562.73472 383.45842 1331.9838 -27.23803 -2215.7118 0 569100 -2215.7156 -2215.7156 -60.516742 -116.88172 -88.132852 23.464351 -2215.7156 0 569200 -2215.7156 -2215.7156 -2.9974511 2.4439448 8.1061256 -19.542424 -2215.7156 0 569300 -2215.7156 -2215.7156 -2.1635495 -0.97915251 -2.2036154 -3.3078805 -2215.7156 0 569400 -2215.7156 -2215.7156 -0.77788901 -1.2382507 -1.1158339 0.020417597 -2215.7156 0 569500 -2215.7156 -2215.7156 0.28656401 -0.07304844 1.0331824 -0.10044189 -2215.7156 0 569590 -2215.7156 -2215.7156 0.017264742 -0.0015359132 0.035156989 0.018173151 -2215.7156 0 Loop time of 1.34214 on 1 procs for 645 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.61611288 -2215.71560397 -2215.71560397 Force two-norm initial, final = 17.7347 4.15293e-05 Force max component initial, final = 16.9718 3.34297e-05 Final line search alpha, max atom move = 1 3.34297e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90563 | 0.90563 | 0.90563 | 0.0 | 67.48 Neigh | 0.26325 | 0.26325 | 0.26325 | 0.0 | 19.61 Comm | 0.055123 | 0.055123 | 0.055123 | 0.0 | 4.11 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.03 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.06 Other | | 0.117 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 230 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569590 -2216.8825 -2216.8825 -6415.172 1136.1234 -846.25381 -19535.386 -2216.8825 0 569600 -2216.9751 -2216.9751 -8777.2488 -15750.778 -7208.1694 -3372.7991 -2216.9751 0 569700 -2217.004 -2217.004 -286.84245 -325.99637 165.70282 -700.23382 -2217.004 0 569800 -2217.0049 -2217.0049 -14.63275 -40.095687 3.8896457 -7.6922088 -2217.0049 0 569900 -2217.0049 -2217.0049 9.8237618 -2.4997795 8.0149928 23.956072 -2217.0049 0 570000 -2217.0049 -2217.0049 -3.8617975 -1.1208226 -9.07531 -1.3892599 -2217.0049 0 570100 -2217.0049 -2217.0049 -3.6358052 -1.0117478 -3.8930094 -6.0026584 -2217.0049 0 570200 -2217.0049 -2217.0049 0.027016581 0.28187497 0.13371514 -0.33454037 -2217.0049 0 570300 -2217.0049 -2217.0049 0.0076500575 0.0063688421 0.0086753029 0.0079060274 -2217.0049 0 570337 -2217.0049 -2217.0049 -2.1652085e-05 -0.00013382944 6.4395376e-05 4.4778039e-06 -2217.0049 0 Loop time of 1.51906 on 1 procs for 747 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.88246768 -2217.00490651 -2217.00490651 Force two-norm initial, final = 19.4186 1.4015e-06 Force max component initial, final = 18.5747 2.99275e-07 Final line search alpha, max atom move = 1 2.99275e-07 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0537 | 1.0537 | 1.0537 | 0.0 | 69.37 Neigh | 0.26661 | 0.26661 | 0.26661 | 0.0 | 17.55 Comm | 0.060852 | 0.060852 | 0.060852 | 0.0 | 4.01 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.06 Other | | 0.1368 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 224 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570337 -2218.2594 -2218.2594 -6785.0693 931.46874 -761.47608 -20525.201 -2218.2594 0 570400 -2218.3929 -2218.3929 -161.12658 -46.310088 -379.94662 -57.123043 -2218.3929 0 570500 -2218.3973 -2218.3973 26.945938 2.3534952 59.502744 18.981576 -2218.3973 0 570600 -2218.3973 -2218.3973 0.94933696 -2.3218325 11.657763 -6.4879199 -2218.3973 0 570700 -2218.3973 -2218.3973 -1.2138842 -0.72479121 -2.0333904 -0.88347111 -2218.3973 0 570800 -2218.3973 -2218.3973 -0.7651822 -0.74970505 -0.26829586 -1.2775457 -2218.3973 0 570870 -2218.3973 -2218.3973 0.077308952 0.0037299235 -0.17742969 0.40562662 -2218.3973 0 Loop time of 1.16362 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.2593914 -2218.39730864 -2218.39730864 Force two-norm initial, final = 20.3952 0.000526056 Force max component initial, final = 19.5065 0.000385515 Final line search alpha, max atom move = 1 0.000385515 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74405 | 0.74405 | 0.74405 | 0.0 | 63.94 Neigh | 0.27414 | 0.27414 | 0.27414 | 0.0 | 23.56 Comm | 0.049089 | 0.049089 | 0.049089 | 0.0 | 4.22 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.05 Other | | 0.09559 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 238 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570870 -2219.6663 -2219.6663 -6725.4843 556.82429 -580.35512 -20152.922 -2219.6663 0 570900 -2219.7918 -2219.7918 768.93799 1148.0327 1083.8125 74.968781 -2219.7918 0 571000 -2219.8011 -2219.8011 -404.80311 -52.840895 284.99904 -1446.5675 -2219.8011 0 571100 -2219.8022 -2219.8022 -17.389935 -6.3540049 -15.369209 -30.44659 -2219.8022 0 571200 -2219.8022 -2219.8022 -4.4026535 -10.36967 2.4068335 -5.2451241 -2219.8022 0 571300 -2219.8022 -2219.8022 -14.161189 8.3516797 -13.03975 -37.795497 -2219.8022 0 571400 -2219.8022 -2219.8022 -0.64965509 0.56561398 2.4204759 -4.9350552 -2219.8022 0 571500 -2219.8022 -2219.8022 0.14653002 0.017966149 0.23971092 0.18191298 -2219.8022 0 571600 -2219.8022 -2219.8022 -0.27247586 -0.13775888 -0.38370749 -0.29596121 -2219.8022 0 571666 -2219.8022 -2219.8022 -0.020253924 -0.042712808 0.01371392 -0.031762883 -2219.8022 0 Loop time of 1.62868 on 1 procs for 796 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.66630994 -2219.80221181 -2219.80221181 Force two-norm initial, final = 20.0295 5.23828e-05 Force max component initial, final = 19.1432 4.05485e-05 Final line search alpha, max atom move = 1 4.05485e-05 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0988 | 1.0988 | 1.0988 | 0.0 | 67.46 Neigh | 0.32078 | 0.32078 | 0.32078 | 0.0 | 19.70 Comm | 0.067884 | 0.067884 | 0.067884 | 0.0 | 4.17 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.06 Other | | 0.1401 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 280 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571666 -2220.9648 -2220.9648 -6165.8149 -76.748189 -300.09621 -18120.6 -2220.9648 0 571700 -2221.067 -2221.067 809.20206 -1132.1084 1208.0997 2351.6149 -2221.067 0 571800 -2221.0744 -2221.0744 4.6427362 85.123674 54.586275 -125.78174 -2221.0744 0 571900 -2221.0747 -2221.0747 -10.112145 -1.5150135 -24.446356 -4.3750667 -2221.0747 0 572000 -2221.0747 -2221.0747 -1.2809866 -11.217322 6.9655487 0.40881318 -2221.0747 0 572100 -2221.0747 -2221.0747 -1.2860056 -1.9732856 0.58868529 -2.4734166 -2221.0747 0 572200 -2221.0747 -2221.0747 -0.20372307 0.32300521 -0.11595845 -0.81821599 -2221.0747 0 572300 -2221.0747 -2221.0747 0.12772058 0.23735348 0.33248038 -0.18667211 -2221.0747 0 572400 -2221.0747 -2221.0747 -0.0044192005 -0.012432815 0.039980575 -0.040805361 -2221.0747 0 572500 -2221.0747 -2221.0747 0.061729562 0.12905011 0.062341313 -0.006202735 -2221.0747 0 572600 -2221.0747 -2221.0747 0.0070883997 0.01459447 -0.014245444 0.020916174 -2221.0747 0 572700 -2221.0747 -2221.0747 -0.054792613 -0.034660164 -0.04987979 -0.079837887 -2221.0747 0 572760 -2221.0747 -2221.0747 0.017081617 0.02377551 0.021909191 0.0055601499 -2221.0747 0 Loop time of 1.99044 on 1 procs for 1094 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.96477237 -2221.0747386 -2221.0747386 Force two-norm initial, final = 18.0055 3.39577e-05 Force max component initial, final = 17.2046 2.25617e-05 Final line search alpha, max atom move = 1 2.25617e-05 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5239 | 1.5239 | 1.5239 | 0.0 | 76.56 Neigh | 0.19634 | 0.19634 | 0.19634 | 0.0 | 9.86 Comm | 0.075546 | 0.075546 | 0.075546 | 0.0 | 3.80 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.0012987 | 0.0012987 | 0.0012987 | 0.0 | 0.07 Other | | 0.193 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59846 ave 59846 max 59846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59846 Ave neighs/atom = 515.914 Neighbor list builds = 170 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572760 -2221.9625 -2221.9625 -4658.2584 -745.48824 318.93545 -13548.222 -2221.9625 0 572800 -2222.0209 -2222.0209 -213.14318 -146.81601 -174.03751 -318.57604 -2222.0209 0 572900 -2222.024 -2222.024 69.399402 134.9114 23.31556 49.971243 -2222.024 0 573000 -2222.024 -2222.024 73.498713 117.25213 29.34712 73.896883 -2222.024 0 573100 -2222.0241 -2222.0241 19.44448 18.88008 38.754841 0.69851772 -2222.0241 0 573200 -2222.0241 -2222.0241 0.54450492 2.5367591 0.15775716 -1.0610015 -2222.0241 0 573300 -2222.0241 -2222.0241 0.08724731 0.055634864 0.1399619 0.06614517 -2222.0241 0 573400 -2222.0241 -2222.0241 -0.0010375097 -0.0015018642 -0.0011934448 -0.00041722029 -2222.0241 0 573491 -2222.0241 -2222.0241 0.00016870926 0.00012266379 0.00020751526 0.00017594873 -2222.0241 0 Loop time of 1.53854 on 1 procs for 731 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 = -2221.96245493 -2222.02405258 -2222.02405258 Force two-norm initial, final = 13.4969 3.28105e-07 Force max component initial, final = 12.858 1.96886e-07 Final line search alpha, max atom move = 1 1.96886e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0502 | 1.0502 | 1.0502 | 0.0 | 68.26 Neigh | 0.28832 | 0.28832 | 0.28832 | 0.0 | 18.74 Comm | 0.062454 | 0.062454 | 0.062454 | 0.0 | 4.06 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.06 Other | | 0.1365 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59866 ave 59866 max 59866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59866 Ave neighs/atom = 516.086 Neighbor list builds = 245 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573491 -2222.458 -2222.458 -2308.9055 -1515.2823 1057.4331 -6468.8673 -2222.458 0 573500 -2222.4691 -2222.4691 -591.04798 -2770.6602 1787.4877 -789.97145 -2222.4691 0 573600 -2222.4732 -2222.4732 -188.24582 -294.36147 -215.42194 -54.954042 -2222.4732 0 573700 -2222.4732 -2222.4732 -18.946422 6.1564528 -31.890154 -31.105565 -2222.4732 0 573800 -2222.4732 -2222.4732 11.437513 -18.768604 7.4640322 45.617112 -2222.4732 0 573900 -2222.4732 -2222.4732 -0.61212814 -1.1851277 -0.42994594 -0.22131075 -2222.4732 0 574000 -2222.4732 -2222.4732 -0.013301612 0.0076350972 0.0029159158 -0.05045585 -2222.4732 0 574040 -2222.4732 -2222.4732 -0.0029721932 -0.029327742 0.023554042 -0.0031428788 -2222.4732 0 Loop time of 1.21076 on 1 procs for 549 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.4580179 -2222.47323206 -2222.47323206 Force two-norm initial, final = 6.70295 7.00295e-05 Force max component initial, final = 6.1375 2.78219e-05 Final line search alpha, max atom move = 1 2.78219e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78169 | 0.78169 | 0.78169 | 0.0 | 64.56 Neigh | 0.27661 | 0.27661 | 0.27661 | 0.0 | 22.85 Comm | 0.050709 | 0.050709 | 0.050709 | 0.0 | 4.19 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.05 Other | | 0.101 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59868 ave 59868 max 59868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59868 Ave neighs/atom = 516.103 Neighbor list builds = 230 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574040 -2222.3463 -2222.3463 565.83608 -2164.8222 1896.182 1966.1484 -2222.3463 0 574100 -2222.3493 -2222.3493 -42.666147 -40.861041 -37.391773 -49.745627 -2222.3493 0 574200 -2222.3494 -2222.3494 -2.6061572 19.298346 -19.126805 -7.9900131 -2222.3494 0 574300 -2222.3494 -2222.3494 -2.4803242 -3.8365592 -1.2022091 -2.4022043 -2222.3494 0 574400 -2222.3494 -2222.3494 -1.3141794 -1.6614815 0.13474792 -2.4158045 -2222.3494 0 574500 -2222.3494 -2222.3494 -0.9656551 1.4528376 -3.5135694 -0.8362335 -2222.3494 0 574600 -2222.3494 -2222.3494 -0.22281199 -0.40665926 -0.32523969 0.063462986 -2222.3494 0 574700 -2222.3494 -2222.3494 -0.056332177 -0.2914997 0.19635926 -0.07385609 -2222.3494 0 574800 -2222.3494 -2222.3494 -0.00049572577 -0.00092707408 -0.0042544844 0.0036943811 -2222.3494 0 574900 -2222.3494 -2222.3494 -2.9880128e-05 1.9250779e-05 -5.8989402e-05 -4.9901763e-05 -2222.3494 0 574960 -2222.3494 -2222.3494 -2.7851394e-07 4.4382957e-07 -9.2941119e-07 -3.4996022e-07 -2222.3494 0 Loop time of 1.74224 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.34628836 -2222.34942842 -2222.34942842 Force two-norm initial, final = 3.43666 1.52528e-09 Force max component initial, final = 2.05364 8.81638e-10 Final line search alpha, max atom move = 1 8.81638e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.289 | 1.289 | 1.289 | 0.0 | 73.99 Neigh | 0.21941 | 0.21941 | 0.21941 | 0.0 | 12.59 Comm | 0.067748 | 0.067748 | 0.067748 | 0.0 | 3.89 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.06 Other | | 0.1648 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59899 ave 59899 max 59899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59899 Ave neighs/atom = 516.371 Neighbor list builds = 195 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 : 574960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574960 -2221.698 -2221.698 3320.2339 -2587.6939 2638.4172 9909.9783 -2221.698 0 575000 -2221.7259 -2221.7259 -47.129597 -34.20492 -21.488493 -85.695379 -2221.7259 0 575100 -2221.7278 -2221.7278 -284.66575 -364.23865 -334.53282 -155.22579 -2221.7278 0 575200 -2221.7278 -2221.7278 -1.4874496 19.994026 -26.183425 1.72705 -2221.7278 0 575300 -2221.7279 -2221.7279 -5.9685536 0.58241286 -11.156946 -7.3311281 -2221.7279 0 575400 -2221.7279 -2221.7279 0.37734495 3.6916943 -1.1127929 -1.4468666 -2221.7279 0 575500 -2221.7279 -2221.7279 -1.2634501 -1.6973491 -1.266321 -0.82668031 -2221.7279 0 575505 -2221.7279 -2221.7279 0.080522909 -0.056385558 0.34232117 -0.044366887 -2221.7279 0 Loop time of 1.15872 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.69799046 -2221.72785751 -2221.72785751 Force two-norm initial, final = 10.4756 0.000733719 Force max component initial, final = 9.40134 0.00032478 Final line search alpha, max atom move = 1 0.00032478 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7745 | 0.7745 | 0.7745 | 0.0 | 66.84 Neigh | 0.23433 | 0.23433 | 0.23433 | 0.0 | 20.22 Comm | 0.047935 | 0.047935 | 0.047935 | 0.0 | 4.14 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.06 Other | | 0.1012 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 200 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575505 -2220.717 -2220.717 5208.715 -2771.0494 3006.5346 15390.66 -2220.717 0 575600 -2220.7834 -2220.7834 -232.72453 -910.06814 -128.74941 340.64397 -2220.7834 0 575700 -2220.784 -2220.784 -42.553906 -103.80009 -52.013975 28.152342 -2220.784 0 575800 -2220.784 -2220.784 64.191162 -54.158816 104.30142 142.43088 -2220.784 0 575900 -2220.784 -2220.784 0.093970425 0.040616383 0.1282592 0.1130357 -2220.784 0 576000 -2220.784 -2220.784 0.0027982911 0.00318309 0.0046927033 0.00051908 -2220.784 0 576017 -2220.784 -2220.784 -0.0019710518 0.0059593307 -0.0039803909 -0.0078920953 -2220.784 0 Loop time of 1.06096 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.71702116 -2220.78404526 -2220.78404526 Force two-norm initial, final = 15.7936 1.1678e-05 Force max component initial, final = 14.6035 7.48792e-06 Final line search alpha, max atom move = 1 7.48792e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70019 | 0.70019 | 0.70019 | 0.0 | 66.00 Neigh | 0.22677 | 0.22677 | 0.22677 | 0.0 | 21.37 Comm | 0.04426 | 0.04426 | 0.04426 | 0.0 | 4.17 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.06 Other | | 0.08899 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59902 ave 59902 max 59902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59902 Ave neighs/atom = 516.397 Neighbor list builds = 193 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576017 -2219.6122 -2219.6122 6142.7699 -2771.7686 3030.7286 18169.35 -2219.6122 0 576100 -2219.7 -2219.7 -50.588238 -86.193329 -18.543302 -47.028081 -2219.7 0 576200 -2219.7016 -2219.7016 -5.5758173 -5.5371107 -13.275032 2.0846906 -2219.7016 0 576300 -2219.7016 -2219.7016 -3.5297421 6.7551106 -10.593032 -6.7513048 -2219.7016 0 576400 -2219.7016 -2219.7016 0.094905631 0.40709164 0.2138909 -0.33626565 -2219.7016 0 576500 -2219.7016 -2219.7016 0.0021109599 -0.00056652145 0.012109712 -0.005210311 -2219.7016 0 576540 -2219.7016 -2219.7016 0.0043078711 0.0038250372 0.0091958838 -9.7307649e-05 -2219.7016 0 Loop time of 1.14744 on 1 procs for 523 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.61221091 -2219.70159585 -2219.70159585 Force two-norm initial, final = 18.4679 1.75994e-05 Force max component initial, final = 17.2451 8.73051e-06 Final line search alpha, max atom move = 1 8.73051e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74314 | 0.74314 | 0.74314 | 0.0 | 64.77 Neigh | 0.25958 | 0.25958 | 0.25958 | 0.0 | 22.62 Comm | 0.047702 | 0.047702 | 0.047702 | 0.0 | 4.16 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.05 Other | | 0.09627 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59886 ave 59886 max 59886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59886 Ave neighs/atom = 516.259 Neighbor list builds = 216 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576540 -2218.5332 -2218.5332 6141.1933 -2653.4959 2795.6807 18281.395 -2218.5332 0 576600 -2218.621 -2218.621 -743.87454 -1995.8684 -622.92629 387.17103 -2218.621 0 576700 -2218.6229 -2218.6229 35.117976 41.503683 55.221622 8.6286224 -2218.6229 0 576800 -2218.6229 -2218.6229 -7.6046147 -6.8122006 -9.4717654 -6.5298782 -2218.6229 0 576900 -2218.6229 -2218.6229 -1.6933278 -2.5583511 -2.2682608 -0.25337163 -2218.6229 0 577000 -2218.6229 -2218.6229 0.18416162 0.18908819 0.10062785 0.26276881 -2218.6229 0 577100 -2218.6229 -2218.6229 0.0030040666 -0.0010413042 0.0036652305 0.0063882734 -2218.6229 0 577200 -2218.6229 -2218.6229 0.00021559924 0.00021488054 0.00020666746 0.00022524971 -2218.6229 0 577300 -2218.6229 -2218.6229 -4.0522999e-06 -1.2155592e-05 3.3069017e-06 -3.3082092e-06 -2218.6229 0 577325 -2218.6229 -2218.6229 -8.1459654e-08 -1.3976834e-07 4.2492944e-07 -5.2954007e-07 -2218.6229 0 Loop time of 1.53519 on 1 procs for 785 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.53323094 -2218.62289732 -2218.62289732 Force two-norm initial, final = 18.5295 8.66243e-10 Force max component initial, final = 17.3577 5.02758e-10 Final line search alpha, max atom move = 1 5.02758e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.081 | 1.081 | 1.081 | 0.0 | 70.42 Neigh | 0.25372 | 0.25372 | 0.25372 | 0.0 | 16.53 Comm | 0.061639 | 0.061639 | 0.061639 | 0.0 | 4.02 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.06 Other | | 0.1377 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59894 ave 59894 max 59894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59894 Ave neighs/atom = 516.328 Neighbor list builds = 219 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 : 577325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577325 -2217.5593 -2217.5593 5727.3842 -2314.5765 2412.0114 17084.718 -2217.5593 0 577400 -2217.6347 -2217.6347 -577.77437 -52.275882 -887.08509 -793.96212 -2217.6347 0 577500 -2217.6359 -2217.6359 -102.22588 -111.44868 -180.47827 -14.750676 -2217.6359 0 577600 -2217.636 -2217.636 96.378473 25.404387 218.99332 44.737716 -2217.636 0 577700 -2217.636 -2217.636 -1.2010155 -3.280357 -0.22866539 -0.094024114 -2217.636 0 577800 -2217.636 -2217.636 -1.566468 -0.09776272 -1.3316255 -3.2700159 -2217.636 0 577900 -2217.636 -2217.636 0.4033138 -0.42834017 2.3903427 -0.75206113 -2217.636 0 578000 -2217.636 -2217.636 -0.02875724 0.05591007 -0.091046796 -0.051134994 -2217.636 0 578054 -2217.636 -2217.636 0.012424047 0.13454442 -0.083812508 -0.013459772 -2217.636 0 Loop time of 1.55632 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.55927966 -2217.63598276 -2217.63598276 Force two-norm initial, final = 17.2489 0.000151892 Force max component initial, final = 16.2273 0.000127848 Final line search alpha, max atom move = 1 0.000127848 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0607 | 1.0607 | 1.0607 | 0.0 | 68.16 Neigh | 0.29114 | 0.29114 | 0.29114 | 0.0 | 18.71 Comm | 0.063458 | 0.063458 | 0.063458 | 0.0 | 4.08 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.06 Other | | 0.1399 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59862 ave 59862 max 59862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59862 Ave neighs/atom = 516.052 Neighbor list builds = 234 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578054 -2216.7339 -2216.7339 4899.9304 -1938.782 2010.9356 14627.638 -2216.7339 0 578100 -2216.7881 -2216.7881 -582.32194 -499.69185 -667.51564 -579.75834 -2216.7881 0 578200 -2216.7908 -2216.7908 -34.799918 -4.701557 -96.480908 -3.2172903 -2216.7908 0 578300 -2216.7908 -2216.7908 -1.1434554 -2.8990167 -1.6183458 1.0869964 -2216.7908 0 578400 -2216.7908 -2216.7908 -0.079689462 -3.1799782 0.36372925 2.5771806 -2216.7908 0 578500 -2216.7908 -2216.7908 -0.13154933 -0.079515089 -0.26167484 -0.053458059 -2216.7908 0 578600 -2216.7908 -2216.7908 0.0022739423 -0.00054663212 0.0027811138 0.0045873453 -2216.7908 0 578700 -2216.7908 -2216.7908 0.00077023411 0.0010437493 0.00079940546 0.00046754758 -2216.7908 0 578731 -2216.7908 -2216.7908 -5.2115012e-05 -0.0001293479 4.2300072e-05 -6.9297205e-05 -2216.7908 0 Loop time of 1.34252 on 1 procs for 677 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.73390866 -2216.79082076 -2216.79082076 Force two-norm initial, final = 14.7589 1.73787e-07 Force max component initial, final = 13.8984 1.22945e-07 Final line search alpha, max atom move = 1 1.22945e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95246 | 0.95246 | 0.95246 | 0.0 | 70.95 Neigh | 0.21308 | 0.21308 | 0.21308 | 0.0 | 15.87 Comm | 0.053195 | 0.053195 | 0.053195 | 0.0 | 3.96 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.06 Other | | 0.1228 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59838 ave 59838 max 59838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59838 Ave neighs/atom = 515.845 Neighbor list builds = 183 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 : 578731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578731 -2216.0739 -2216.0739 3937.6979 -1547.1082 1568.9683 11791.234 -2216.0739 0 578800 -2216.1103 -2216.1103 144.69528 375.05495 -165.11658 224.14747 -2216.1103 0 578900 -2216.1112 -2216.1112 9.0921234 19.532068 12.968227 -5.2239244 -2216.1112 0 579000 -2216.1112 -2216.1112 18.587432 8.2610967 12.42472 35.07648 -2216.1112 0 579100 -2216.1112 -2216.1112 0.85267451 -0.073636255 0.24725619 2.3844036 -2216.1112 0 579200 -2216.1112 -2216.1112 -0.19541954 0.32980036 -1.1114868 0.19542781 -2216.1112 0 579220 -2216.1112 -2216.1112 -0.056533754 -0.35537414 0.17628812 0.0094847591 -2216.1112 0 Loop time of 1.07708 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.07392895 -2216.11124928 -2216.11124928 Force two-norm initial, final = 11.8857 0.000401108 Force max component initial, final = 11.2068 0.000337861 Final line search alpha, max atom move = 1 0.000337861 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66162 | 0.66162 | 0.66162 | 0.0 | 61.43 Neigh | 0.28357 | 0.28357 | 0.28357 | 0.0 | 26.33 Comm | 0.046032 | 0.046032 | 0.046032 | 0.0 | 4.27 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.05 Other | | 0.0852 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59827 ave 59827 max 59827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59827 Ave neighs/atom = 515.75 Neighbor list builds = 249 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579220 -2215.5869 -2215.5869 2854.4817 -1253.0629 1118.3795 8698.1286 -2215.5869 0 579300 -2215.6071 -2215.6071 40.072585 32.802617 143.22052 -55.805385 -2215.6071 0 579400 -2215.6075 -2215.6075 -4.2060811 -4.6027428 -6.9824567 -1.0330439 -2215.6075 0 579500 -2215.6075 -2215.6075 -0.57517856 0.45621271 -0.51443585 -1.6673125 -2215.6075 0 579600 -2215.6075 -2215.6075 -0.47134806 -0.093034953 -0.86882153 -0.45218769 -2215.6075 0 579700 -2215.6075 -2215.6075 -0.13932325 -0.15516742 -0.06742988 -0.19537245 -2215.6075 0 579800 -2215.6075 -2215.6075 -0.25363394 -0.55879952 -0.12049105 -0.081611251 -2215.6075 0 579900 -2215.6075 -2215.6075 -0.089523027 -0.11825479 0.011915743 -0.16223003 -2215.6075 0 580000 -2215.6075 -2215.6075 -6.1772141e-05 -0.001747913 0.0016091187 -4.6522124e-05 -2215.6075 0 580036 -2215.6075 -2215.6075 0.0012696453 -0.0093213583 0.012215124 0.00091517042 -2215.6075 0 Loop time of 1.52296 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.58689211 -2215.60754354 -2215.60754354 Force two-norm initial, final = 8.77774 1.55449e-05 Force max component initial, final = 8.26914 1.16147e-05 Final line search alpha, max atom move = 1 1.16147e-05 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1345 | 1.1345 | 1.1345 | 0.0 | 74.49 Neigh | 0.18331 | 0.18331 | 0.18331 | 0.0 | 12.04 Comm | 0.059053 | 0.059053 | 0.059053 | 0.0 | 3.88 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.06 Other | | 0.145 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 Neighbor list builds = 164 Dangerous builds = 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 : 580036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580036 -2215.275 -2215.275 1889.3234 -746.7662 728.98972 5685.7468 -2215.275 0 580100 -2215.2836 -2215.2836 -211.44695 -416.65591 297.10617 -514.7911 -2215.2836 0 580200 -2215.2838 -2215.2838 9.7445959 62.077757 -26.360105 -6.4838646 -2215.2838 0 580300 -2215.2838 -2215.2838 -5.3461292 0.55833001 -7.448094 -9.1486236 -2215.2838 0 580400 -2215.2838 -2215.2838 0.25194522 0.37714101 0.15730918 0.22138546 -2215.2838 0 580500 -2215.2838 -2215.2838 1.7358788 1.6582497 1.3154869 2.2338996 -2215.2838 0 580600 -2215.2838 -2215.2838 0.14794896 0.15224745 0.16714292 0.1244565 -2215.2838 0 580700 -2215.2838 -2215.2838 0.30498113 0.35482548 0.32844754 0.23167038 -2215.2838 0 580800 -2215.2838 -2215.2838 0.030128768 0.17298268 0.1266166 -0.20921297 -2215.2838 0 580900 -2215.2838 -2215.2838 0.00046887415 0.00011519012 0.00095948638 0.00033194595 -2215.2838 0 581000 -2215.2838 -2215.2838 -9.0845029e-08 -1.0461532e-07 -1.420484e-07 -2.5871367e-08 -2215.2838 0 581059 -2215.2838 -2215.2838 -6.0289781e-07 -6.8571538e-07 -6.0683339e-07 -5.1614466e-07 -2215.2838 0 Loop time of 1.82837 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.27498643 -2215.2837932 -2215.2837932 Force two-norm initial, final = 5.72245 1.0061e-09 Force max component initial, final = 5.40635 6.52112e-10 Final line search alpha, max atom move = 1 6.52112e-10 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4083 | 1.4083 | 1.4083 | 0.0 | 77.02 Neigh | 0.16903 | 0.16903 | 0.16903 | 0.0 | 9.25 Comm | 0.069769 | 0.069769 | 0.069769 | 0.0 | 3.82 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.02 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.06 Other | | 0.1798 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59793 ave 59793 max 59793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59793 Ave neighs/atom = 515.457 Neighbor list builds = 146 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581059 -2215.139 -2215.139 781.46318 -360.83221 315.10321 2390.1186 -2215.139 0 581100 -2215.1408 -2215.1408 204.03584 139.46386 460.76221 11.88146 -2215.1408 0 581200 -2215.1409 -2215.1409 -14.879249 -31.098567 -13.381503 -0.15767657 -2215.1409 0 581300 -2215.1409 -2215.1409 0.49292004 -1.2138651 0.34318573 2.3494395 -2215.1409 0 581400 -2215.1409 -2215.1409 1.6241719 4.4888274 -3.8804574 4.2641457 -2215.1409 0 581500 -2215.1409 -2215.1409 -0.75738648 -0.37986907 -1.0063119 -0.8859785 -2215.1409 0 581554 -2215.1409 -2215.1409 0.89030093 0.82867605 0.18152699 1.6606997 -2215.1409 0 Loop time of 0.966749 on 1 procs for 495 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.13901222 -2215.14089652 -2215.14089652 Force two-norm initial, final = 2.43104 0.00181364 Force max component initial, final = 2.27296 0.00157929 Final line search alpha, max atom move = 1 0.00157929 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66954 | 0.66954 | 0.66954 | 0.0 | 69.26 Neigh | 0.17149 | 0.17149 | 0.17149 | 0.0 | 17.74 Comm | 0.039147 | 0.039147 | 0.039147 | 0.0 | 4.05 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.06 Other | | 0.08589 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59761 ave 59761 max 59761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59761 Ave neighs/atom = 515.181 Neighbor list builds = 151 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 : 581554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581554 -2215.1784 -2215.1784 -209.09432 71.163649 -99.987063 -598.45955 -2215.1784 0 581600 -2215.1787 -2215.1787 -32.341635 31.677816 115.6244 -244.32712 -2215.1787 0 581700 -2215.1787 -2215.1787 -9.1296472 -27.978313 2.3308881 -1.7415163 -2215.1787 0 581800 -2215.1787 -2215.1787 -2.0869764 -3.8752689 -2.1975338 -0.18812652 -2215.1787 0 581900 -2215.1787 -2215.1787 0.69735987 -1.5360077 2.492692 1.1353954 -2215.1787 0 581930 -2215.1787 -2215.1787 -0.19138042 -0.20055158 -0.26105842 -0.11253126 -2215.1787 0 Loop time of 0.783563 on 1 procs for 376 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.17838826 -2215.17870607 -2215.17870607 Force two-norm initial, final = 0.649299 0.000554744 Force max component initial, final = 0.569154 0.000248272 Final line search alpha, max atom move = 1 0.000248272 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53522 | 0.53522 | 0.53522 | 0.0 | 68.31 Neigh | 0.14486 | 0.14486 | 0.14486 | 0.0 | 18.49 Comm | 0.032274 | 0.032274 | 0.032274 | 0.0 | 4.12 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.06 Other | | 0.07068 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59745 ave 59745 max 59745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59745 Ave neighs/atom = 515.043 Neighbor list builds = 124 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581930 -2215.3928 -2215.3928 -1183.0666 520.39317 -458.18206 -3611.4109 -2215.3928 0 582000 -2215.3965 -2215.3965 -206.92317 -300.65096 -185.59892 -134.51962 -2215.3965 0 582100 -2215.3966 -2215.3966 -0.30440975 -16.056234 1.1658534 13.977152 -2215.3966 0 582200 -2215.3966 -2215.3966 -14.600308 -23.431725 -10.274674 -10.094526 -2215.3966 0 582300 -2215.3966 -2215.3966 0.061618672 -0.12177117 0.1156763 0.19095089 -2215.3966 0 582400 -2215.3966 -2215.3966 0.00042232064 -0.0030942989 0.00038957591 0.0039716849 -2215.3966 0 582500 -2215.3966 -2215.3966 -0.00010682619 0.0014217222 -0.0012969742 -0.00044522657 -2215.3966 0 582600 -2215.3966 -2215.3966 0.00017052829 -0.00085086117 0.00021718303 0.001145263 -2215.3966 0 582617 -2215.3966 -2215.3966 -0.00012122001 -0.00018173576 1.4929554e-05 -0.00019685382 -2215.3966 0 Loop time of 1.3036 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.39275257 -2215.39664578 -2215.39664578 Force two-norm initial, final = 3.64479 4.41194e-07 Force max component initial, final = 3.43452 1.87212e-07 Final line search alpha, max atom move = 1 1.87212e-07 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96011 | 0.96011 | 0.96011 | 0.0 | 73.65 Neigh | 0.16464 | 0.16464 | 0.16464 | 0.0 | 12.63 Comm | 0.051901 | 0.051901 | 0.051901 | 0.0 | 3.98 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.06 Other | | 0.126 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59718 ave 59718 max 59718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59718 Ave neighs/atom = 514.81 Neighbor list builds = 144 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582617 -2215.7824 -2215.7824 -2114.101 962.01821 -819.45604 -6484.8652 -2215.7824 0 582700 -2215.7944 -2215.7944 -78.57181 -67.897769 -30.540378 -137.27728 -2215.7944 0 582800 -2215.7948 -2215.7948 -15.152268 -21.391358 -1.2362253 -22.829221 -2215.7948 0 582900 -2215.7948 -2215.7948 0.18909946 -2.6124544 3.3019923 -0.12223954 -2215.7948 0 583000 -2215.7948 -2215.7948 -0.40552138 -0.69981799 -0.3861796 -0.13056655 -2215.7948 0 583059 -2215.7948 -2215.7948 0.37050038 0.33106969 0.31915005 0.46128138 -2215.7948 0 Loop time of 0.921208 on 1 procs for 442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.78239645 -2215.79477781 -2215.79477781 Force two-norm initial, final = 6.54084 0.000654431 Force max component initial, final = 6.16671 0.000438654 Final line search alpha, max atom move = 1 0.000438654 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60813 | 0.60813 | 0.60813 | 0.0 | 66.01 Neigh | 0.19436 | 0.19436 | 0.19436 | 0.0 | 21.10 Comm | 0.039041 | 0.039041 | 0.039041 | 0.0 | 4.24 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.06 Other | | 0.07904 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 168 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583059 -2216.3461 -2216.3461 -3029.0967 1207.0578 -1154.3491 -9139.9989 -2216.3461 0 583100 -2216.3699 -2216.3699 84.351552 8.3581217 145.00443 99.692102 -2216.3699 0 583200 -2216.3713 -2216.3713 13.090213 16.051876 -2.3254517 25.544213 -2216.3713 0 583300 -2216.3713 -2216.3713 -3.4240992 -2.4511314 -4.7057277 -3.1154384 -2216.3713 0 583400 -2216.3713 -2216.3713 -1.1002019 4.4867507 -5.6030517 -2.1843049 -2216.3713 0 583500 -2216.3713 -2216.3713 -1.2465414 -1.593056 -3.0497914 0.90322309 -2216.3713 0 583600 -2216.3713 -2216.3713 -1.0634517 -1.3096118 -1.2670197 -0.61372358 -2216.3713 0 583700 -2216.3713 -2216.3713 0.0052809155 -0.61382441 0.5202951 0.10937206 -2216.3713 0 583800 -2216.3713 -2216.3713 -0.11754768 -0.31475404 -0.10917234 0.071283348 -2216.3713 0 583900 -2216.3713 -2216.3713 -0.067520707 -0.2007257 0.077663672 -0.079500092 -2216.3713 0 584000 -2216.3713 -2216.3713 -0.0016783412 0.0077820387 -0.047275958 0.034458896 -2216.3713 0 584100 -2216.3713 -2216.3713 -0.040014867 -0.1030498 0.015508508 -0.032503305 -2216.3713 0 584200 -2216.3713 -2216.3713 3.8429573e-05 -0.00032538363 0.00045759639 -1.6924042e-05 -2216.3713 0 584300 -2216.3713 -2216.3713 3.2771718e-06 5.2605063e-06 4.3399576e-06 2.3105156e-07 -2216.3713 0 584356 -2216.3713 -2216.3713 8.4646623e-08 7.6822906e-07 -2.1719884e-07 -2.9709036e-07 -2216.3713 0 Loop time of 2.3253 on 1 procs for 1297 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.3460907 -2216.37133237 -2216.37133237 Force two-norm initial, final = 9.20539 8.18569e-10 Force max component initial, final = 8.69027 7.30249e-10 Final line search alpha, max atom move = 1 7.30249e-10 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7782 | 1.7782 | 1.7782 | 0.0 | 76.47 Neigh | 0.22511 | 0.22511 | 0.22511 | 0.0 | 9.68 Comm | 0.09015 | 0.09015 | 0.09015 | 0.0 | 3.88 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Modify | 0.0014822 | 0.0014822 | 0.0014822 | 0.0 | 0.06 Other | | 0.2301 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59753 ave 59753 max 59753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59753 Ave neighs/atom = 515.112 Neighbor list builds = 204 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584356 -2217.079 -2217.079 -3887.4953 1514.9718 -1516.9366 -11660.521 -2217.079 0 584400 -2217.1188 -2217.1188 149.85142 439.10891 -417.20501 427.65036 -2217.1188 0 584500 -2217.1206 -2217.1206 11.378336 5.355231 49.320898 -20.54112 -2217.1206 0 584600 -2217.1207 -2217.1207 -0.91024705 1.4508192 0.68899775 -4.8705581 -2217.1207 0 584700 -2217.1207 -2217.1207 -0.43108806 -0.30709832 -0.39794589 -0.58821997 -2217.1207 0 584800 -2217.1207 -2217.1207 0.21913978 0.077805661 0.37754887 0.20206481 -2217.1207 0 584900 -2217.1207 -2217.1207 0.030825718 0.012048797 0.050945475 0.02948288 -2217.1207 0 584923 -2217.1207 -2217.1207 -0.034045407 0.033005928 -0.093594481 -0.041547667 -2217.1207 0 Loop time of 1.10157 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.07901398 -2217.12066524 -2217.12066524 Force two-norm initial, final = 11.7449 0.000103307 Force max component initial, final = 11.0844 8.89483e-05 Final line search alpha, max atom move = 1 8.89483e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76921 | 0.76921 | 0.76921 | 0.0 | 69.83 Neigh | 0.1867 | 0.1867 | 0.1867 | 0.0 | 16.95 Comm | 0.044893 | 0.044893 | 0.044893 | 0.0 | 4.08 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.06 Other | | 0.09993 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59755 ave 59755 max 59755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59755 Ave neighs/atom = 515.129 Neighbor list builds = 160 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584923 -2217.9687 -2217.9687 -4561.0955 1867.4346 -1809.5839 -13741.137 -2217.9687 0 585000 -2218.027 -2218.027 -264.03676 483.10442 -581.51813 -693.69656 -2218.027 0 585100 -2218.028 -2218.028 7.4214934 -25.865273 46.220252 1.9095005 -2218.028 0 585200 -2218.0281 -2218.0281 -5.0201416 3.4523017 -8.2795618 -10.233165 -2218.0281 0 585300 -2218.0281 -2218.0281 -3.1254214 -7.4036295 -4.9401692 2.9675344 -2218.0281 0 585400 -2218.0281 -2218.0281 0.31490198 -0.64496574 2.5455793 -0.95590759 -2218.0281 0 585500 -2218.0281 -2218.0281 1.3483211 0.91512699 1.8334408 1.2963955 -2218.0281 0 585596 -2218.0281 -2218.0281 -0.0010944023 0.030407567 0.011135643 -0.044826417 -2218.0281 0 Loop time of 1.44112 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.96870523 -2218.02806735 -2218.02806735 Force two-norm initial, final = 13.8603 5.28989e-05 Force max component initial, final = 13.0586 4.26011e-05 Final line search alpha, max atom move = 1 4.26011e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93995 | 0.93995 | 0.93995 | 0.0 | 65.22 Neigh | 0.31534 | 0.31534 | 0.31534 | 0.0 | 21.88 Comm | 0.060866 | 0.060866 | 0.060866 | 0.0 | 4.22 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.06 Other | | 0.124 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 269 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585596 -2218.9863 -2218.9863 -5153.3751 2100.232 -2180.5611 -15379.796 -2218.9863 0 585600 -2219.0294 -2219.0294 2047.2131 4480.5695 11600.896 -9939.8267 -2219.0294 0 585700 -2219.0612 -2219.0612 60.57485 217.20694 -24.306449 -11.175942 -2219.0612 0 585800 -2219.0615 -2219.0615 -0.41199534 -15.36166 -12.870309 26.995983 -2219.0615 0 585900 -2219.0615 -2219.0615 -7.9234687 -4.6765311 -5.6805707 -13.413304 -2219.0615 0 586000 -2219.0615 -2219.0615 -1.3440264 2.5731144 2.6502438 -9.2554372 -2219.0615 0 586100 -2219.0615 -2219.0615 -0.071924051 -0.049879946 -0.10099152 -0.064900688 -2219.0615 0 586200 -2219.0615 -2219.0615 -0.0013468868 -8.5527375e-05 -0.0056759341 0.001720801 -2219.0615 0 586300 -2219.0615 -2219.0615 -8.3249719e-05 0.00071107081 -0.00014244072 -0.00081837925 -2219.0615 0 586400 -2219.0615 -2219.0615 -5.1927258e-08 3.0925359e-07 -7.9609544e-08 -3.8542582e-07 -2219.0615 0 586454 -2219.0615 -2219.0615 -5.7959632e-08 -1.3001874e-07 5.0071192e-08 -9.3931352e-08 -2219.0615 0 Loop time of 1.60659 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.98625013 -2219.06148243 -2219.06148243 Force two-norm initial, final = 15.5325 1.78085e-10 Force max component initial, final = 14.6112 1.23465e-10 Final line search alpha, max atom move = 1 1.23465e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1638 | 1.1638 | 1.1638 | 0.0 | 72.44 Neigh | 0.22546 | 0.22546 | 0.22546 | 0.0 | 14.03 Comm | 0.064161 | 0.064161 | 0.064161 | 0.0 | 3.99 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.06 Other | | 0.152 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 Neighbor list builds = 200 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586454 -2220.0734 -2220.0734 -5420.2479 2266.8935 -2468.3243 -16059.313 -2220.0734 0 586500 -2220.1522 -2220.1522 122.88245 -278.17205 255.34107 391.47834 -2220.1522 0 586600 -2220.1564 -2220.1564 114.07297 -35.862449 257.87335 120.20801 -2220.1564 0 586700 -2220.1565 -2220.1565 -15.021123 13.237562 -33.72351 -24.57742 -2220.1565 0 586800 -2220.1565 -2220.1565 -3.1713717 -10.970709 -3.5917752 5.0483687 -2220.1565 0 586900 -2220.1565 -2220.1565 3.0267085 4.5996955 4.1091238 0.37130605 -2220.1565 0 587000 -2220.1565 -2220.1565 0.20415435 0.3806187 -0.0052109524 0.23705531 -2220.1565 0 587100 -2220.1565 -2220.1565 0.049871156 -0.0088816193 -0.025993215 0.1844883 -2220.1565 0 587200 -2220.1565 -2220.1565 -0.00039527075 0.025939853 -0.019009393 -0.0081162728 -2220.1565 0 587263 -2220.1565 -2220.1565 9.9240911e-05 0.00025550273 0.00031229734 -0.00027007734 -2220.1565 0 Loop time of 1.53879 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.07338881 -2220.15653189 -2220.15653189 Force two-norm initial, final = 16.2555 9.44239e-07 Force max component initial, final = 15.2513 2.96497e-07 Final line search alpha, max atom move = 1 2.96497e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0958 | 1.0958 | 1.0958 | 0.0 | 71.21 Neigh | 0.23326 | 0.23326 | 0.23326 | 0.0 | 15.16 Comm | 0.063156 | 0.063156 | 0.063156 | 0.0 | 4.10 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.06 Other | | 0.1455 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 208 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 : 587263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587263 -2221.1291 -2221.1291 -5147.9352 2378.0229 -2618.6553 -15203.173 -2221.1291 0 587300 -2221.2 -2221.2 -584.75227 -528.70869 42.138496 -1267.6866 -2221.2 0 587400 -2221.2044 -2221.2044 80.974039 -42.244941 81.143807 204.02325 -2221.2044 0 587500 -2221.2046 -2221.2046 -18.216228 -6.341303 -5.4270139 -42.880367 -2221.2046 0 587600 -2221.2046 -2221.2046 -1.1101626 -0.72615441 -1.0065394 -1.597794 -2221.2046 0 587700 -2221.2046 -2221.2046 0.97088629 2.6910057 6.9333024 -6.7116492 -2221.2046 0 587800 -2221.2046 -2221.2046 -0.020947188 0.0025526803 -0.076233202 0.010838958 -2221.2046 0 587829 -2221.2046 -2221.2046 0.031388484 0.01946069 -0.024022425 0.098727188 -2221.2046 0 Loop time of 1.21527 on 1 procs for 566 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.12914496 -2221.20457828 -2221.20457828 Force two-norm initial, final = 15.4683 9.90935e-05 Force max component initial, final = 14.4329 9.37315e-05 Final line search alpha, max atom move = 1 9.37315e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79471 | 0.79471 | 0.79471 | 0.0 | 65.39 Neigh | 0.26034 | 0.26034 | 0.26034 | 0.0 | 21.42 Comm | 0.051781 | 0.051781 | 0.051781 | 0.0 | 4.26 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.05 Other | | 0.1076 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59774 ave 59774 max 59774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59774 Ave neighs/atom = 515.293 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 : 587829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587829 -2221.994 -2221.994 -4133.7993 2342.5812 -2609.471 -12134.508 -2221.994 0 587900 -2222.0414 -2222.0414 -73.160103 -241.28491 28.837915 -7.0333138 -2222.0414 0 588000 -2222.0431 -2222.0431 -50.153845 -84.119585 -22.16707 -44.17488 -2222.0431 0 588100 -2222.0431 -2222.0431 -4.9616956 9.3490667 14.266464 -38.500618 -2222.0431 0 588200 -2222.0431 -2222.0431 -0.23264995 0.98943303 2.3277113 -4.0150942 -2222.0431 0 588300 -2222.0431 -2222.0431 -3.6986476 -0.012462382 -12.118193 1.0347123 -2222.0431 0 588400 -2222.0431 -2222.0431 0.20386295 0.092159276 0.67859093 -0.15916135 -2222.0431 0 588500 -2222.0431 -2222.0431 -0.00055291013 -0.011222871 0.0038498746 0.005714266 -2222.0431 0 588526 -2222.0431 -2222.0431 -0.00045954658 0.0003018006 -0.0015421425 -0.00013829783 -2222.0431 0 Loop time of 1.40123 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.99401296 -2222.04310018 -2222.04310018 Force two-norm initial, final = 12.5187 2.15876e-06 Force max component initial, final = 11.5158 1.46328e-06 Final line search alpha, max atom move = 1 1.46328e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95253 | 0.95253 | 0.95253 | 0.0 | 67.98 Neigh | 0.26325 | 0.26325 | 0.26325 | 0.0 | 18.79 Comm | 0.058498 | 0.058498 | 0.058498 | 0.0 | 4.17 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.06 Other | | 0.1259 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 239 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588526 -2222.4676 -2222.4676 -2154.6425 2275.632 -2258.4383 -6481.1211 -2222.4676 0 588600 -2222.4825 -2222.4825 -12.615209 139.54028 25.575256 -202.96116 -2222.4825 0 588700 -2222.4828 -2222.4828 -27.440707 -44.878491 45.01076 -82.454389 -2222.4828 0 588800 -2222.4829 -2222.4829 -2.9118583 -9.4824298 4.1636226 -3.4167678 -2222.4829 0 588900 -2222.4829 -2222.4829 -1.6900231 -1.7060878 -5.7923447 2.4283631 -2222.4829 0 589000 -2222.4829 -2222.4829 -0.10069001 -0.16113922 -0.085567473 -0.055363346 -2222.4829 0 589100 -2222.4829 -2222.4829 -0.0047830167 -0.013353933 -0.00021534869 -0.00077976827 -2222.4829 0 589200 -2222.4829 -2222.4829 -0.00012684454 -0.00021176569 3.3528668e-06 -0.00017212079 -2222.4829 0 589300 -2222.4829 -2222.4829 1.8317757e-07 -7.576035e-08 3.3195693e-07 2.9333614e-07 -2222.4829 0 589301 -2222.4829 -2222.4829 2.9733856e-07 5.2528221e-07 5.2855809e-07 -1.6182461e-07 -2222.4829 0 Loop time of 1.44215 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.46763955 -2222.48287559 -2222.48287559 Force two-norm initial, final = 7.15428 7.29771e-10 Force max component initial, final = 6.14907 5.0146e-10 Final line search alpha, max atom move = 1 5.0146e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0695 | 1.0695 | 1.0695 | 0.0 | 74.16 Neigh | 0.17413 | 0.17413 | 0.17413 | 0.0 | 12.07 Comm | 0.057336 | 0.057336 | 0.057336 | 0.0 | 3.98 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.06 Other | | 0.1402 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 160 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589301 -2222.3749 -2222.3749 549.64679 1878.3483 -1698.4398 1469.0319 -2222.3749 0 589400 -2222.3775 -2222.3775 -10.538008 -31.244525 2.493504 -2.863001 -2222.3775 0 589500 -2222.3776 -2222.3776 -4.9844183 2.003838 2.2215669 -19.17866 -2222.3776 0 589600 -2222.3776 -2222.3776 0.8750512 0.55871347 0.49845534 1.5679848 -2222.3776 0 589700 -2222.3776 -2222.3776 0.77620443 1.2833694 0.35411855 0.69112535 -2222.3776 0 589800 -2222.3776 -2222.3776 -0.060997792 -0.067427909 -0.081999386 -0.03356608 -2222.3776 0 589900 -2222.3776 -2222.3776 -0.0025475341 -0.00085276016 -0.0073387798 0.00054893767 -2222.3776 0 590000 -2222.3776 -2222.3776 -0.0015239108 -0.0055500651 -0.0037462908 0.0047246235 -2222.3776 0 590100 -2222.3776 -2222.3776 -1.4921778e-06 -1.4063837e-06 -1.3929123e-06 -1.6772373e-06 -2222.3776 0 590159 -2222.3776 -2222.3776 -2.9149181e-07 9.2334558e-08 -4.8583282e-07 -4.8097716e-07 -2222.3776 0 Loop time of 1.54916 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.37491712 -2222.37756667 -2222.37756667 Force two-norm initial, final = 2.90984 6.68753e-10 Force max component initial, final = 1.78188 4.60927e-10 Final line search alpha, max atom move = 1 4.60927e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.175 | 1.175 | 1.175 | 0.0 | 75.85 Neigh | 0.15701 | 0.15701 | 0.15701 | 0.0 | 10.13 Comm | 0.060547 | 0.060547 | 0.060547 | 0.0 | 3.91 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.06 Other | | 0.1554 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 136 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590159 -2221.6762 -2221.6762 3644.8488 1373.5128 -836.58755 10397.621 -2221.6762 0 590200 -2221.7072 -2221.7072 937.87525 472.17065 1453.8752 887.57994 -2221.7072 0 590300 -2221.7094 -2221.7094 5.2615537 -68.893678 108.93083 -24.252487 -2221.7094 0 590400 -2221.7095 -2221.7095 -0.4938965 4.5065836 -2.0121541 -3.976119 -2221.7095 0 590500 -2221.7095 -2221.7095 -0.91364898 -2.8073752 -2.5560125 2.6224407 -2221.7095 0 590600 -2221.7095 -2221.7095 0.10533105 -0.085413427 0.081631777 0.31977481 -2221.7095 0 590700 -2221.7095 -2221.7095 -0.056777582 -0.11428003 -0.28955249 0.23349978 -2221.7095 0 590800 -2221.7095 -2221.7095 0.0052462597 0.0050842997 0.0033879053 0.007266574 -2221.7095 0 590900 -2221.7095 -2221.7095 -1.3525607e-06 1.9847885e-05 -8.1692402e-06 -1.5736327e-05 -2221.7095 0 590942 -2221.7095 -2221.7095 9.5107806e-09 -3.3060018e-08 5.9748704e-08 1.8436563e-09 -2221.7095 0 Loop time of 1.46711 on 1 procs for 783 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.67623923 -2221.70953257 -2221.70953257 Force two-norm initial, final = 10.4818 9.60805e-11 Force max component initial, final = 9.86392 5.66949e-11 Final line search alpha, max atom move = 1 5.66949e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0514 | 1.0514 | 1.0514 | 0.0 | 71.66 Neigh | 0.21666 | 0.21666 | 0.21666 | 0.0 | 14.77 Comm | 0.059407 | 0.059407 | 0.059407 | 0.0 | 4.05 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.07 Other | | 0.1385 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 191 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 : 590942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590942 -2220.5129 -2220.5129 6246.7818 570.48564 29.111981 18140.748 -2220.5129 0 591000 -2220.6013 -2220.6013 -132.2951 87.960309 -193.48103 -291.36458 -2220.6013 0 591100 -2220.6043 -2220.6043 135.41546 -33.485415 208.17487 231.55692 -2220.6043 0 591200 -2220.6044 -2220.6044 -5.1070227 3.8272028 3.8727308 -23.021002 -2220.6044 0 591300 -2220.6044 -2220.6044 9.2128619 26.34638 -8.2002739 9.4924794 -2220.6044 0 591400 -2220.6044 -2220.6044 -28.703288 -31.945204 -37.653789 -16.510871 -2220.6044 0 591500 -2220.6044 -2220.6044 -0.52413295 -0.83088323 -0.69767521 -0.043840399 -2220.6044 0 591544 -2220.6044 -2220.6044 -0.092700415 0.065196284 -0.50773631 0.16443878 -2220.6044 0 Loop time of 1.26353 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.51293354 -2220.60440606 -2220.60440606 Force two-norm initial, final = 18.0511 0.000534142 Force max component initial, final = 17.2132 0.000481933 Final line search alpha, max atom move = 1 0.000481933 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83416 | 0.83416 | 0.83416 | 0.0 | 66.02 Neigh | 0.26446 | 0.26446 | 0.26446 | 0.0 | 20.93 Comm | 0.052776 | 0.052776 | 0.052776 | 0.0 | 4.18 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.05 Other | | 0.1113 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59772 ave 59772 max 59772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59772 Ave neighs/atom = 515.276 Neighbor list builds = 229 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591544 -2219.1145 -2219.1145 7827.3745 -150.18556 599.47801 23032.831 -2219.1145 0 591600 -2219.252 -2219.252 677.03089 834.13036 562.47262 634.48968 -2219.252 0 591700 -2219.2553 -2219.2553 -14.367733 -74.614625 72.732214 -41.220788 -2219.2553 0 591800 -2219.2553 -2219.2553 -6.0364441 -17.601965 7.0062567 -7.5136242 -2219.2553 0 591900 -2219.2553 -2219.2553 10.676331 27.78259 -7.2497453 11.496149 -2219.2553 0 592000 -2219.2553 -2219.2553 -0.3705089 0.49775615 -1.1525648 -0.45671806 -2219.2553 0 592100 -2219.2553 -2219.2553 0.00023614927 0.00083654225 -0.00066956929 0.00054147485 -2219.2553 0 592158 -2219.2553 -2219.2553 4.8677586e-05 0.00049871115 -0.00039657604 4.3897649e-05 -2219.2553 0 Loop time of 1.2656 on 1 procs for 614 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 = -2219.11453829 -2219.25534441 -2219.25534441 Force two-norm initial, final = 22.8971 6.12905e-07 Force max component initial, final = 21.8628 4.73646e-07 Final line search alpha, max atom move = 1 4.73646e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83981 | 0.83981 | 0.83981 | 0.0 | 66.36 Neigh | 0.26105 | 0.26105 | 0.26105 | 0.0 | 20.63 Comm | 0.052806 | 0.052806 | 0.052806 | 0.0 | 4.17 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.06 Other | | 0.1111 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59772 ave 59772 max 59772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59772 Ave neighs/atom = 515.276 Neighbor list builds = 229 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592158 -2217.6788 -2217.6788 8283.6369 -915.29629 906.36867 24859.838 -2217.6788 0 592200 -2217.8282 -2217.8282 -1321.1407 -4555.5438 -2088.0363 2680.1581 -2217.8282 0 592300 -2217.8379 -2217.8379 -810.18109 -909.72017 -348.73587 -1172.0872 -2217.8379 0 592400 -2217.8383 -2217.8383 7.3250667 -96.18146 -27.130359 145.28702 -2217.8383 0 592500 -2217.8383 -2217.8383 0.51384748 -2.6445903 4.790749 -0.60461628 -2217.8383 0 592600 -2217.8383 -2217.8383 -1.6831295 -3.5295603 -1.9206593 0.40083101 -2217.8383 0 592700 -2217.8383 -2217.8383 -0.19295704 -0.16399329 -0.17082576 -0.24405208 -2217.8383 0 592800 -2217.8383 -2217.8383 -0.15281764 0.10847858 -0.063401646 -0.50352984 -2217.8383 0 592900 -2217.8383 -2217.8383 -6.2826142e-05 0.00010658621 -1.5954949e-05 -0.00027910969 -2217.8383 0 592968 -2217.8383 -2217.8383 2.046634e-07 1.3545312e-07 -2.0382996e-06 2.5168367e-06 -2217.8383 0 Loop time of 1.54173 on 1 procs for 810 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.678764 -2217.83830129 -2217.83830129 Force two-norm initial, final = 24.7244 1.53177e-08 Force max component initial, final = 23.6075 3.17203e-09 Final line search alpha, max atom move = 1 3.17203e-09 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0871 | 1.0871 | 1.0871 | 0.0 | 70.51 Neigh | 0.24945 | 0.24945 | 0.24945 | 0.0 | 16.18 Comm | 0.062653 | 0.062653 | 0.062653 | 0.0 | 4.06 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.06 Other | | 0.1414 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59776 ave 59776 max 59776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59776 Ave neighs/atom = 515.31 Neighbor list builds = 223 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592968 -2216.3239 -2216.3239 8102.072 -1297.7866 1012.0903 24591.912 -2216.3239 0 593000 -2216.467 -2216.467 1065.03 -631.62449 1420.8727 2405.8417 -2216.467 0 593100 -2216.4757 -2216.4757 330.17836 155.40537 720.57152 114.55817 -2216.4757 0 593200 -2216.4763 -2216.4763 -6.0509762 -5.7096425 -31.11477 18.671484 -2216.4763 0 593300 -2216.4764 -2216.4764 -58.134504 -127.23758 -13.383994 -33.781939 -2216.4764 0 593400 -2216.4764 -2216.4764 5.2383755 8.053218 3.8550754 3.8068331 -2216.4764 0 593500 -2216.4764 -2216.4764 -0.34640133 -3.6562176 0.64606008 1.9709535 -2216.4764 0 593600 -2216.4764 -2216.4764 0.68171177 1.2306599 1.0194311 -0.20495561 -2216.4764 0 593700 -2216.4764 -2216.4764 3.0470401 3.1253084 2.2856413 3.7301704 -2216.4764 0 593800 -2216.4764 -2216.4764 -0.35278134 -0.36493589 -0.27815426 -0.41525387 -2216.4764 0 593900 -2216.4764 -2216.4764 -0.025243693 0.0087860038 -0.035765608 -0.048751476 -2216.4764 0 594000 -2216.4764 -2216.4764 -0.00013905399 0.00073913568 -0.00065427145 -0.0005020262 -2216.4764 0 594091 -2216.4764 -2216.4764 4.6037122e-07 6.9931924e-07 -1.9719973e-07 8.7899417e-07 -2216.4764 0 Loop time of 2.15752 on 1 procs for 1123 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.3239428 -2216.47639787 -2216.47639787 Force two-norm initial, final = 24.4522 1.13512e-09 Force max component initial, final = 23.3644 8.35083e-10 Final line search alpha, max atom move = 1 8.35083e-10 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5448 | 1.5448 | 1.5448 | 0.0 | 71.60 Neigh | 0.31913 | 0.31913 | 0.31913 | 0.0 | 14.79 Comm | 0.088011 | 0.088011 | 0.088011 | 0.0 | 4.08 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0012684 | 0.0012684 | 0.0012684 | 0.0 | 0.06 Other | | 0.2041 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59788 ave 59788 max 59788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59788 Ave neighs/atom = 515.414 Neighbor list builds = 273 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594091 -2215.9451 -2215.9451 2882.9331 633.1985 -789.6876 8805.2885 -2215.9451 0 594100 -2215.9608 -2215.9608 -2257.27 -6813.578 2329.9022 -2288.1343 -2215.9608 0 594200 -2215.9661 -2215.9661 27.807544 132.42968 -56.266003 7.2589519 -2215.9661 0 594300 -2215.9662 -2215.9662 -7.5030201 -39.865998 1.8267223 15.530216 -2215.9662 0 594400 -2215.9662 -2215.9662 -0.96847205 -9.4409834 6.4731688 0.062398522 -2215.9662 0 594500 -2215.9662 -2215.9662 0.53511654 -0.72934107 3.7929066 -1.4582159 -2215.9662 0 594600 -2215.9662 -2215.9662 -0.01156216 0.012120244 -0.073947418 0.027140693 -2215.9662 0 594627 -2215.9662 -2215.9662 0.063510687 0.16484157 0.10832122 -0.082630729 -2215.9662 0 Loop time of 1.05769 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.94513724 -2215.96616558 -2215.96616558 Force two-norm initial, final = 8.78725 0.000207146 Force max component initial, final = 8.36991 0.000156719 Final line search alpha, max atom move = 1 0.000156719 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73392 | 0.73392 | 0.73392 | 0.0 | 69.39 Neigh | 0.18273 | 0.18273 | 0.18273 | 0.0 | 17.28 Comm | 0.043269 | 0.043269 | 0.043269 | 0.0 | 4.09 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.06 Other | | 0.09698 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59772 ave 59772 max 59772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59772 Ave neighs/atom = 515.276 Neighbor list builds = 161 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594627 -2214.5932 -2214.5932 7484.191 -1370.0103 793.33163 23029.252 -2214.5932 0 594700 -2214.7227 -2214.7227 79.836943 60.477127 126.96045 52.073258 -2214.7227 0 594800 -2214.7254 -2214.7254 102.11657 -100.87644 113.6267 293.59946 -2214.7254 0 594900 -2214.7255 -2214.7255 -39.952833 -61.557431 15.539456 -73.840523 -2214.7255 0 595000 -2214.7255 -2214.7255 -22.053729 -19.716647 -11.254456 -35.190084 -2214.7255 0 595100 -2214.7255 -2214.7255 0.06235862 3.4158563 -1.248806 -1.9799745 -2214.7255 0 595200 -2214.7255 -2214.7255 0.82821353 -7.6084351 8.0155351 2.0775406 -2214.7255 0 595300 -2214.7255 -2214.7255 0.00036894364 0.020964612 -0.0020211518 -0.017836629 -2214.7255 0 595400 -2214.7255 -2214.7255 -3.0072014e-06 0.00012604588 -7.2908519e-05 -6.2158962e-05 -2214.7255 0 595490 -2214.7255 -2214.7255 -3.1910005e-07 7.0921614e-07 1.5753322e-07 -1.8240495e-06 -2214.7255 0 Loop time of 1.70187 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.59322736 -2214.7254959 -2214.7254959 Force two-norm initial, final = 22.8861 1.88022e-09 Force max component initial, final = 21.8947 1.73415e-09 Final line search alpha, max atom move = 1 1.73415e-09 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.183 | 1.183 | 1.183 | 0.0 | 69.51 Neigh | 0.2918 | 0.2918 | 0.2918 | 0.0 | 17.15 Comm | 0.069868 | 0.069868 | 0.069868 | 0.0 | 4.11 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.06 Other | | 0.156 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 251 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595490 -2213.556 -2213.556 6460.7064 -1458.1721 701.21642 20139.075 -2213.556 0 595500 -2213.6369 -2213.6369 2017.3197 4930.0178 -1939.0389 3060.9803 -2213.6369 0 595600 -2213.656 -2213.656 -24.677317 -9.5199488 3.9328389 -68.444843 -2213.656 0 595700 -2213.6571 -2213.6571 7.1105122 37.769074 19.312115 -35.749652 -2213.6571 0 595800 -2213.6571 -2213.6571 -15.580299 13.134653 -28.957091 -30.918459 -2213.6571 0 595900 -2213.6571 -2213.6571 -4.4576119 -4.1040501 -8.0512722 -1.2175136 -2213.6571 0 596000 -2213.6571 -2213.6571 -0.44146241 -0.7923912 -0.96412703 0.432131 -2213.6571 0 596100 -2213.6571 -2213.6571 1.3750354 1.9879032 1.4634717 0.6737313 -2213.6571 0 596200 -2213.6571 -2213.6571 0.19382753 0.01668423 0.48670129 0.078097075 -2213.6571 0 596300 -2213.6571 -2213.6571 0.014258918 0.037320748 0.010689556 -0.0052335508 -2213.6571 0 596400 -2213.6571 -2213.6571 0.0004752992 -0.00033487124 0.0029908422 -0.0012300734 -2213.6571 0 596500 -2213.6571 -2213.6571 0.000149737 0.00025022407 0.00013349754 6.5489388e-05 -2213.6571 0 596566 -2213.6571 -2213.6571 3.0947773e-06 1.1875708e-06 3.2879458e-06 4.8088152e-06 -2213.6571 0 Loop time of 1.99594 on 1 procs for 1076 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.5560115 -2213.65714271 -2213.65714271 Force two-norm initial, final = 20.0166 5.82633e-09 Force max component initial, final = 19.1561 4.57403e-09 Final line search alpha, max atom move = 1 4.57403e-09 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4615 | 1.4615 | 1.4615 | 0.0 | 73.22 Neigh | 0.26423 | 0.26423 | 0.26423 | 0.0 | 13.24 Comm | 0.079102 | 0.079102 | 0.079102 | 0.0 | 3.96 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.06 Other | | 0.1896 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 226 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 : 596566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596566 -2212.6962 -2212.6962 5337.7468 -1390.1009 586.6375 16816.704 -2212.6962 0 596600 -2212.7641 -2212.7641 -689.21457 -971.02475 -597.45335 -499.16559 -2212.7641 0 596700 -2212.7677 -2212.7677 42.795211 340.62772 -119.07037 -93.17171 -2212.7677 0 596800 -2212.7678 -2212.7678 13.948525 33.205988 11.867064 -3.2274767 -2212.7678 0 596900 -2212.7678 -2212.7678 -15.012543 -51.899185 2.1553406 4.7062156 -2212.7678 0 597000 -2212.7678 -2212.7678 -2.1833872 -2.7231148 -1.4519983 -2.3750485 -2212.7678 0 597100 -2212.7678 -2212.7678 0.96780657 -0.32176174 1.3658242 1.8593573 -2212.7678 0 597133 -2212.7678 -2212.7678 -0.17856518 -0.27528498 0.01417988 -0.27459045 -2212.7678 0 Loop time of 1.16817 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.69623562 -2212.76783518 -2212.76783518 Force two-norm initial, final = 16.7263 0.000537163 Force max component initial, final = 16.0027 0.000262066 Final line search alpha, max atom move = 1 0.000262066 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77214 | 0.77214 | 0.77214 | 0.0 | 66.10 Neigh | 0.24536 | 0.24536 | 0.24536 | 0.0 | 21.00 Comm | 0.049061 | 0.049061 | 0.049061 | 0.0 | 4.20 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.06 Other | | 0.1008 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59691 ave 59691 max 59691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59691 Ave neighs/atom = 514.578 Neighbor list builds = 219 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597133 -2212.0088 -2212.0088 4264.2853 -1224.8204 533.94486 13483.732 -2212.0088 0 597200 -2212.0542 -2212.0542 120.16796 -189.87896 435.00142 115.38141 -2212.0542 0 597300 -2212.0556 -2212.0556 -17.393339 -76.316054 -0.43567731 24.571714 -2212.0556 0 597400 -2212.0556 -2212.0556 -3.4194206 9.7194507 -32.34975 12.372038 -2212.0556 0 597500 -2212.0556 -2212.0556 -0.30571177 6.8185827 -2.8974235 -4.8382946 -2212.0556 0 597600 -2212.0556 -2212.0556 -0.0036116024 0.77049555 -0.051831789 -0.72949856 -2212.0556 0 597700 -2212.0556 -2212.0556 0.10141147 0.24370865 0.13072359 -0.07019782 -2212.0556 0 597705 -2212.0556 -2212.0556 0.026833966 -0.39177445 -0.31664274 0.78891909 -2212.0556 0 Loop time of 1.14017 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.00884415 -2212.05558238 -2212.05558238 Force two-norm initial, final = 13.4207 0.000895113 Force max component initial, final = 12.8357 0.000751002 Final line search alpha, max atom move = 1 0.000751002 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78635 | 0.78635 | 0.78635 | 0.0 | 68.97 Neigh | 0.20335 | 0.20335 | 0.20335 | 0.0 | 17.83 Comm | 0.046735 | 0.046735 | 0.046735 | 0.0 | 4.10 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.06 Other | | 0.1029 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 180 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597705 -2211.4893 -2211.4893 3217.6803 -951.27312 376.86826 10227.446 -2211.4893 0 597800 -2211.5165 -2211.5165 -40.937885 69.440249 -3.1380167 -189.11589 -2211.5165 0 597900 -2211.5166 -2211.5166 -7.7377926 13.851816 -12.765892 -24.299301 -2211.5166 0 598000 -2211.5166 -2211.5166 -6.3596053 -12.152003 10.436058 -17.36287 -2211.5166 0 598100 -2211.5166 -2211.5166 -3.6310977 -2.2796092 -7.7687984 -0.84488547 -2211.5166 0 598200 -2211.5166 -2211.5166 -1.0118422 -2.0351941 0.36777747 -1.3681099 -2211.5166 0 598300 -2211.5166 -2211.5166 0.49638165 1.8312388 -0.50651793 0.16442408 -2211.5166 0 598400 -2211.5166 -2211.5166 0.25401612 0.0060734222 0.2630555 0.49291945 -2211.5166 0 598500 -2211.5166 -2211.5166 0.003494431 0.0003646968 0.016795568 -0.0066769719 -2211.5166 0 598600 -2211.5166 -2211.5166 -0.0073642303 -0.0079149956 -0.0072535011 -0.0069241942 -2211.5166 0 598650 -2211.5166 -2211.5166 0.029076085 0.033685013 0.037071472 0.016471772 -2211.5166 0 Loop time of 1.80771 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.48934797 -2211.51660453 -2211.51660453 Force two-norm initial, final = 10.1778 5.04854e-05 Force max component initial, final = 9.7388 3.53076e-05 Final line search alpha, max atom move = 1 3.53076e-05 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2774 | 1.2774 | 1.2774 | 0.0 | 70.66 Neigh | 0.28925 | 0.28925 | 0.28925 | 0.0 | 16.00 Comm | 0.072966 | 0.072966 | 0.072966 | 0.0 | 4.04 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.06 Other | | 0.1668 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 254 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 : 598650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598650 -2211.1322 -2211.1322 2161.8399 -803.98484 273.30251 7016.2021 -2211.1322 0 598700 -2211.145 -2211.145 640.72748 657.13749 1090.6295 174.41545 -2211.145 0 598800 -2211.1453 -2211.1453 -45.576102 -64.210957 -96.937336 24.419986 -2211.1453 0 598900 -2211.1454 -2211.1454 -9.3381617 5.6737577 -0.92734646 -32.760896 -2211.1454 0 599000 -2211.1454 -2211.1454 -4.9761211 -6.3886542 -2.3794635 -6.1602457 -2211.1454 0 599100 -2211.1454 -2211.1454 0.085510133 -0.27939963 0.7154074 -0.17947738 -2211.1454 0 599200 -2211.1454 -2211.1454 0.013472293 0.021047476 0.0019725473 0.017396856 -2211.1454 0 599300 -2211.1454 -2211.1454 -0.00056064864 0.001374823 -0.003588348 0.00053157906 -2211.1454 0 599368 -2211.1454 -2211.1454 5.1956907e-05 0.0002042691 -0.0001083894 5.999102e-05 -2211.1454 0 Loop time of 1.37808 on 1 procs for 718 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.13224901 -2211.14536363 -2211.14536363 Force two-norm initial, final = 6.99714 5.75081e-07 Force max component initial, final = 6.68253 1.94589e-07 Final line search alpha, max atom move = 1 1.94589e-07 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99583 | 0.99583 | 0.99583 | 0.0 | 72.26 Neigh | 0.19733 | 0.19733 | 0.19733 | 0.0 | 14.32 Comm | 0.054795 | 0.054795 | 0.054795 | 0.0 | 3.98 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.06 Other | | 0.1291 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 164 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599368 -2210.9341 -2210.9341 1227.3781 -355.31511 138.65379 3898.7956 -2210.9341 0 599400 -2210.938 -2210.938 -163.97081 -331.33649 6.8559714 -167.43191 -2210.938 0 599500 -2210.9383 -2210.9383 -43.130818 -19.908085 -43.895571 -65.588798 -2210.9383 0 599600 -2210.9383 -2210.9383 -6.4454255 -7.3459536 -12.118881 0.12855804 -2210.9383 0 599700 -2210.9383 -2210.9383 0.055174075 -0.79265735 1.4511382 -0.49295864 -2210.9383 0 599800 -2210.9383 -2210.9383 -0.49471227 -0.33942662 -0.58169153 -0.56301865 -2210.9383 0 599900 -2210.9383 -2210.9383 0.0015194591 0.0015580791 0.0017379766 0.0012623215 -2210.9383 0 600000 -2210.9383 -2210.9383 -2.1762449e-05 -2.0512908e-05 -3.4390957e-05 -1.0383483e-05 -2210.9383 0 600046 -2210.9383 -2210.9383 -1.5650364e-06 -2.024231e-07 -2.7332451e-06 -1.759441e-06 -2210.9383 0 Loop time of 1.28341 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.93409633 -2210.93834327 -2210.93834327 Force two-norm initial, final = 3.88375 3.12276e-09 Force max component initial, final = 3.71398 2.6039e-09 Final line search alpha, max atom move = 1 2.6039e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93519 | 0.93519 | 0.93519 | 0.0 | 72.87 Neigh | 0.17432 | 0.17432 | 0.17432 | 0.0 | 13.58 Comm | 0.050918 | 0.050918 | 0.050918 | 0.0 | 3.97 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.06 Other | | 0.122 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 150 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600046 -2210.8919 -2210.8919 346.31054 45.371289 54.358614 939.20172 -2210.8919 0 600100 -2210.8923 -2210.8923 14.219658 5.2660897 7.0302808 30.362603 -2210.8923 0 600200 -2210.8924 -2210.8924 3.4466534 3.6573788 4.6146033 2.0679783 -2210.8924 0 600300 -2210.8924 -2210.8924 -10.26382 -1.8172748 -12.760087 -16.214097 -2210.8924 0 600400 -2210.8924 -2210.8924 -1.7133117 -1.5956722 -0.98002006 -2.5642429 -2210.8924 0 600500 -2210.8924 -2210.8924 0.48796525 -0.7754808 1.8892945 0.35008206 -2210.8924 0 600600 -2210.8924 -2210.8924 0.099906844 0.011503845 0.04692545 0.24129124 -2210.8924 0 600665 -2210.8924 -2210.8924 -0.12623785 -0.54058856 -0.069615017 0.23149002 -2210.8924 0 Loop time of 1.10997 on 1 procs for 619 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.89194794 -2210.89236625 -2210.89236625 Force two-norm initial, final = 0.955721 0.000597696 Force max component initial, final = 0.894762 0.000515021 Final line search alpha, max atom move = 1 0.000515021 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81983 | 0.81983 | 0.81983 | 0.0 | 73.86 Neigh | 0.14137 | 0.14137 | 0.14137 | 0.0 | 12.74 Comm | 0.043928 | 0.043928 | 0.043928 | 0.0 | 3.96 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.06 Other | | 0.104 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59606 ave 59606 max 59606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59606 Ave neighs/atom = 513.845 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 : 600665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600665 -2211.0056 -2211.0056 -659.97538 185.24886 -66.377981 -2098.797 -2211.0056 0 600700 -2211.0068 -2211.0068 -29.796804 -11.144919 78.136801 -156.38229 -2211.0068 0 600800 -2211.007 -2211.007 12.846277 14.549893 -26.344495 50.333433 -2211.007 0 600900 -2211.007 -2211.007 -9.442078 -7.9366788 -8.7341253 -11.65543 -2211.007 0 601000 -2211.007 -2211.007 -11.482993 3.7776829 -44.602733 6.3760715 -2211.007 0 601100 -2211.007 -2211.007 5.2905375 1.9366688 10.878059 3.0568849 -2211.007 0 601150 -2211.007 -2211.007 -0.33271125 -0.0036943729 -0.60186356 -0.39257581 -2211.007 0 Loop time of 1.03365 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.00559601 -2211.00697454 -2211.00697454 Force two-norm initial, final = 2.09558 0.000943281 Force max component initial, final = 1.99954 0.000573373 Final line search alpha, max atom move = 1 0.000573373 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67018 | 0.67018 | 0.67018 | 0.0 | 64.84 Neigh | 0.23177 | 0.23177 | 0.23177 | 0.0 | 22.42 Comm | 0.043344 | 0.043344 | 0.043344 | 0.0 | 4.19 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.06 Other | | 0.08765 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 204 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601150 -2211.2762 -2211.2762 -1513.7764 543.31849 -149.47033 -4935.1772 -2211.2762 0 601200 -2211.283 -2211.283 71.748561 -55.431712 150.56524 120.11215 -2211.283 0 601300 -2211.2833 -2211.2833 -10.239655 3.4562205 -20.365673 -13.809514 -2211.2833 0 601400 -2211.2833 -2211.2833 -46.341832 -56.228058 -90.829296 8.0318579 -2211.2833 0 601500 -2211.2833 -2211.2833 -0.037371548 -0.27627878 0.22065012 -0.056485987 -2211.2833 0 601524 -2211.2833 -2211.2833 -0.47638074 -0.46443481 -0.28903546 -0.67567195 -2211.2833 0 Loop time of 0.816502 on 1 procs for 374 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.27622738 -2211.28328654 -2211.28328654 Force two-norm initial, final = 4.91951 0.00108007 Force max component initial, final = 4.70154 0.000643685 Final line search alpha, max atom move = 1 0.000643685 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52128 | 0.52128 | 0.52128 | 0.0 | 63.84 Neigh | 0.19121 | 0.19121 | 0.19121 | 0.0 | 23.42 Comm | 0.034504 | 0.034504 | 0.034504 | 0.0 | 4.23 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.05 Other | | 0.06896 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 164 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601524 -2211.707 -2211.707 -2428.6987 742.74268 -274.68044 -7754.1583 -2211.707 0 601600 -2211.7239 -2211.7239 20.731351 -38.943026 32.847948 68.289131 -2211.7239 0 601700 -2211.7244 -2211.7244 0.90796421 2.138696 10.204677 -9.6194808 -2211.7244 0 601800 -2211.7245 -2211.7245 -7.792315 -22.236125 -5.0193724 3.878552 -2211.7245 0 601900 -2211.7245 -2211.7245 -0.32642153 -0.25310937 -0.41103748 -0.31511774 -2211.7245 0 602000 -2211.7245 -2211.7245 0.06906683 -0.10131927 -0.2514921 0.56001186 -2211.7245 0 602100 -2211.7245 -2211.7245 -0.040343326 -0.055449802 -0.049691015 -0.015889161 -2211.7245 0 602200 -2211.7245 -2211.7245 -9.9216916e-05 0.00043443419 -0.00070985381 -2.2231124e-05 -2211.7245 0 602218 -2211.7245 -2211.7245 -0.0019788161 -0.0032117057 -0.0020797012 -0.00064504133 -2211.7245 0 Loop time of 1.32435 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.70700682 -2211.72445561 -2211.72445561 Force two-norm initial, final = 7.7157 3.76305e-06 Force max component initial, final = 7.38619 3.05866e-06 Final line search alpha, max atom move = 1 3.05866e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97495 | 0.97495 | 0.97495 | 0.0 | 73.62 Neigh | 0.17096 | 0.17096 | 0.17096 | 0.0 | 12.91 Comm | 0.051796 | 0.051796 | 0.051796 | 0.0 | 3.91 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.06 Other | | 0.1257 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 143 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 : 602218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602218 -2212.3025 -2212.3025 -3331.537 903.80855 -404.78413 -10493.635 -2212.3025 0 602300 -2212.3341 -2212.3341 -465.33725 2.3934135 -1088.737 -309.66817 -2212.3341 0 602400 -2212.3349 -2212.3349 -69.68462 -164.25858 -50.213407 5.4181238 -2212.3349 0 602500 -2212.3349 -2212.3349 -2.0495189 -17.199191 6.0719103 4.9787242 -2212.3349 0 602600 -2212.3349 -2212.3349 10.418364 29.009017 -0.87274547 3.1188213 -2212.3349 0 602700 -2212.3349 -2212.3349 -1.8329017 -0.84636853 -4.3688053 -0.28353138 -2212.3349 0 602800 -2212.3349 -2212.3349 -0.35173774 -0.24491388 -0.7033255 -0.10697384 -2212.3349 0 602874 -2212.3349 -2212.3349 0.004984565 0.0058331013 0.0029622234 0.0061583702 -2212.3349 0 Loop time of 1.47869 on 1 procs for 656 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.30245625 -2212.33491971 -2212.33491971 Force two-norm initial, final = 10.4343 1.16872e-05 Force max component initial, final = 9.99377 5.865e-06 Final line search alpha, max atom move = 1 5.865e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96713 | 0.96713 | 0.96713 | 0.0 | 65.40 Neigh | 0.31976 | 0.31976 | 0.31976 | 0.0 | 21.62 Comm | 0.061238 | 0.061238 | 0.061238 | 0.0 | 4.14 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.06 Other | | 0.1296 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 260 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 : 602874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602874 -2213.068 -2213.068 -4184.3347 1081.2848 -494.20098 -13140.088 -2213.068 0 602900 -2213.1138 -2213.1138 295.56608 -276.70892 1071.0639 92.343268 -2213.1138 0 603000 -2213.1198 -2213.1198 -21.085339 -53.289057 54.283317 -64.250277 -2213.1198 0 603100 -2213.1198 -2213.1198 -58.274959 -42.934914 -28.795725 -103.09424 -2213.1198 0 603200 -2213.1198 -2213.1198 -3.0367465 -4.7251571 -4.5251454 0.14006296 -2213.1198 0 603300 -2213.1198 -2213.1198 -1.5287735 -6.9157376 -4.2921978 6.6216148 -2213.1198 0 603400 -2213.1198 -2213.1198 3.1430466 3.2415349 0.054438013 6.1331668 -2213.1198 0 603464 -2213.1198 -2213.1198 -0.11499983 -0.17910777 -0.64436509 0.47847338 -2213.1198 0 Loop time of 1.21902 on 1 procs for 590 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.06795108 -2213.11984543 -2213.11984543 Force two-norm initial, final = 13.0634 0.000812146 Force max component initial, final = 12.5109 0.000613331 Final line search alpha, max atom move = 1 0.000613331 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81937 | 0.81937 | 0.81937 | 0.0 | 67.22 Neigh | 0.24351 | 0.24351 | 0.24351 | 0.0 | 19.98 Comm | 0.050133 | 0.050133 | 0.050133 | 0.0 | 4.11 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.05 Other | | 0.1052 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 210 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603464 -2214.0078 -2214.0078 -5051.8842 1148.1478 -622.46994 -15681.33 -2214.0078 0 603500 -2214.0784 -2214.0784 852.19614 -1339.7099 1011.9906 2884.3077 -2214.0784 0 603600 -2214.0831 -2214.0831 11.462684 7.3745684 19.602273 7.4112117 -2214.0831 0 603700 -2214.0831 -2214.0831 -13.301866 -12.828421 -47.280197 20.20302 -2214.0831 0 603800 -2214.0832 -2214.0832 -2.1757886 -3.1365124 -2.0781557 -1.3126978 -2214.0832 0 603900 -2214.0832 -2214.0832 -0.80223564 -0.81603768 -1.2442296 -0.34643966 -2214.0832 0 604000 -2214.0832 -2214.0832 0.025284986 0.032362009 0.053612777 -0.010119827 -2214.0832 0 604100 -2214.0832 -2214.0832 -0.0015949889 -0.0050963739 -0.0017613136 0.0020727208 -2214.0832 0 604200 -2214.0832 -2214.0832 3.6424479e-06 -5.2584003e-06 6.4334598e-06 9.7522841e-06 -2214.0832 0 604300 -2214.0832 -2214.0832 7.6460414e-07 8.0574356e-07 -1.0258561e-06 2.5139249e-06 -2214.0832 0 604361 -2214.0832 -2214.0832 -2.2606792e-08 -1.1329132e-07 -1.4762894e-07 1.9309989e-07 -2214.0832 0 Loop time of 1.67007 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.0077809 -2214.08315162 -2214.08315162 Force two-norm initial, final = 15.5834 2.58474e-10 Force max component initial, final = 14.9256 1.83795e-10 Final line search alpha, max atom move = 1 1.83795e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2338 | 1.2338 | 1.2338 | 0.0 | 73.88 Neigh | 0.21241 | 0.21241 | 0.21241 | 0.0 | 12.72 Comm | 0.065525 | 0.065525 | 0.065525 | 0.0 | 3.92 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.06 Other | | 0.157 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59710 ave 59710 max 59710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59710 Ave neighs/atom = 514.741 Neighbor list builds = 185 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604361 -2215.1222 -2215.1222 -5833.6827 1123.6439 -667.54929 -17957.143 -2215.1222 0 604400 -2215.2177 -2215.2177 -1015.986 -3133.4116 350.47179 -265.01809 -2215.2177 0 604500 -2215.2239 -2215.2239 -56.930898 -274.37481 -153.23981 256.82192 -2215.2239 0 604600 -2215.224 -2215.224 18.370023 76.862887 -56.345953 34.593135 -2215.224 0 604700 -2215.224 -2215.224 0.29172978 6.6935554 -9.3275434 3.5091774 -2215.224 0 604800 -2215.224 -2215.224 0.1965739 0.34034224 0.21020761 0.039171839 -2215.224 0 604900 -2215.224 -2215.224 0.21741068 0.29531772 0.20518311 0.15173121 -2215.224 0 605000 -2215.224 -2215.224 0.038405386 0.019271798 0.050757494 0.045186865 -2215.224 0 605100 -2215.224 -2215.224 2.383028e-05 -0.00081366466 0.0011472336 -0.00026207808 -2215.224 0 605194 -2215.224 -2215.224 3.2095245e-07 3.9716139e-07 3.9854465e-07 1.6715133e-07 -2215.224 0 Loop time of 1.65227 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.12218927 -2215.22403425 -2215.22403425 Force two-norm initial, final = 17.8394 1.26594e-09 Force max component initial, final = 17.085 3.79036e-10 Final line search alpha, max atom move = 1 3.79036e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1931 | 1.1931 | 1.1931 | 0.0 | 72.21 Neigh | 0.23687 | 0.23687 | 0.23687 | 0.0 | 14.34 Comm | 0.065175 | 0.065175 | 0.065175 | 0.0 | 3.94 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.06 Other | | 0.1559 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 Neighbor list builds = 204 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605194 -2216.4014 -2216.4014 -6480.2578 1048.6589 -642.26939 -19847.163 -2216.4014 0 605200 -2216.4863 -2216.4863 -3119.2088 -2831.4694 -5624.5807 -901.57653 -2216.4863 0 605300 -2216.5271 -2216.5271 -189.61342 -708.74405 -736.55305 876.45684 -2216.5271 0 605400 -2216.5282 -2216.5282 -14.84883 -16.349696 -23.211225 -4.9855685 -2216.5282 0 605500 -2216.5282 -2216.5282 -5.124616 12.59387 4.9394279 -32.907146 -2216.5282 0 605600 -2216.5282 -2216.5282 -3.3227604 -6.5534758 0.82564662 -4.240452 -2216.5282 0 605700 -2216.5282 -2216.5282 -0.29543981 4.1417166 -2.8711769 -2.1568591 -2216.5282 0 605800 -2216.5282 -2216.5282 -0.00043171721 0.011878239 -0.009943653 -0.0032297376 -2216.5282 0 605861 -2216.5282 -2216.5282 -1.4688435e-06 -0.00094025897 0.000585863 0.00034998944 -2216.5282 0 Loop time of 1.40611 on 1 procs for 667 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.40136772 -2216.52819964 -2216.52819964 Force two-norm initial, final = 19.7148 2.42186e-06 Force max component initial, final = 18.8747 8.9367e-07 Final line search alpha, max atom move = 1 8.9367e-07 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91291 | 0.91291 | 0.91291 | 0.0 | 64.92 Neigh | 0.31733 | 0.31733 | 0.31733 | 0.0 | 22.57 Comm | 0.058407 | 0.058407 | 0.058407 | 0.0 | 4.15 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.05 Other | | 0.1165 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 274 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605861 -2217.8112 -2217.8112 -7005.6203 764.13134 -578.30084 -21202.691 -2217.8112 0 605900 -2217.9494 -2217.9494 304.18617 -138.15514 367.15842 683.55524 -2217.9494 0 606000 -2217.9575 -2217.9575 -55.113201 8.1469833 -95.867289 -77.619298 -2217.9575 0 606100 -2217.9576 -2217.9576 9.263216 -9.7381194 33.186549 4.3412187 -2217.9576 0 606200 -2217.9576 -2217.9576 3.7579892 4.082502 2.0694394 5.1220261 -2217.9576 0 606300 -2217.9576 -2217.9576 -0.094533284 -1.5746722 3.0577529 -1.7666806 -2217.9576 0 606400 -2217.9576 -2217.9576 -0.21686868 1.1872683 -1.274504 -0.56337034 -2217.9576 0 606500 -2217.9576 -2217.9576 -0.018695396 -0.077926137 0.032863197 -0.011023248 -2217.9576 0 606600 -2217.9576 -2217.9576 -0.00022305319 -0.00036815403 -0.00039390137 9.2895832e-05 -2217.9576 0 606640 -2217.9576 -2217.9576 -1.5141816e-07 -9.7356929e-08 -1.0414295e-07 -2.527546e-07 -2217.9576 0 Loop time of 1.56426 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.81118786 -2217.9576011 -2217.9576011 Force two-norm initial, final = 21.0478 9.37687e-10 Force max component initial, final = 20.1539 2.40263e-10 Final line search alpha, max atom move = 1 2.40263e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0939 | 1.0939 | 1.0939 | 0.0 | 69.93 Neigh | 0.26573 | 0.26573 | 0.26573 | 0.0 | 16.99 Comm | 0.062407 | 0.062407 | 0.062407 | 0.0 | 3.99 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.06 Other | | 0.1411 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 237 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 : 606640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606640 -2219.2845 -2219.2845 -7130.0899 319.31917 -402.27094 -21307.318 -2219.2845 0 606700 -2219.4307 -2219.4307 -157.10255 -184.72632 -131.89656 -154.68478 -2219.4307 0 606800 -2219.4356 -2219.4356 -1162.7775 -27.152274 -1864.6938 -1596.4863 -2219.4356 0 606900 -2219.4359 -2219.4359 3.3720603 -2.7766134 -5.2144108 18.107205 -2219.4359 0 607000 -2219.4359 -2219.4359 -13.968218 -25.328899 -20.909627 4.3338722 -2219.4359 0 607100 -2219.4359 -2219.4359 0.057846592 0.099314169 -0.053289164 0.12751477 -2219.4359 0 607200 -2219.4359 -2219.4359 -0.012695957 -0.0076749071 -0.020881834 -0.0095311289 -2219.4359 0 607295 -2219.4359 -2219.4359 -0.00025243926 -0.0010545717 -0.00012428982 0.00042154373 -2219.4359 0 Loop time of 1.37616 on 1 procs for 655 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.28451682 -2219.43593445 -2219.43593445 Force two-norm initial, final = 21.1562 1.18313e-06 Force max component initial, final = 20.2429 1.00126e-06 Final line search alpha, max atom move = 1 1.00126e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91821 | 0.91821 | 0.91821 | 0.0 | 66.72 Neigh | 0.28186 | 0.28186 | 0.28186 | 0.0 | 20.48 Comm | 0.056702 | 0.056702 | 0.056702 | 0.0 | 4.12 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.06 Other | | 0.1184 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 234 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607295 -2220.7018 -2220.7018 -6745.8608 -309.97018 -38.939165 -19888.673 -2220.7018 0 607300 -2220.7875 -2220.7875 -7971.1418 -5132.1655 -5017.3996 -13763.86 -2220.7875 0 607400 -2220.8342 -2220.8342 -150.39596 233.18933 -749.86935 65.492127 -2220.8342 0 607500 -2220.8343 -2220.8343 -10.199944 12.342659 -27.778626 -15.163865 -2220.8343 0 607600 -2220.8344 -2220.8344 1.1615895 -0.97628574 2.4149435 2.0461106 -2220.8344 0 607700 -2220.8344 -2220.8344 0.28038633 -0.022597441 0.49789533 0.3658611 -2220.8344 0 607712 -2220.8344 -2220.8344 -0.74342237 -0.83306573 -0.78780246 -0.60939891 -2220.8344 0 Loop time of 0.965752 on 1 procs for 417 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.70181974 -2220.83437467 -2220.83437467 Force two-norm initial, final = 19.7531 0.00160511 Force max component initial, final = 18.8856 0.000790591 Final line search alpha, max atom move = 1 0.000790591 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59942 | 0.59942 | 0.59942 | 0.0 | 62.07 Neigh | 0.24556 | 0.24556 | 0.24556 | 0.0 | 25.43 Comm | 0.041138 | 0.041138 | 0.041138 | 0.0 | 4.26 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.06 Other | | 0.07895 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 205 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 : 607712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607712 -2221.8844 -2221.8844 -5474.3159 -1048.4718 602.96705 -15977.443 -2221.8844 0 607800 -2221.9702 -2221.9702 360.2254 -211.70212 937.93185 354.44648 -2221.9702 0 607900 -2221.9712 -2221.9712 -21.482721 21.553088 -34.183227 -51.818025 -2221.9712 0 608000 -2221.9712 -2221.9712 16.001861 -12.153962 20.575167 39.584378 -2221.9712 0 608100 -2221.9713 -2221.9713 0.037134857 0.8764548 0.18374996 -0.94880019 -2221.9713 0 608200 -2221.9713 -2221.9713 -0.23023597 -0.067003702 -0.57069058 -0.053013627 -2221.9713 0 608300 -2221.9713 -2221.9713 0.034482742 0.026239653 0.0436882 0.033520372 -2221.9713 0 608400 -2221.9713 -2221.9713 -0.00079180876 -0.00062644969 0.00015751112 -0.0019064877 -2221.9713 0 608500 -2221.9713 -2221.9713 -1.7626831e-09 -9.6918361e-08 -1.0918607e-07 2.0081638e-07 -2221.9713 0 608576 -2221.9713 -2221.9713 -2.2923782e-08 -8.1765659e-08 4.2720676e-08 -2.9726362e-08 -2221.9713 0 Loop time of 1.73032 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.88439594 -2221.97125668 -2221.97125668 Force two-norm initial, final = 15.9326 1.68588e-10 Force max component initial, final = 15.1646 7.75721e-11 Final line search alpha, max atom move = 1 7.75721e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2125 | 1.2125 | 1.2125 | 0.0 | 70.07 Neigh | 0.29105 | 0.29105 | 0.29105 | 0.0 | 16.82 Comm | 0.069646 | 0.069646 | 0.069646 | 0.0 | 4.03 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.06 Other | | 0.1559 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59870 ave 59870 max 59870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59870 Ave neighs/atom = 516.121 Neighbor list builds = 244 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608576 -2222.6217 -2222.6217 -3369.7931 -1850.5889 1380.8486 -9639.6391 -2222.6217 0 608600 -2222.6501 -2222.6501 1106.6098 -1481.8564 3612.0124 1189.6733 -2222.6501 0 608700 -2222.654 -2222.654 -118.69017 -223.88531 62.681344 -194.86655 -2222.654 0 608800 -2222.6541 -2222.6541 2.2502458 -4.1854478 32.779359 -21.843173 -2222.6541 0 608900 -2222.6541 -2222.6541 -2.8365763 -1.0840167 -4.2904824 -3.1352296 -2222.6541 0 609000 -2222.6541 -2222.6541 0.38133428 0.825487 0.32209279 -0.0035769444 -2222.6541 0 609077 -2222.6541 -2222.6541 -0.12381504 -0.31567867 -0.14240085 0.086634396 -2222.6541 0 Loop time of 1.04131 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.62172479 -2222.65407917 -2222.65407917 Force two-norm initial, final = 9.85907 0.000340933 Force max component initial, final = 9.14596 0.000299449 Final line search alpha, max atom move = 1 0.000299449 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69099 | 0.69099 | 0.69099 | 0.0 | 66.36 Neigh | 0.21922 | 0.21922 | 0.21922 | 0.0 | 21.05 Comm | 0.042814 | 0.042814 | 0.042814 | 0.0 | 4.11 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.05 Other | | 0.08757 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59880 ave 59880 max 59880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59880 Ave neighs/atom = 516.207 Neighbor list builds = 194 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609077 -2222.765 -2222.765 -644.78635 -2640.078 2215.4564 -1509.7375 -2222.765 0 609100 -2222.7674 -2222.7674 30.475945 189.06584 -13.081822 -84.556178 -2222.7674 0 609200 -2222.7678 -2222.7678 -10.814136 -15.593385 1.4223468 -18.271368 -2222.7678 0 609300 -2222.7678 -2222.7678 -3.6370085 -7.4261454 -21.802502 18.317622 -2222.7678 0 609400 -2222.7678 -2222.7678 -0.048013343 0.61752639 -0.36734585 -0.39422058 -2222.7678 0 609500 -2222.7678 -2222.7678 0.019587047 -0.012843361 0.076805624 -0.0052011208 -2222.7678 0 609600 -2222.7678 -2222.7678 -0.00072700548 -0.0014412514 -0.012641827 0.011902062 -2222.7678 0 609700 -2222.7678 -2222.7678 -0.0010322552 0.0029798444 -0.002465546 -0.003611064 -2222.7678 0 609800 -2222.7678 -2222.7678 4.6200091e-05 0.00064696627 0.00072724596 -0.001235612 -2222.7678 0 609869 -2222.7678 -2222.7678 -1.2290332e-06 -1.7256131e-06 -2.3666969e-06 4.0521047e-07 -2222.7678 0 Loop time of 1.46094 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.76498726 -2222.7677776 -2222.7677776 Force two-norm initial, final = 3.67117 2.84142e-09 Force max component initial, final = 2.50435 2.24472e-09 Final line search alpha, max atom move = 1 2.24472e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.12 | 1.12 | 1.12 | 0.0 | 76.66 Neigh | 0.14087 | 0.14087 | 0.14087 | 0.0 | 9.64 Comm | 0.055625 | 0.055625 | 0.055625 | 0.0 | 3.81 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.07 Other | | 0.1432 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 122 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609869 -2222.3276 -2222.3276 2119.2883 -3207.745 2994.0276 6571.5824 -2222.3276 0 609900 -2222.3414 -2222.3414 245.84539 485.71359 185.35199 66.47058 -2222.3414 0 610000 -2222.3424 -2222.3424 -19.019683 0.88277634 -18.023876 -39.917948 -2222.3424 0 610100 -2222.3424 -2222.3424 56.487007 36.998368 74.800142 57.662511 -2222.3424 0 610200 -2222.3424 -2222.3424 -10.603645 -5.1556858 -6.6282984 -20.02695 -2222.3424 0 610300 -2222.3424 -2222.3424 -1.3852858 -1.9161016 -1.1146065 -1.1251494 -2222.3424 0 610400 -2222.3424 -2222.3424 0.66496653 1.3727943 -0.82975075 1.451856 -2222.3424 0 610488 -2222.3424 -2222.3424 0.42059229 0.031575859 0.42107772 0.80912329 -2222.3424 0 Loop time of 1.23945 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.32756887 -2222.34244522 -2222.34244522 Force two-norm initial, final = 7.78365 0.00105453 Force max component initial, final = 6.23349 0.000767462 Final line search alpha, max atom move = 1 0.000767462 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84959 | 0.84959 | 0.84959 | 0.0 | 68.55 Neigh | 0.23143 | 0.23143 | 0.23143 | 0.0 | 18.67 Comm | 0.049933 | 0.049933 | 0.049933 | 0.0 | 4.03 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.06 Other | | 0.1076 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59934 ave 59934 max 59934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59934 Ave neighs/atom = 516.672 Neighbor list builds = 204 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610488 -2221.4844 -2221.4844 4450.7726 -3156.4356 3467.7423 13041.011 -2221.4844 0 610500 -2221.5241 -2221.5241 -285.54436 -455.48226 -562.20743 161.0566 -2221.5241 0 610600 -2221.5336 -2221.5336 -214.05098 162.06911 -452.87263 -351.34941 -2221.5336 0 610700 -2221.5337 -2221.5337 8.8304101 21.381435 7.9216089 -2.8118137 -2221.5337 0 610800 -2221.5337 -2221.5337 -1.6968513 -1.8410106 -2.294044 -0.95549932 -2221.5337 0 610900 -2221.5337 -2221.5337 -10.290696 -28.547319 25.080978 -27.405745 -2221.5337 0 611000 -2221.5337 -2221.5337 0.49541293 0.48434753 -0.45731562 1.4592069 -2221.5337 0 611100 -2221.5337 -2221.5337 -0.0061839188 0.2212605 -0.59012016 0.3503079 -2221.5337 0 611200 -2221.5337 -2221.5337 0.083729049 0.14134609 0.12440817 -0.014567114 -2221.5337 0 611291 -2221.5337 -2221.5337 0.0092859541 -0.034386286 0.036681596 0.025562552 -2221.5337 0 Loop time of 1.56332 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 = -2221.48443671 -2221.5336721 -2221.5336721 Force two-norm initial, final = 13.715 5.46883e-05 Force max component initial, final = 12.3716 3.48034e-05 Final line search alpha, max atom move = 1 3.48034e-05 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1031 | 1.1031 | 1.1031 | 0.0 | 70.56 Neigh | 0.25425 | 0.25425 | 0.25425 | 0.0 | 16.26 Comm | 0.062689 | 0.062689 | 0.062689 | 0.0 | 4.01 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.06 Other | | 0.1422 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59934 ave 59934 max 59934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59934 Ave neighs/atom = 516.672 Neighbor list builds = 232 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 : 611291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611291 -2220.4544 -2220.4544 5554.7961 -3236.4452 3507.5924 16393.241 -2220.4544 0 611300 -2220.5118 -2220.5118 -530.48913 8662.0772 -1623.0915 -8630.4531 -2220.5118 0 611400 -2220.5293 -2220.5293 1190.237 2353.8731 -771.99866 1988.8365 -2220.5293 0 611500 -2220.5298 -2220.5298 20.886843 20.682687 30.288077 11.689766 -2220.5298 0 611600 -2220.5298 -2220.5298 -28.110103 -37.247541 -5.2679444 -41.814823 -2220.5298 0 611700 -2220.5298 -2220.5298 -1.2867789 -0.66502229 -2.6978339 -0.49748043 -2220.5298 0 611800 -2220.5298 -2220.5298 -0.64656565 -0.67186061 -1.1590844 -0.10875194 -2220.5298 0 611900 -2220.5298 -2220.5298 -0.17958939 0.048596202 -0.58229464 -0.0050697406 -2220.5298 0 611966 -2220.5298 -2220.5298 -0.54894637 -0.86180434 0.15877217 -0.94380693 -2220.5298 0 Loop time of 1.27261 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.45443628 -2220.52977523 -2220.52977523 Force two-norm initial, final = 16.9225 0.00144631 Force max component initial, final = 15.5556 0.000895523 Final line search alpha, max atom move = 1 0.000895523 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90443 | 0.90443 | 0.90443 | 0.0 | 71.07 Neigh | 0.20331 | 0.20331 | 0.20331 | 0.0 | 15.98 Comm | 0.050873 | 0.050873 | 0.050873 | 0.0 | 4.00 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.06 Other | | 0.1131 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 176 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611966 -2219.4081 -2219.4081 5949.6521 -2877.8582 3261.2344 17465.58 -2219.4081 0 612000 -2219.4842 -2219.4842 64.706354 -23.728237 -250.77429 468.62158 -2219.4842 0 612100 -2219.4901 -2219.4901 54.954174 65.086884 53.955695 45.819944 -2219.4901 0 612200 -2219.4902 -2219.4902 -7.0034255 -1.1369754 -11.496893 -8.3764081 -2219.4902 0 612300 -2219.4902 -2219.4902 -4.9020329 -4.3930862 -11.094317 0.7813047 -2219.4902 0 612400 -2219.4902 -2219.4902 -1.2403932 -2.1145868 -1.116637 -0.48995563 -2219.4902 0 612500 -2219.4902 -2219.4902 2.4754615 4.6841467 1.7836719 0.95856594 -2219.4902 0 612600 -2219.4902 -2219.4902 -1.5821097 -1.728975 -0.044848395 -2.9725056 -2219.4902 0 612700 -2219.4902 -2219.4902 -0.66800048 -0.34831508 -1.4238698 -0.23181655 -2219.4902 0 612757 -2219.4902 -2219.4902 -0.15543041 -0.32444192 0.032024527 -0.17387385 -2219.4902 0 Loop time of 1.57071 on 1 procs for 791 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.40807314 -2219.49020267 -2219.49020267 Force two-norm initial, final = 17.8322 0.000451544 Force max component initial, final = 16.5785 0.000308109 Final line search alpha, max atom move = 1 0.000308109 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1036 | 1.1036 | 1.1036 | 0.0 | 70.26 Neigh | 0.26011 | 0.26011 | 0.26011 | 0.0 | 16.56 Comm | 0.063547 | 0.063547 | 0.063547 | 0.0 | 4.05 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.05 Other | | 0.1424 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59918 ave 59918 max 59918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59918 Ave neighs/atom = 516.534 Neighbor list builds = 212 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612757 -2218.4458 -2218.4458 5567.8952 -2558.066 2839.7308 16422.021 -2218.4458 0 612800 -2218.5144 -2218.5144 946.94938 1687.462 1104.1094 49.276757 -2218.5144 0 612900 -2218.5183 -2218.5183 -53.020572 -61.486285 -42.589452 -54.98598 -2218.5183 0 613000 -2218.5183 -2218.5183 9.1344432 -1.0628373 19.681109 8.7850574 -2218.5183 0 613100 -2218.5184 -2218.5184 -9.2639883 -1.7775345 -16.251524 -9.7629066 -2218.5184 0 613200 -2218.5184 -2218.5184 -0.073242435 -0.48543583 1.2997145 -1.034006 -2218.5184 0 613300 -2218.5184 -2218.5184 -0.77181689 -2.1962106 0.33489593 -0.45413601 -2218.5184 0 613400 -2218.5184 -2218.5184 0.16890669 0.075167742 0.43807217 -0.0065198464 -2218.5184 0 613500 -2218.5184 -2218.5184 -0.12074765 -0.098497375 -0.18338641 -0.08035915 -2218.5184 0 613600 -2218.5184 -2218.5184 -0.00015369367 -0.0010452499 0.00044569853 0.00013847032 -2218.5184 0 613700 -2218.5184 -2218.5184 7.3420349e-08 -1.2323876e-05 3.4611288e-06 9.0830083e-06 -2218.5184 0 613739 -2218.5184 -2218.5184 -1.1781424e-07 3.0811384e-07 6.2188128e-07 -1.2834378e-06 -2218.5184 0 Loop time of 1.88533 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.44579014 -2218.51836181 -2218.51836181 Force two-norm initial, final = 16.709 1.42468e-09 Force max component initial, final = 15.5933 1.21862e-09 Final line search alpha, max atom move = 1 1.21862e-09 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3644 | 1.3644 | 1.3644 | 0.0 | 72.37 Neigh | 0.27014 | 0.27014 | 0.27014 | 0.0 | 14.33 Comm | 0.074783 | 0.074783 | 0.074783 | 0.0 | 3.97 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.06 Other | | 0.1747 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 Neighbor list builds = 237 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 : 613739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613739 -2217.6207 -2217.6207 4851.0081 -2116.8298 2359.5546 14310.3 -2217.6207 0 613800 -2217.674 -2217.674 218.25479 186.17347 291.21059 177.38032 -2217.674 0 613900 -2217.6758 -2217.6758 -16.37243 -1.0719671 -104.92815 56.882832 -2217.6758 0 614000 -2217.6758 -2217.6758 17.398944 -6.1888048 17.350357 41.035281 -2217.6758 0 614100 -2217.6758 -2217.6758 -9.3488283 -28.682597 -9.8374584 10.47357 -2217.6758 0 614200 -2217.6758 -2217.6758 -0.58339869 1.6998344 -4.3135341 0.8635036 -2217.6758 0 614300 -2217.6758 -2217.6758 0.077082307 0.59055586 -0.56346215 0.20415322 -2217.6758 0 614400 -2217.6758 -2217.6758 0.22132918 1.0345201 -0.0033924484 -0.3671401 -2217.6758 0 614500 -2217.6758 -2217.6758 -0.11606376 -0.070241755 -0.015037568 -0.26291196 -2217.6758 0 614600 -2217.6758 -2217.6758 -0.0015149807 -0.0016374714 -0.0027357023 -0.0001717685 -2217.6758 0 614700 -2217.6758 -2217.6758 -7.0491035e-06 -9.6523103e-06 -6.719547e-06 -4.7754533e-06 -2217.6758 0 614800 -2217.6758 -2217.6758 1.4847663e-07 2.8978035e-07 3.3695751e-07 -1.8130797e-07 -2217.6758 0 614830 -2217.6758 -2217.6758 -4.0216683e-08 -4.7662744e-08 -1.669284e-07 9.3941096e-08 -2217.6758 0 Loop time of 2.04731 on 1 procs for 1091 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.62065379 -2217.67580201 -2217.67580201 Force two-norm initial, final = 14.5247 2.38072e-10 Force max component initial, final = 13.5927 1.58598e-10 Final line search alpha, max atom move = 1 1.58598e-10 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5138 | 1.5138 | 1.5138 | 0.0 | 73.94 Neigh | 0.25889 | 0.25889 | 0.25889 | 0.0 | 12.65 Comm | 0.079476 | 0.079476 | 0.079476 | 0.0 | 3.88 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.001235 | 0.001235 | 0.001235 | 0.0 | 0.06 Other | | 0.1937 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59846 ave 59846 max 59846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59846 Ave neighs/atom = 515.914 Neighbor list builds = 219 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614830 -2216.9572 -2216.9572 3888.8029 -1690.1764 1826.4157 11530.169 -2216.9572 0 614900 -2216.993 -2216.993 -377.11652 -731.56257 -269.24053 -130.54646 -2216.993 0 615000 -2216.9938 -2216.9938 -17.066799 -12.945753 -6.8809566 -31.373688 -2216.9938 0 615100 -2216.9938 -2216.9938 4.5801004 -4.0144231 14.837264 2.9174608 -2216.9938 0 615200 -2216.9938 -2216.9938 -1.7960098 -0.76379337 -3.2836323 -1.3406037 -2216.9938 0 615300 -2216.9938 -2216.9938 -0.22203698 -0.018936016 -0.68570356 0.038528643 -2216.9938 0 615400 -2216.9938 -2216.9938 -0.5039201 -0.49365336 0.15079878 -1.1689057 -2216.9938 0 615500 -2216.9938 -2216.9938 -0.10122628 -0.28481203 -0.20935857 0.19049178 -2216.9938 0 615600 -2216.9938 -2216.9938 0.0029534758 0.0035948807 0.0068580064 -0.0015924596 -2216.9938 0 615700 -2216.9938 -2216.9938 6.2263394e-05 0.00092571058 -0.00074511843 6.1980297e-06 -2216.9938 0 615800 -2216.9938 -2216.9938 1.130646e-05 1.771696e-05 9.8111683e-06 6.3912508e-06 -2216.9938 0 615883 -2216.9938 -2216.9938 2.0524556e-06 1.894405e-06 2.1279186e-06 2.1350432e-06 -2216.9938 0 Loop time of 1.92323 on 1 procs for 1053 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.95719361 -2216.99380965 -2216.99380965 Force two-norm initial, final = 11.6932 4.53263e-09 Force max component initial, final = 10.9552 2.02855e-09 Final line search alpha, max atom move = 1 2.02855e-09 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4779 | 1.4779 | 1.4779 | 0.0 | 76.84 Neigh | 0.18015 | 0.18015 | 0.18015 | 0.0 | 9.37 Comm | 0.073365 | 0.073365 | 0.073365 | 0.0 | 3.81 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.001195 | 0.001195 | 0.001195 | 0.0 | 0.06 Other | | 0.1904 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59847 ave 59847 max 59847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59847 Ave neighs/atom = 515.922 Neighbor list builds = 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 : 615883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615883 -2216.4669 -2216.4669 2788.5592 -1357.7146 1270.0472 8453.3449 -2216.4669 0 615900 -2216.4846 -2216.4846 -796.78446 -1373.9856 -19.155427 -997.21236 -2216.4846 0 616000 -2216.487 -2216.487 62.188179 77.286452 14.650127 94.627957 -2216.487 0 616100 -2216.487 -2216.487 -3.7020765 -5.4211238 -6.5980164 0.91291065 -2216.487 0 616200 -2216.487 -2216.487 -3.6165242 -7.7957389 -13.689238 10.635404 -2216.487 0 616300 -2216.487 -2216.487 0.30375634 5.3664799 3.0207067 -7.4759176 -2216.487 0 616334 -2216.487 -2216.487 0.33786816 -0.018987521 0.44569755 0.58689445 -2216.487 0 Loop time of 0.999447 on 1 procs for 451 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.46685713 -2216.48703502 -2216.48703502 Force two-norm initial, final = 8.58618 0.0010169 Force max component initial, final = 8.03382 0.000557761 Final line search alpha, max atom move = 1 0.000557761 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63382 | 0.63382 | 0.63382 | 0.0 | 63.42 Neigh | 0.24088 | 0.24088 | 0.24088 | 0.0 | 24.10 Comm | 0.042066 | 0.042066 | 0.042066 | 0.0 | 4.21 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.05 Other | | 0.08204 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59843 ave 59843 max 59843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59843 Ave neighs/atom = 515.888 Neighbor list builds = 206 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616334 -2216.1536 -2216.1536 1858.7327 -789.93214 860.99007 5505.1402 -2216.1536 0 616400 -2216.1619 -2216.1619 22.47259 -39.416692 71.919965 34.914497 -2216.1619 0 616500 -2216.1621 -2216.1621 -54.351254 -129.72934 -49.630074 16.305649 -2216.1621 0 616600 -2216.1622 -2216.1622 -1.0588651 2.5253056 -14.848315 9.1464138 -2216.1622 0 616700 -2216.1622 -2216.1622 -1.2064441 -1.5164619 -3.0634748 0.96060433 -2216.1622 0 616800 -2216.1622 -2216.1622 -0.21556617 -0.059681259 -0.45606686 -0.13095041 -2216.1622 0 616900 -2216.1622 -2216.1622 0.051213282 0.059687751 -0.018516625 0.11246872 -2216.1622 0 617000 -2216.1622 -2216.1622 0.1362783 -0.070059643 0.14364179 0.33525274 -2216.1622 0 617100 -2216.1622 -2216.1622 0.00049780963 0.0033973182 -0.00090334983 -0.0010005395 -2216.1622 0 617200 -2216.1622 -2216.1622 6.445092e-05 6.8119929e-05 5.4851358e-05 7.0381473e-05 -2216.1622 0 617272 -2216.1622 -2216.1622 1.2304433e-05 1.1105594e-05 1.1942968e-05 1.3864736e-05 -2216.1622 0 Loop time of 1.82724 on 1 procs for 938 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.1535806 -2216.16217159 -2216.16217159 Force two-norm initial, final = 5.57883 2.10805e-08 Force max component initial, final = 5.23288 1.3179e-08 Final line search alpha, max atom move = 1 1.3179e-08 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3405 | 1.3405 | 1.3405 | 0.0 | 73.36 Neigh | 0.23703 | 0.23703 | 0.23703 | 0.0 | 12.97 Comm | 0.072639 | 0.072639 | 0.072639 | 0.0 | 3.98 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.06 Other | | 0.1757 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 214 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 : 617272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617272 -2216.0192 -2216.0192 778.52096 -384.41901 343.24907 2376.7328 -2216.0192 0 617300 -2216.0208 -2216.0208 -316.9565 -264.82171 -634.62755 -51.420241 -2216.0208 0 617400 -2216.021 -2216.021 -2.8826317 -5.1932961 -15.095554 11.640955 -2216.021 0 617500 -2216.021 -2216.021 8.1897317 4.1199266 25.053628 -4.604359 -2216.021 0 617600 -2216.021 -2216.021 -2.7322935 -2.6886277 -2.8359866 -2.6722664 -2216.021 0 617649 -2216.021 -2216.021 0.22604299 0.19311192 0.15043933 0.33457772 -2216.021 0 Loop time of 0.761272 on 1 procs for 377 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.01916927 -2216.02097281 -2216.02097281 Force two-norm initial, final = 2.42146 0.000587018 Force max component initial, final = 2.25947 0.000318069 Final line search alpha, max atom move = 1 0.000318069 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52295 | 0.52295 | 0.52295 | 0.0 | 68.69 Neigh | 0.13851 | 0.13851 | 0.13851 | 0.0 | 18.19 Comm | 0.030951 | 0.030951 | 0.030951 | 0.0 | 4.07 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.06 Other | | 0.06831 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59761 ave 59761 max 59761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59761 Ave neighs/atom = 515.181 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617649 -2216.0633 -2216.0633 -244.06702 108.64356 -107.49966 -733.34496 -2216.0633 0 617700 -2216.0636 -2216.0636 32.171946 95.241871 49.066627 -47.792661 -2216.0636 0 617800 -2216.0636 -2216.0636 0.61190366 0.42687783 3.0128429 -1.6040098 -2216.0636 0 617900 -2216.0636 -2216.0636 -1.5810572 2.9638652 -4.7089295 -2.9981071 -2216.0636 0 618000 -2216.0636 -2216.0636 -0.048299176 -0.033884153 -0.10180929 -0.0092040843 -2216.0636 0 618100 -2216.0636 -2216.0636 -0.0083462414 -0.027146006 0.023321638 -0.021214356 -2216.0636 0 618200 -2216.0636 -2216.0636 -0.00071821042 -0.0021785342 -0.00020575019 0.00022965312 -2216.0636 0 618215 -2216.0636 -2216.0636 0.0019574289 0.0035729153 -0.00085758609 0.0031569576 -2216.0636 0 Loop time of 1.08785 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.06329476 -2216.06361899 -2216.06361899 Force two-norm initial, final = 0.773034 5.92077e-06 Force max component initial, final = 0.6972 3.39675e-06 Final line search alpha, max atom move = 1 3.39675e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80162 | 0.80162 | 0.80162 | 0.0 | 73.69 Neigh | 0.13744 | 0.13744 | 0.13744 | 0.0 | 12.63 Comm | 0.042785 | 0.042785 | 0.042785 | 0.0 | 3.93 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.06 Other | | 0.1052 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59745 ave 59745 max 59745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59745 Ave neighs/atom = 515.043 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618215 -2216.2854 -2216.2854 -1219.1972 567.29147 -549.52651 -3675.3566 -2216.2854 0 618300 -2216.2894 -2216.2894 -224.67561 -67.487897 -169.73332 -436.80561 -2216.2894 0 618400 -2216.2895 -2216.2895 2.3645537 0.95247498 3.3095496 2.8316365 -2216.2895 0 618500 -2216.2895 -2216.2895 0.60885299 0.61923202 0.12297518 1.0843518 -2216.2895 0 618600 -2216.2895 -2216.2895 1.0686936 0.032392275 1.578055 1.5956334 -2216.2895 0 618666 -2216.2895 -2216.2895 0.014881109 0.018129944 0.013190856 0.013322525 -2216.2895 0 Loop time of 0.921588 on 1 procs for 451 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.28540478 -2216.28945752 -2216.28945752 Force two-norm initial, final = 3.72574 7.09275e-05 Force max component initial, final = 3.49415 1.72344e-05 Final line search alpha, max atom move = 1 1.72344e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62291 | 0.62291 | 0.62291 | 0.0 | 67.59 Neigh | 0.17883 | 0.17883 | 0.17883 | 0.0 | 19.40 Comm | 0.037912 | 0.037912 | 0.037912 | 0.0 | 4.11 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.06 Other | | 0.08133 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 155 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618666 -2216.6855 -2216.6855 -2091.7402 1027.1216 -938.2001 -6364.1421 -2216.6855 0 618700 -2216.697 -2216.697 -524.96813 154.42861 -123.93551 -1605.3975 -2216.697 0 618800 -2216.698 -2216.698 -4.5901065 36.197129 3.4997061 -53.467155 -2216.698 0 618900 -2216.698 -2216.698 -22.415752 -37.127467 5.1607877 -35.280577 -2216.698 0 619000 -2216.698 -2216.698 1.8717498 3.3617435 0.87829663 1.3752091 -2216.698 0 619100 -2216.698 -2216.698 -0.2103605 -0.48433061 -0.19647206 0.04972116 -2216.698 0 619200 -2216.698 -2216.698 -0.61062837 -1.959064 0.50915004 -0.38197119 -2216.698 0 619232 -2216.698 -2216.698 -0.037217906 -0.1300548 -0.018935564 0.037336643 -2216.698 0 Loop time of 1.19495 on 1 procs for 566 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.68548552 -2216.69799563 -2216.69799563 Force two-norm initial, final = 6.46218 0.000137083 Force max component initial, final = 6.04986 0.000123611 Final line search alpha, max atom move = 1 0.000123611 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79383 | 0.79383 | 0.79383 | 0.0 | 66.43 Neigh | 0.24587 | 0.24587 | 0.24587 | 0.0 | 20.58 Comm | 0.049556 | 0.049556 | 0.049556 | 0.0 | 4.15 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.06 Other | | 0.1048 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 212 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619232 -2217.2603 -2217.2603 -3080.1799 1317.5912 -1379.9002 -9178.2308 -2217.2603 0 619300 -2217.2852 -2217.2852 344.13297 648.09949 -129.12393 513.42336 -2217.2852 0 619400 -2217.2859 -2217.2859 53.294548 48.770304 99.459163 11.654177 -2217.2859 0 619500 -2217.2859 -2217.2859 -8.5480741 1.8882265 -17.8917 -9.6407483 -2217.2859 0 619600 -2217.2859 -2217.2859 2.1423338 2.3536859 2.6629712 1.4103443 -2217.2859 0 619700 -2217.2859 -2217.2859 -0.24222073 0.0064675673 0.23772435 -0.9708541 -2217.2859 0 619800 -2217.2859 -2217.2859 0.10133413 0.23663407 0.097899489 -0.030531156 -2217.2859 0 619900 -2217.2859 -2217.2859 0.016417797 -0.038985589 0.031041711 0.057197269 -2217.2859 0 619946 -2217.2859 -2217.2859 0.018072845 0.018700143 0.014693338 0.020825055 -2217.2859 0 Loop time of 1.3735 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.2603307 -2217.28588054 -2217.28588054 Force two-norm initial, final = 9.28528 5.66043e-05 Force max component initial, final = 8.7237 1.9794e-05 Final line search alpha, max atom move = 1 1.9794e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97138 | 0.97138 | 0.97138 | 0.0 | 70.72 Neigh | 0.22067 | 0.22067 | 0.22067 | 0.0 | 16.07 Comm | 0.055484 | 0.055484 | 0.055484 | 0.0 | 4.04 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.06 Other | | 0.125 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59753 ave 59753 max 59753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59753 Ave neighs/atom = 515.112 Neighbor list builds = 188 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619946 -2218.0024 -2218.0024 -3862.8023 1709.3815 -1761.9415 -11535.847 -2218.0024 0 620000 -2218.0423 -2218.0423 -767.51434 -572.56494 -770.72603 -959.25206 -2218.0423 0 620100 -2218.0437 -2218.0437 -164.76158 51.270893 -472.30681 -73.248822 -2218.0437 0 620200 -2218.0438 -2218.0438 5.231949 1.0210477 -0.98503489 15.659834 -2218.0438 0 620300 -2218.0438 -2218.0438 3.9408622 9.0311935 0.66834315 2.1230498 -2218.0438 0 620400 -2218.0438 -2218.0438 1.4572093 5.1948787 0.46376947 -1.2870203 -2218.0438 0 620500 -2218.0438 -2218.0438 -0.0397286 -0.53300458 1.410688 -0.99686927 -2218.0438 0 620589 -2218.0438 -2218.0438 0.45806728 0.36897309 0.27362993 0.73159883 -2218.0438 0 Loop time of 1.28936 on 1 procs for 643 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 = -2218.00240058 -2218.04377284 -2218.04377284 Force two-norm initial, final = 11.6865 0.00088344 Force max component initial, final = 10.9622 0.000695235 Final line search alpha, max atom move = 1 0.000695235 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84213 | 0.84213 | 0.84213 | 0.0 | 65.31 Neigh | 0.2842 | 0.2842 | 0.2842 | 0.0 | 22.04 Comm | 0.054366 | 0.054366 | 0.054366 | 0.0 | 4.22 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.06 Other | | 0.1078 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 262 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620589 -2218.8928 -2218.8928 -4592.5695 2032.0844 -2207.3631 -13602.43 -2218.8928 0 620600 -2218.9403 -2218.9403 804.32443 2529.5181 465.81795 -582.36278 -2218.9403 0 620700 -2218.9507 -2218.9507 -250.71539 -285.85194 127.0564 -593.35064 -2218.9507 0 620800 -2218.9511 -2218.9511 -50.293595 -134.75821 -75.71755 59.594972 -2218.9511 0 620900 -2218.9511 -2218.9511 -2.8254771 -9.3097292 3.9078222 -3.0745244 -2218.9511 0 621000 -2218.9511 -2218.9511 3.8774638 1.8215792 8.7623759 1.0484363 -2218.9511 0 621100 -2218.9511 -2218.9511 -0.29608029 -0.39563597 -0.12263085 -0.36997404 -2218.9511 0 621183 -2218.9511 -2218.9511 -0.1292909 -0.28893921 0.082130073 -0.18106355 -2218.9511 0 Loop time of 1.23498 on 1 procs for 594 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.89278202 -2218.95107109 -2218.95107109 Force two-norm initial, final = 13.7975 0.000338611 Force max component initial, final = 12.9226 0.000274389 Final line search alpha, max atom move = 1 0.000274389 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83437 | 0.83437 | 0.83437 | 0.0 | 67.56 Neigh | 0.23741 | 0.23741 | 0.23741 | 0.0 | 19.22 Comm | 0.051146 | 0.051146 | 0.051146 | 0.0 | 4.14 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.06 Other | | 0.1112 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 202 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621183 -2219.8942 -2219.8942 -5019.6396 2393.7283 -2595.2924 -14857.355 -2219.8942 0 621200 -2219.9551 -2219.9551 1697.1911 2306.6477 490.86152 2294.064 -2219.9551 0 621300 -2219.9647 -2219.9647 -82.507676 -207.04065 -58.765452 18.283077 -2219.9647 0 621400 -2219.9651 -2219.9651 -13.384822 32.509765 -43.80116 -28.86307 -2219.9651 0 621500 -2219.9651 -2219.9651 -6.1429497 -8.9584628 1.6456244 -11.116011 -2219.9651 0 621600 -2219.9651 -2219.9651 0.067938197 0.060198025 0.095119277 0.04849729 -2219.9651 0 621700 -2219.9651 -2219.9651 -0.10719216 -0.12405632 -0.0087726829 -0.18874749 -2219.9651 0 621711 -2219.9651 -2219.9651 0.004070024 0.024400452 0.0012875027 -0.013477882 -2219.9651 0 Loop time of 1.10538 on 1 procs for 528 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 = -2219.89418888 -2219.96512562 -2219.96512562 Force two-norm initial, final = 15.13 4.15579e-05 Force max component initial, final = 14.1103 2.31631e-05 Final line search alpha, max atom move = 1 2.31631e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71044 | 0.71044 | 0.71044 | 0.0 | 64.27 Neigh | 0.25531 | 0.25531 | 0.25531 | 0.0 | 23.10 Comm | 0.046625 | 0.046625 | 0.046625 | 0.0 | 4.22 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.06 Other | | 0.09223 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 220 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621711 -2220.9328 -2220.9328 -5176.7778 2570.7518 -2936.5557 -15164.529 -2220.9328 0 621800 -2221.0064 -2221.0064 -720.803 -980.32194 -392.65056 -789.43649 -2221.0064 0 621900 -2221.0072 -2221.0072 -36.867448 19.232444 -63.716357 -66.118431 -2221.0072 0 622000 -2221.0072 -2221.0072 1.2811101 7.2361702 -19.079945 15.687105 -2221.0072 0 622100 -2221.0072 -2221.0072 6.8711177 5.4172489 8.3412017 6.8549025 -2221.0072 0 622200 -2221.0072 -2221.0072 -0.062680563 1.5853475 0.17931699 -1.9527062 -2221.0072 0 622300 -2221.0072 -2221.0072 -0.23449415 -0.48410984 -0.49124955 0.27187696 -2221.0072 0 622400 -2221.0072 -2221.0072 -0.04261254 -0.069281818 -0.33442449 0.27586868 -2221.0072 0 622427 -2221.0072 -2221.0072 -0.02646609 -0.18331437 0.056631999 0.047284103 -2221.0072 0 Loop time of 1.45234 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.93281345 -2221.00720703 -2221.00720703 Force two-norm initial, final = 15.505 0.000189583 Force max component initial, final = 14.3971 0.000173953 Final line search alpha, max atom move = 1 0.000173953 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96144 | 0.96144 | 0.96144 | 0.0 | 66.20 Neigh | 0.30146 | 0.30146 | 0.30146 | 0.0 | 20.76 Comm | 0.061169 | 0.061169 | 0.061169 | 0.0 | 4.21 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.06 Other | | 0.1273 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 265 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622427 -2221.8882 -2221.8882 -4602.8848 2787.1339 -3085.0456 -13510.743 -2221.8882 0 622500 -2221.9467 -2221.9467 -149.69571 -146.7142 -150.98619 -151.38674 -2221.9467 0 622600 -2221.9486 -2221.9486 -21.679915 -33.987065 -10.985192 -20.067487 -2221.9486 0 622700 -2221.9487 -2221.9487 -9.4100553 -9.2579025 -41.039613 22.06735 -2221.9487 0 622800 -2221.9487 -2221.9487 -14.573866 -33.022747 -11.967571 1.2687206 -2221.9487 0 622900 -2221.9487 -2221.9487 -0.17977307 -0.52705484 0.1358391 -0.14810348 -2221.9487 0 623000 -2221.9487 -2221.9487 -0.29740938 0.084101551 -0.40514611 -0.57118359 -2221.9487 0 623100 -2221.9487 -2221.9487 -0.34943619 -0.29953882 -0.12886402 -0.61990572 -2221.9487 0 623108 -2221.9487 -2221.9487 0.0054446234 -0.029360986 0.26028793 -0.21459308 -2221.9487 0 Loop time of 1.44213 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.88817307 -2221.94869307 -2221.94869307 Force two-norm initial, final = 13.9995 0.000425169 Force max component initial, final = 12.8226 0.000246985 Final line search alpha, max atom move = 1 0.000246985 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92976 | 0.92976 | 0.92976 | 0.0 | 64.47 Neigh | 0.32689 | 0.32689 | 0.32689 | 0.0 | 22.67 Comm | 0.060815 | 0.060815 | 0.060815 | 0.0 | 4.22 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.05 Other | | 0.1238 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 284 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623108 -2222.5804 -2222.5804 -3293.1335 2847.6044 -3011.5318 -9715.4731 -2222.5804 0 623200 -2222.6116 -2222.6116 -47.386872 31.639561 -154.79243 -19.007751 -2222.6116 0 623300 -2222.612 -2222.612 -26.898846 -0.56529726 -54.642988 -25.488252 -2222.612 0 623400 -2222.612 -2222.612 -2.0514389 5.3042305 -9.4851333 -1.9734139 -2222.612 0 623500 -2222.612 -2222.612 0.13510734 -1.4604565 2.0325594 -0.16678091 -2222.612 0 623600 -2222.612 -2222.612 0.80192871 0.73562835 1.3853015 0.28485625 -2222.612 0 623633 -2222.612 -2222.612 0.84110645 1.0421954 0.61673045 0.86439346 -2222.612 0 Loop time of 1.04052 on 1 procs for 525 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 = -2222.58043524 -2222.6120465 -2222.6120465 Force two-norm initial, final = 10.4343 0.00151216 Force max component initial, final = 9.21794 0.000988452 Final line search alpha, max atom move = 1 0.000988452 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71534 | 0.71534 | 0.71534 | 0.0 | 68.75 Neigh | 0.18706 | 0.18706 | 0.18706 | 0.0 | 17.98 Comm | 0.042908 | 0.042908 | 0.042908 | 0.0 | 4.12 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.06 Other | | 0.09445 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 161 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623633 -2222.8068 -2222.8068 -975.94944 2778.6234 -2638.5535 -3067.9183 -2222.8068 0 623700 -2222.8116 -2222.8116 329.28637 271.61513 134.98282 581.26117 -2222.8116 0 623800 -2222.8117 -2222.8117 11.785477 19.52791 16.541873 -0.71335219 -2222.8117 0 623900 -2222.8117 -2222.8117 -60.928596 -76.457337 -42.795487 -63.532965 -2222.8117 0 624000 -2222.8117 -2222.8117 -0.9203476 -0.69231114 -0.10364075 -1.9650909 -2222.8117 0 624100 -2222.8117 -2222.8117 0.59190598 0.45055076 1.2431764 0.081990801 -2222.8117 0 624200 -2222.8117 -2222.8117 -0.002434325 0.032273208 0.05112912 -0.090705303 -2222.8117 0 624300 -2222.8117 -2222.8117 -0.016388082 -0.019324932 -0.0070651288 -0.022774184 -2222.8117 0 624400 -2222.8117 -2222.8117 -3.7831439e-05 -2.7448621e-05 -3.9551363e-05 -4.6494332e-05 -2222.8117 0 624500 -2222.8117 -2222.8117 2.6514232e-07 3.1483945e-07 1.4299471e-07 3.375928e-07 -2222.8117 0 624544 -2222.8117 -2222.8117 -1.0893385e-07 -4.1267169e-09 1.6144757e-07 -4.841224e-07 -2222.8117 0 Loop time of 1.74607 on 1 procs for 911 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.806835 -2222.81174785 -2222.81174785 Force two-norm initial, final = 4.792 4.88847e-10 Force max component initial, final = 2.91022 4.59249e-10 Final line search alpha, max atom move = 1 4.59249e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.241 | 1.241 | 1.241 | 0.0 | 71.08 Neigh | 0.26995 | 0.26995 | 0.26995 | 0.0 | 15.46 Comm | 0.070799 | 0.070799 | 0.070799 | 0.0 | 4.05 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.06 Other | | 0.1631 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 233 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624544 -2222.4279 -2222.4279 2029.6518 2448.5146 -1938.2314 5578.6723 -2222.4279 0 624600 -2222.4388 -2222.4388 -58.679513 -110.79074 -66.55205 1.3042505 -2222.4388 0 624700 -2222.4392 -2222.4392 164.99278 20.337161 276.91274 197.72845 -2222.4392 0 624800 -2222.4393 -2222.4393 -10.782665 -16.307584 -3.0812892 -12.959123 -2222.4393 0 624900 -2222.4393 -2222.4393 6.5196558 -4.7681472 7.5230972 16.804017 -2222.4393 0 625000 -2222.4393 -2222.4393 -1.4677697 1.1952369 -1.5434914 -4.0550546 -2222.4393 0 625100 -2222.4393 -2222.4393 -1.1032702 0.31368591 -3.9109376 0.28744105 -2222.4393 0 625200 -2222.4393 -2222.4393 -0.047757895 0.051045463 -0.0090703517 -0.1852488 -2222.4393 0 625224 -2222.4393 -2222.4393 -0.065839938 -0.12800587 -0.098861304 0.029347357 -2222.4393 0 Loop time of 1.36281 on 1 procs for 680 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.42792091 -2222.439268 -2222.439268 Force two-norm initial, final = 6.33722 0.000163591 Force max component initial, final = 5.29161 0.000121426 Final line search alpha, max atom move = 1 0.000121426 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.915 | 0.915 | 0.915 | 0.0 | 67.14 Neigh | 0.26998 | 0.26998 | 0.26998 | 0.0 | 19.81 Comm | 0.056844 | 0.056844 | 0.056844 | 0.0 | 4.17 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.06 Other | | 0.12 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 238 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625224 -2221.4708 -2221.4708 5053.0295 1808.0297 -1062.5896 14413.648 -2221.4708 0 625300 -2221.5302 -2221.5302 -71.808349 -48.858449 -187.41059 20.843997 -2221.5302 0 625400 -2221.5314 -2221.5314 10.765625 -22.706869 32.768813 22.23493 -2221.5314 0 625500 -2221.5314 -2221.5314 -8.2881991 25.902432 -26.536374 -24.230655 -2221.5314 0 625600 -2221.5314 -2221.5314 -2.0766619 -0.27794551 -3.606968 -2.3450721 -2221.5314 0 625700 -2221.5314 -2221.5314 0.52274165 0.028217853 -0.16931337 1.7093205 -2221.5314 0 625800 -2221.5314 -2221.5314 -0.007422853 -0.074060609 0.062600098 -0.010808048 -2221.5314 0 625900 -2221.5314 -2221.5314 0.0019284142 0.00068457725 0.0029130351 0.0021876303 -2221.5314 0 625990 -2221.5314 -2221.5314 -6.8626509e-07 -1.5652347e-06 9.8341645e-07 -1.476977e-06 -2221.5314 0 Loop time of 1.47418 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.47082681 -2221.53139426 -2221.53139426 Force two-norm initial, final = 14.4893 7.19874e-09 Force max component initial, final = 13.6735 1.7925e-09 Final line search alpha, max atom move = 1 1.7925e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0302 | 1.0302 | 1.0302 | 0.0 | 69.88 Neigh | 0.24827 | 0.24827 | 0.24827 | 0.0 | 16.84 Comm | 0.060072 | 0.060072 | 0.060072 | 0.0 | 4.07 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.06 Other | | 0.1346 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 219 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625990 -2220.1271 -2220.1271 7307.2506 911.71754 -237.79115 21247.825 -2220.1271 0 626000 -2220.2263 -2220.2263 2097.7176 -492.28141 2662.2589 4123.1754 -2220.2263 0 626100 -2220.2489 -2220.2489 -138.56027 -117.46598 -46.602973 -251.61186 -2220.2489 0 626200 -2220.2503 -2220.2503 6.6407366 2.4926189 13.551681 3.8779103 -2220.2503 0 626300 -2220.2503 -2220.2503 9.6131393 6.796702 11.194617 10.848099 -2220.2503 0 626400 -2220.2503 -2220.2503 -5.8844697 -17.533537 -4.9238716 4.8039994 -2220.2503 0 626500 -2220.2503 -2220.2503 0.74203566 0.1469428 -1.4339729 3.513137 -2220.2503 0 626600 -2220.2503 -2220.2503 0.77247464 0.22467487 1.4805258 0.61222325 -2220.2503 0 626700 -2220.2503 -2220.2503 -0.26013885 0.45602951 -0.31698739 -0.91945867 -2220.2503 0 626800 -2220.2503 -2220.2503 0.012892038 0.12449339 -0.06223197 -0.023585302 -2220.2503 0 626811 -2220.2503 -2220.2503 0.0090635848 0.01904685 0.0037559277 0.004387977 -2220.2503 0 Loop time of 1.59346 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 = -2220.1270594 -2220.25029889 -2220.25029889 Force two-norm initial, final = 21.1541 4.59261e-05 Force max component initial, final = 20.1625 1.80831e-05 Final line search alpha, max atom move = 1 1.80831e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1184 | 1.1184 | 1.1184 | 0.0 | 70.19 Neigh | 0.26285 | 0.26285 | 0.26285 | 0.0 | 16.50 Comm | 0.064471 | 0.064471 | 0.064471 | 0.0 | 4.05 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.06 Other | | 0.1465 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 226 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 : 626811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626811 -2218.6273 -2218.6273 8593.7886 113.4503 346.55771 25321.358 -2218.6273 0 626900 -2218.7917 -2218.7917 -75.025906 73.336434 -526.23111 227.81696 -2218.7917 0 627000 -2218.7934 -2218.7934 2.4979478 -44.513029 33.29976 18.707112 -2218.7934 0 627100 -2218.7934 -2218.7934 10.000468 19.619432 25.51716 -15.135188 -2218.7934 0 627200 -2218.7934 -2218.7934 -0.028021854 1.9799988 -7.8468583 5.7827939 -2218.7934 0 627300 -2218.7934 -2218.7934 -0.087816964 -0.069213996 0.18811373 -0.38235063 -2218.7934 0 627400 -2218.7934 -2218.7934 -0.1045429 0.28281189 -0.35291878 -0.24352181 -2218.7934 0 627500 -2218.7934 -2218.7934 0.05442193 0.055458812 0.01395761 0.09384937 -2218.7934 0 627509 -2218.7934 -2218.7934 0.022130437 -0.055656633 0.053302973 0.068744972 -2218.7934 0 Loop time of 1.32682 on 1 procs for 698 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.62728815 -2218.79338739 -2218.79338739 Force two-norm initial, final = 25.1535 0.000143217 Force max component initial, final = 24.0377 6.52552e-05 Final line search alpha, max atom move = 1 6.52552e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93219 | 0.93219 | 0.93219 | 0.0 | 70.26 Neigh | 0.21776 | 0.21776 | 0.21776 | 0.0 | 16.41 Comm | 0.053962 | 0.053962 | 0.053962 | 0.0 | 4.07 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.06 Other | | 0.1219 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 196 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627509 -2217.1465 -2217.1465 8722.6811 -689.17377 646.40732 26210.81 -2217.1465 0 627600 -2217.3192 -2217.3192 -25.495485 -59.295866 -77.495865 60.305277 -2217.3192 0 627700 -2217.321 -2217.321 -173.20946 -144.07858 -163.36357 -212.18623 -2217.321 0 627800 -2217.321 -2217.321 -4.8986237 -5.065614 4.1220307 -13.752288 -2217.321 0 627900 -2217.321 -2217.321 -3.0942954 -3.5147932 -3.8258563 -1.9422367 -2217.321 0 628000 -2217.321 -2217.321 -0.45998296 -0.9825874 -0.84556489 0.44820341 -2217.321 0 628100 -2217.321 -2217.321 -0.024874849 -0.022148481 -0.048798055 -0.003678011 -2217.321 0 628200 -2217.321 -2217.321 -0.0038565327 -0.0031300318 0.010460664 -0.018900231 -2217.321 0 628300 -2217.321 -2217.321 -3.8223316e-06 0.00036888311 -0.0005968932 0.0002165431 -2217.321 0 628318 -2217.321 -2217.321 0.0035416883 0.0017405244 0.005836872 0.0030476686 -2217.321 0 Loop time of 1.52452 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.14648499 -2217.321006 -2217.321006 Force two-norm initial, final = 26.0424 6.49896e-06 Force max component initial, final = 24.8943 5.54622e-06 Final line search alpha, max atom move = 1 5.54622e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.096 | 1.096 | 1.096 | 0.0 | 71.89 Neigh | 0.22215 | 0.22215 | 0.22215 | 0.0 | 14.57 Comm | 0.061455 | 0.061455 | 0.061455 | 0.0 | 4.03 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.06 Other | | 0.1438 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59764 ave 59764 max 59764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59764 Ave neighs/atom = 515.207 Neighbor list builds = 203 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628318 -2215.7778 -2215.7778 8325.6628 -1100.8609 769.82108 25308.028 -2215.7778 0 628400 -2215.9355 -2215.9355 -178.29143 -355.61509 135.98863 -315.24782 -2215.9355 0 628500 -2215.9375 -2215.9375 -3.6387465 -3.8495947 2.8888649 -9.9555097 -2215.9375 0 628600 -2215.9375 -2215.9375 -8.5278437 -8.5424135 -10.290808 -6.7503095 -2215.9375 0 628700 -2215.9375 -2215.9375 -0.19928694 0.19883584 -1.681509 0.88481233 -2215.9375 0 628800 -2215.9375 -2215.9375 -0.0011547531 0.0022518832 0.0083448125 -0.014060955 -2215.9375 0 628900 -2215.9375 -2215.9375 0.0093444563 0.0067591222 0.012563839 0.0087104075 -2215.9375 0 629000 -2215.9375 -2215.9375 -2.9382463e-05 -0.00045976118 -0.00012791785 0.00049953164 -2215.9375 0 629100 -2215.9375 -2215.9375 -1.058667e-07 -1.0807604e-07 -3.2188876e-08 -1.773352e-07 -2215.9375 0 629123 -2215.9375 -2215.9375 -1.466141e-07 -3.5429159e-08 -4.4356687e-07 3.9153741e-08 -2215.9375 0 Loop time of 1.54166 on 1 procs for 805 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 = -2215.77778599 -2215.9375444 -2215.9375444 Force two-norm initial, final = 25.1382 4.27421e-10 Force max component initial, final = 24.0492 4.21695e-10 Final line search alpha, max atom move = 1 4.21695e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1025 | 1.1025 | 1.1025 | 0.0 | 71.52 Neigh | 0.23117 | 0.23117 | 0.23117 | 0.0 | 14.99 Comm | 0.062066 | 0.062066 | 0.062066 | 0.0 | 4.03 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.06 Other | | 0.1448 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59772 ave 59772 max 59772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59772 Ave neighs/atom = 515.276 Neighbor list builds = 201 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629123 -2215.4681 -2215.4681 2565.3761 574.67401 -740.96216 7862.4164 -2215.4681 0 629200 -2215.4847 -2215.4847 259.44805 -87.907104 330.22818 536.02308 -2215.4847 0 629300 -2215.4849 -2215.4849 -4.9832285 12.744877 1.2372516 -28.931814 -2215.4849 0 629400 -2215.4849 -2215.4849 -1.302534 -1.4600734 -1.249264 -1.1982647 -2215.4849 0 629500 -2215.4849 -2215.4849 -3.5682377 -2.5895263 -0.5909461 -7.5242406 -2215.4849 0 629600 -2215.4849 -2215.4849 0.16411274 0.7615842 0.35055621 -0.6198022 -2215.4849 0 629700 -2215.4849 -2215.4849 0.1699697 -0.11817147 0.49561037 0.13247019 -2215.4849 0 629800 -2215.4849 -2215.4849 0.20965852 0.20298361 0.223382 0.20260994 -2215.4849 0 629900 -2215.4849 -2215.4849 0.0010153956 0.00095297736 0.0011664275 0.00092678203 -2215.4849 0 630000 -2215.4849 -2215.4849 3.7850409e-06 3.3858493e-06 3.9327997e-06 4.0364737e-06 -2215.4849 0 630100 -2215.4849 -2215.4849 -1.3653963e-09 -2.1623213e-07 6.8597191e-08 1.4353875e-07 -2215.4849 0 630116 -2215.4849 -2215.4849 -7.777135e-09 -6.5938182e-09 -6.4871865e-08 4.8134278e-08 -2215.4849 0 Loop time of 1.80862 on 1 procs for 993 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.46814676 -2215.48489163 -2215.48489163 Force two-norm initial, final = 7.84815 8.36536e-11 Force max component initial, final = 7.47517 6.16884e-11 Final line search alpha, max atom move = 1 6.16884e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3434 | 1.3434 | 1.3434 | 0.0 | 74.28 Neigh | 0.21887 | 0.21887 | 0.21887 | 0.0 | 12.10 Comm | 0.071319 | 0.071319 | 0.071319 | 0.0 | 3.94 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 0.06 Other | | 0.1736 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59740 ave 59740 max 59740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59740 Ave neighs/atom = 515 Neighbor list builds = 191 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 : 630116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630116 -2214.1107 -2214.1107 7517.1379 -1266.5334 599.88098 23218.066 -2214.1107 0 630200 -2214.244 -2214.244 146.60585 32.60939 253.00655 154.20162 -2214.244 0 630300 -2214.245 -2214.245 -169.25481 -130.90082 -230.26869 -146.59492 -2214.245 0 630400 -2214.2451 -2214.2451 -10.362886 -14.243015 -6.8859246 -9.9597168 -2214.2451 0 630500 -2214.2451 -2214.2451 1.2319695 1.753349 1.4532206 0.48933882 -2214.2451 0 630600 -2214.2451 -2214.2451 -0.75503095 -2.1868539 -0.050667431 -0.027571529 -2214.2451 0 630700 -2214.2451 -2214.2451 -0.26187036 -0.84872743 -1.8730683 1.9361847 -2214.2451 0 630800 -2214.2451 -2214.2451 1.597565 3.1124152 1.0716143 0.60866545 -2214.2451 0 630900 -2214.2451 -2214.2451 0.022888997 0.062350081 0.044023831 -0.037706922 -2214.2451 0 631000 -2214.2451 -2214.2451 -0.0038150967 -0.045184218 -0.00016657906 0.033905507 -2214.2451 0 631100 -2214.2451 -2214.2451 -0.00023557621 0.00062636128 -0.00051524729 -0.00081784262 -2214.2451 0 631200 -2214.2451 -2214.2451 -1.860053e-07 4.9613804e-06 -6.1155019e-06 5.9610556e-07 -2214.2451 0 631289 -2214.2451 -2214.2451 8.2982352e-08 -3.2286441e-08 1.8429014e-07 9.6943356e-08 -2214.2451 0 Loop time of 2.18749 on 1 procs for 1173 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.11074158 -2214.24509579 -2214.24509579 Force two-norm initial, final = 23.0604 2.67491e-10 Force max component initial, final = 22.0783 1.75319e-10 Final line search alpha, max atom move = 1 1.75319e-10 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6061 | 1.6061 | 1.6061 | 0.0 | 73.42 Neigh | 0.28201 | 0.28201 | 0.28201 | 0.0 | 12.89 Comm | 0.087057 | 0.087057 | 0.087057 | 0.0 | 3.98 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.06 Other | | 0.2106 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 242 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631289 -2213.0837 -2213.0837 6418.7003 -1369.6929 535.56868 20090.225 -2213.0837 0 631300 -2213.1651 -2213.1651 -916.74737 -342.57137 -1172.2762 -1235.3945 -2213.1651 0 631400 -2213.1843 -2213.1843 -297.89072 -482.67817 401.80493 -812.79894 -2213.1843 0 631500 -2213.1847 -2213.1847 7.7770173 -2.1244705 3.6750741 21.780448 -2213.1847 0 631600 -2213.1847 -2213.1847 19.925547 90.378397 0.57761849 -31.179375 -2213.1847 0 631700 -2213.1847 -2213.1847 -0.24104533 -0.23330589 0.53851848 -1.0283486 -2213.1847 0 631800 -2213.1847 -2213.1847 -0.57587966 -0.21210151 -0.4462891 -1.0692484 -2213.1847 0 631900 -2213.1847 -2213.1847 0.0059855001 -0.019285626 0.035703866 0.0015382605 -2213.1847 0 632000 -2213.1847 -2213.1847 1.1309256e-05 -9.5858094e-07 1.4749348e-05 2.0137001e-05 -2213.1847 0 632098 -2213.1847 -2213.1847 4.6710165e-06 5.745209e-06 4.7796642e-06 3.4881763e-06 -2213.1847 0 Loop time of 1.52101 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.08374573 -2213.18470485 -2213.18470485 Force two-norm initial, final = 19.9612 8.08092e-09 Force max component initial, final = 19.1132 5.46846e-09 Final line search alpha, max atom move = 1 5.46846e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0796 | 1.0796 | 1.0796 | 0.0 | 70.98 Neigh | 0.23943 | 0.23943 | 0.23943 | 0.0 | 15.74 Comm | 0.061643 | 0.061643 | 0.061643 | 0.0 | 4.05 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.06 Other | | 0.1391 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59678 ave 59678 max 59678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59678 Ave neighs/atom = 514.466 Neighbor list builds = 214 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632098 -2212.2352 -2212.2352 5271.1938 -1363.6712 446.06901 16731.183 -2212.2352 0 632100 -2212.2403 -2212.2403 620.08488 2430.2943 2107.3575 -2677.3972 -2212.2403 0 632200 -2212.3057 -2212.3057 35.199808 800.95412 -281.20769 -414.147 -2212.3057 0 632300 -2212.3061 -2212.3061 -0.39221668 12.842665 0.73387695 -14.753192 -2212.3061 0 632400 -2212.3061 -2212.3061 -6.9184231 -18.026617 -8.7319073 6.0032553 -2212.3061 0 632500 -2212.3061 -2212.3061 0.786751 0.061238513 1.6636196 0.63539493 -2212.3061 0 632600 -2212.3061 -2212.3061 -1.3856611 -0.28711003 -3.3080432 -0.56182997 -2212.3061 0 632700 -2212.3061 -2212.3061 0.73797283 0.73580489 -0.20550209 1.6836157 -2212.3061 0 632715 -2212.3061 -2212.3061 -0.46790892 0.17465221 -0.45466605 -1.1237129 -2212.3061 0 Loop time of 1.33291 on 1 procs for 617 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.23523405 -2212.3061234 -2212.3061234 Force two-norm initial, final = 16.6358 0.0014323 Force max component initial, final = 15.9244 0.00106952 Final line search alpha, max atom move = 1 0.00106952 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87382 | 0.87382 | 0.87382 | 0.0 | 65.56 Neigh | 0.28426 | 0.28426 | 0.28426 | 0.0 | 21.33 Comm | 0.055607 | 0.055607 | 0.055607 | 0.0 | 4.17 Output | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.05 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.05 Other | | 0.1178 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59641 ave 59641 max 59641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59641 Ave neighs/atom = 514.147 Neighbor list builds = 240 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632715 -2211.5589 -2211.5589 4170.4791 -1228.6055 356.50289 13383.54 -2211.5589 0 632800 -2211.6042 -2211.6042 1439.4555 227.13475 2165.7958 1925.436 -2211.6042 0 632900 -2211.6049 -2211.6049 -31.000493 -71.093158 29.312723 -51.221045 -2211.6049 0 633000 -2211.6049 -2211.6049 3.5275299 4.2263688 4.4105572 1.9456636 -2211.6049 0 633100 -2211.6049 -2211.6049 -0.86345171 -4.9614922 3.8622211 -1.491084 -2211.6049 0 633200 -2211.6049 -2211.6049 -0.84114682 0.52709245 -1.5336331 -1.5168998 -2211.6049 0 633300 -2211.6049 -2211.6049 -0.29525186 -0.61257371 -0.34730721 0.074125332 -2211.6049 0 633400 -2211.6049 -2211.6049 0.11775959 0.27238031 -0.071467189 0.15236565 -2211.6049 0 633500 -2211.6049 -2211.6049 0.06149653 0.054195239 0.077828331 0.052466019 -2211.6049 0 633600 -2211.6049 -2211.6049 -1.7212632e-06 2.8687905e-05 -8.5314082e-05 5.1462387e-05 -2211.6049 0 633700 -2211.6049 -2211.6049 2.2281169e-08 -2.4356193e-06 1.5517615e-06 9.5070125e-07 -2211.6049 0 633800 -2211.6049 -2211.6049 2.7944485e-07 5.264896e-07 1.1257482e-07 1.9927012e-07 -2211.6049 0 633878 -2211.6049 -2211.6049 4.1893795e-08 -6.2783764e-08 1.0630629e-07 8.2158862e-08 -2211.6049 0 Loop time of 2.15027 on 1 procs for 1163 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.55892239 -2211.60492031 -2211.60492031 Force two-norm initial, final = 13.3151 1.45603e-10 Force max component initial, final = 12.7428 1.01244e-10 Final line search alpha, max atom move = 1 1.01244e-10 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6361 | 1.6361 | 1.6361 | 0.0 | 76.09 Neigh | 0.21012 | 0.21012 | 0.21012 | 0.0 | 9.77 Comm | 0.084749 | 0.084749 | 0.084749 | 0.0 | 3.94 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0013828 | 0.0013828 | 0.0013828 | 0.0 | 0.06 Other | | 0.2176 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59647 ave 59647 max 59647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59647 Ave neighs/atom = 514.198 Neighbor list builds = 184 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633878 -2211.0493 -2211.0493 3181.7858 -900.26368 340.22543 10105.396 -2211.0493 0 633900 -2211.0734 -2211.0734 546.91589 1206.3706 -787.14251 1221.5195 -2211.0734 0 634000 -2211.0759 -2211.0759 161.81837 400.77367 -123.30126 207.9827 -2211.0759 0 634100 -2211.0759 -2211.0759 12.770432 21.899146 7.2958053 9.116344 -2211.0759 0 634200 -2211.0759 -2211.0759 -9.3387282 -15.954423 -1.7445813 -10.31718 -2211.0759 0 634300 -2211.0759 -2211.0759 -2.6313073 -5.923801 -0.47444445 -1.4956766 -2211.0759 0 634400 -2211.0759 -2211.0759 0.021963352 -0.054228905 0.15123465 -0.031115687 -2211.0759 0 634500 -2211.0759 -2211.0759 -0.37346471 -0.33429315 -0.47791495 -0.30818602 -2211.0759 0 634600 -2211.0759 -2211.0759 0.001096707 -0.02447959 -0.00097445135 0.028744163 -2211.0759 0 634700 -2211.0759 -2211.0759 0.00026287128 -9.3631755e-05 0.00027775776 0.00060448783 -2211.0759 0 634800 -2211.0759 -2211.0759 -1.220045e-07 0.00019248588 -1.0069932e-05 -0.00018278196 -2211.0759 0 634857 -2211.0759 -2211.0759 9.6853792e-08 -4.0623445e-06 7.6365513e-06 -3.2836454e-06 -2211.0759 0 Loop time of 1.80491 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.04930318 -2211.07594501 -2211.07594501 Force two-norm initial, final = 10.0524 1.49565e-08 Force max component initial, final = 9.62443 7.2746e-09 Final line search alpha, max atom move = 1 7.2746e-09 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3455 | 1.3455 | 1.3455 | 0.0 | 74.55 Neigh | 0.21407 | 0.21407 | 0.21407 | 0.0 | 11.86 Comm | 0.070422 | 0.070422 | 0.070422 | 0.0 | 3.90 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.02 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.07 Other | | 0.1734 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 Neighbor list builds = 187 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634857 -2210.7003 -2210.7003 2112.9151 -761.15928 187.7501 6912.1544 -2210.7003 0 634900 -2210.7125 -2210.7125 58.698012 81.355282 19.775968 74.962785 -2210.7125 0 635000 -2210.713 -2210.713 11.131967 12.832986 6.5084033 14.054511 -2210.713 0 635100 -2210.713 -2210.713 -4.2159398 -5.7964947 -3.0643993 -3.7869255 -2210.713 0 635200 -2210.713 -2210.713 2.0887755 2.7770299 2.0916178 1.3976788 -2210.713 0 635300 -2210.713 -2210.713 -0.020460689 -1.054982 0.46515534 0.52844458 -2210.713 0 635400 -2210.713 -2210.713 -0.44785755 -0.30126934 -0.22969147 -0.81261183 -2210.713 0 635500 -2210.713 -2210.713 -0.17760837 -0.1256784 -0.34670962 -0.060437077 -2210.713 0 635600 -2210.713 -2210.713 0.015846626 0.189478 -0.17906729 0.037129167 -2210.713 0 635648 -2210.713 -2210.713 0.00067329379 0.0060857899 -0.00033603498 -0.0037298736 -2210.713 0 Loop time of 1.48242 on 1 procs for 791 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.7002674 -2210.71297912 -2210.71297912 Force two-norm initial, final = 6.88754 1.01351e-05 Force max component initial, final = 6.58469 5.79848e-06 Final line search alpha, max atom move = 1 5.79848e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0844 | 1.0844 | 1.0844 | 0.0 | 73.15 Neigh | 0.19667 | 0.19667 | 0.19667 | 0.0 | 13.27 Comm | 0.058874 | 0.058874 | 0.058874 | 0.0 | 3.97 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.06 Other | | 0.1414 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 164 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635648 -2210.5079 -2210.5079 1196.6812 -343.13064 102.7718 3830.4025 -2210.5079 0 635700 -2210.5117 -2210.5117 -94.278678 48.585314 -105.05806 -226.36329 -2210.5117 0 635800 -2210.5119 -2210.5119 -2.2890367 -14.1145 -10.012117 17.259507 -2210.5119 0 635900 -2210.5119 -2210.5119 1.0379255 -0.52482722 2.1349942 1.5036094 -2210.5119 0 636000 -2210.5119 -2210.5119 0.084167751 -2.0463582 1.3332214 0.96564004 -2210.5119 0 636100 -2210.5119 -2210.5119 0.021871883 0.12156941 0.089814589 -0.14576835 -2210.5119 0 636200 -2210.5119 -2210.5119 0.049937653 0.16746048 -0.0066353493 -0.011012176 -2210.5119 0 636233 -2210.5119 -2210.5119 -0.0037952927 -0.010119336 -0.00051659113 -0.00074995123 -2210.5119 0 Loop time of 1.16315 on 1 procs for 585 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.5078683 -2210.51194245 -2210.51194245 Force two-norm initial, final = 3.81271 1.04739e-05 Force max component initial, final = 3.64951 9.64238e-06 Final line search alpha, max atom move = 1 9.64238e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80171 | 0.80171 | 0.80171 | 0.0 | 68.93 Neigh | 0.20771 | 0.20771 | 0.20771 | 0.0 | 17.86 Comm | 0.047785 | 0.047785 | 0.047785 | 0.0 | 4.11 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.05 Other | | 0.1052 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 176 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636233 -2210.4694 -2210.4694 343.18333 55.221763 88.349657 885.97858 -2210.4694 0 636300 -2210.4698 -2210.4698 3.3357479 2.4069911 2.2282916 5.3719609 -2210.4698 0 636400 -2210.4698 -2210.4698 1.0995473 1.9163179 -4.9449609 6.3272849 -2210.4698 0 636500 -2210.4698 -2210.4698 -18.958044 -13.759894 -9.3921502 -33.722087 -2210.4698 0 636600 -2210.4698 -2210.4698 6.0408184 1.6292516 9.0696533 7.4235504 -2210.4698 0 636700 -2210.4698 -2210.4698 0.27740211 -0.018307855 0.94588617 -0.095371987 -2210.4698 0 636800 -2210.4698 -2210.4698 -0.0048091115 -0.087254907 1.1805785 -1.1077509 -2210.4698 0 636900 -2210.4698 -2210.4698 -0.3356402 -0.0079338183 -0.012005992 -0.98698079 -2210.4698 0 636944 -2210.4698 -2210.4698 0.31139619 -0.052348455 0.55689346 0.42964358 -2210.4698 0 Loop time of 1.34777 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 = -2210.46944034 -2210.46982469 -2210.46982469 Force two-norm initial, final = 0.906178 0.000676766 Force max component initial, final = 0.844215 0.000530654 Final line search alpha, max atom move = 1 0.000530654 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98019 | 0.98019 | 0.98019 | 0.0 | 72.73 Neigh | 0.18608 | 0.18608 | 0.18608 | 0.0 | 13.81 Comm | 0.053616 | 0.053616 | 0.053616 | 0.0 | 3.98 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.06 Other | | 0.1269 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 162 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636944 -2210.5847 -2210.5847 -663.41067 177.69187 -18.002495 -2149.9214 -2210.5847 0 637000 -2210.5861 -2210.5861 -36.794252 -57.844993 -34.582108 -17.955655 -2210.5861 0 637100 -2210.5862 -2210.5862 -7.059918 -10.025134 -3.6992119 -7.4554083 -2210.5862 0 637200 -2210.5862 -2210.5862 -6.856468 -9.990488 0.90175034 -11.480667 -2210.5862 0 637300 -2210.5862 -2210.5862 -0.73293054 -0.52824534 -1.1058865 -0.56465976 -2210.5862 0 637400 -2210.5862 -2210.5862 -0.17471751 0.2785108 -0.84756226 0.044898916 -2210.5862 0 637500 -2210.5862 -2210.5862 0.32047109 0.60191307 -0.050421475 0.40992168 -2210.5862 0 637600 -2210.5862 -2210.5862 0.075884132 0.0072699837 0.17787078 0.04251163 -2210.5862 0 637700 -2210.5862 -2210.5862 0.067896752 0.22063094 -0.040682277 0.023741591 -2210.5862 0 637800 -2210.5862 -2210.5862 0.050247586 -0.085203264 0.012992627 0.2229534 -2210.5862 0 637900 -2210.5862 -2210.5862 9.0793666e-05 -0.029525715 0.015009569 0.014788526 -2210.5862 0 638000 -2210.5862 -2210.5862 2.9811998e-06 0.00093846341 0.00046128598 -0.0013908058 -2210.5862 0 638063 -2210.5862 -2210.5862 -4.2740134e-06 0.00036301254 0.00086079212 -0.0012366267 -2210.5862 0 Loop time of 1.95957 on 1 procs for 1119 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.58471802 -2210.58615684 -2210.58615684 Force two-norm initial, final = 2.14395 1.51332e-06 Force max component initial, final = 2.04863 1.17836e-06 Final line search alpha, max atom move = 1 1.17836e-06 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.521 | 1.521 | 1.521 | 0.0 | 77.62 Neigh | 0.16728 | 0.16728 | 0.16728 | 0.0 | 8.54 Comm | 0.074917 | 0.074917 | 0.074917 | 0.0 | 3.82 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 0.07 Other | | 0.1948 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 148 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638063 -2210.8551 -2210.8551 -1519.1485 532.55877 -114.60196 -4975.4023 -2210.8551 0 638100 -2210.8618 -2210.8618 141.64197 -94.234156 385.56217 133.59789 -2210.8618 0 638200 -2210.8622 -2210.8622 -2.6724537 11.681076 -9.0129422 -10.685495 -2210.8622 0 638300 -2210.8622 -2210.8622 -0.089424051 -6.8052399 -2.6076383 9.1446061 -2210.8622 0 638400 -2210.8622 -2210.8622 -0.34866194 -6.1437177 -4.9575646 10.055296 -2210.8622 0 638500 -2210.8622 -2210.8622 -1.7191094 0.57256883 -4.3674146 -1.3624823 -2210.8622 0 638600 -2210.8622 -2210.8622 -0.10591076 0.098932783 -0.21167059 -0.20499448 -2210.8622 0 638677 -2210.8622 -2210.8622 0.08243792 0.069804334 0.11284714 0.064662282 -2210.8622 0 Loop time of 1.23577 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.85507695 -2210.86222545 -2210.86222545 Force two-norm initial, final = 4.95635 0.000152245 Force max component initial, final = 4.74074 0.000107513 Final line search alpha, max atom move = 1 0.000107513 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86235 | 0.86235 | 0.86235 | 0.0 | 69.78 Neigh | 0.20979 | 0.20979 | 0.20979 | 0.0 | 16.98 Comm | 0.04946 | 0.04946 | 0.04946 | 0.0 | 4.00 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.06 Other | | 0.1133 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 174 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638677 -2211.2836 -2211.2836 -2427.3881 725.46282 -230.76774 -7776.8595 -2211.2836 0 638700 -2211.299 -2211.299 -309.35435 -362.00833 -139.51817 -426.53656 -2211.299 0 638800 -2211.3011 -2211.3011 246.76968 47.156264 399.59604 293.55674 -2211.3011 0 638900 -2211.3012 -2211.3012 24.496181 36.037613 27.754815 9.6961164 -2211.3012 0 639000 -2211.3012 -2211.3012 -3.6271882 5.4277999 -11.268415 -5.0409493 -2211.3012 0 639100 -2211.3012 -2211.3012 7.5983046 -16.584939 27.717574 11.662278 -2211.3012 0 639200 -2211.3012 -2211.3012 -3.4228278 -0.34008368 -9.3568183 -0.57158134 -2211.3012 0 639300 -2211.3012 -2211.3012 0.20541702 0.15629533 0.1416513 0.31830441 -2211.3012 0 639399 -2211.3012 -2211.3012 -0.00082115895 -0.00028903925 0.00023424986 -0.0024086874 -2211.3012 0 Loop time of 1.51297 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.28364144 -2211.30118764 -2211.30118764 Force two-norm initial, final = 7.73497 1.10767e-05 Force max component initial, final = 7.40918 2.60443e-06 Final line search alpha, max atom move = 1 2.60443e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99152 | 0.99152 | 0.99152 | 0.0 | 65.53 Neigh | 0.32961 | 0.32961 | 0.32961 | 0.0 | 21.79 Comm | 0.062699 | 0.062699 | 0.062699 | 0.0 | 4.14 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.05 Other | | 0.1281 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 Neighbor list builds = 278 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639399 -2211.8758 -2211.8758 -3328.1045 870.89414 -327.97912 -10527.229 -2211.8758 0 639400 -2211.8774 -2211.8774 1612.3442 2469.126 2065.3262 302.58044 -2211.8774 0 639500 -2211.9081 -2211.9081 -215.61751 -109.71051 -154.81311 -382.32891 -2211.9081 0 639600 -2211.9084 -2211.9084 4.699112 -5.1381708 22.721402 -3.4858951 -2211.9084 0 639700 -2211.9084 -2211.9084 -5.1212039 -8.929868 -1.4909622 -4.9427815 -2211.9084 0 639800 -2211.9084 -2211.9084 -1.0701953 -0.33711507 1.8456836 -4.7191546 -2211.9084 0 639900 -2211.9084 -2211.9084 0.08251016 0.3959808 -0.18919716 0.040746835 -2211.9084 0 639958 -2211.9084 -2211.9084 -0.00050523229 -0.01098616 -0.0034103534 0.012880816 -2211.9084 0 Loop time of 1.17684 on 1 procs for 559 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 = -2211.87578599 -2211.90838764 -2211.90838764 Force two-norm initial, final = 10.4609 2.03495e-05 Force max component initial, final = 10.0276 1.22694e-05 Final line search alpha, max atom move = 1 1.22694e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80526 | 0.80526 | 0.80526 | 0.0 | 68.43 Neigh | 0.21762 | 0.21762 | 0.21762 | 0.0 | 18.49 Comm | 0.047788 | 0.047788 | 0.047788 | 0.0 | 4.06 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.06 Other | | 0.1054 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59665 ave 59665 max 59665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59665 Ave neighs/atom = 514.353 Neighbor list builds = 174 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639958 -2212.6374 -2212.6374 -4163.6495 1058.8262 -392.39378 -13157.381 -2212.6374 0 640000 -2212.6869 -2212.6869 210.84179 238.95697 405.37971 -11.811312 -2212.6869 0 640100 -2212.6896 -2212.6896 -28.967127 -9.1875522 -2.9225442 -74.791284 -2212.6896 0 640200 -2212.6896 -2212.6896 -41.273675 -54.029036 -17.825608 -51.96638 -2212.6896 0 640300 -2212.6896 -2212.6896 -8.6302407 9.2365593 -21.145974 -13.981308 -2212.6896 0 640400 -2212.6896 -2212.6896 0.88051828 4.5430245 2.6840907 -4.5855603 -2212.6896 0 640500 -2212.6896 -2212.6896 -0.29333337 -0.14577097 -0.82973816 0.095509036 -2212.6896 0 640548 -2212.6896 -2212.6896 0.075473948 -0.01194354 0.19433369 0.044031693 -2212.6896 0 Loop time of 1.25834 on 1 procs for 590 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.63743156 -2212.68961154 -2212.68961154 Force two-norm initial, final = 13.0757 0.00021597 Force max component initial, final = 12.5296 0.000185007 Final line search alpha, max atom move = 1 0.000185007 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83323 | 0.83323 | 0.83323 | 0.0 | 66.22 Neigh | 0.26266 | 0.26266 | 0.26266 | 0.0 | 20.87 Comm | 0.052078 | 0.052078 | 0.052078 | 0.0 | 4.14 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.05 Other | | 0.1095 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 229 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640548 -2213.5746 -2213.5746 -5013.0314 1126.3021 -451.36589 -15714.03 -2213.5746 0 640600 -2213.6476 -2213.6476 249.3854 416.59378 340.83177 -9.2693465 -2213.6476 0 640700 -2213.6504 -2213.6504 -94.086653 36.116858 -217.0937 -101.28311 -2213.6504 0 640800 -2213.6504 -2213.6504 -18.725712 -75.084051 -75.688735 94.59565 -2213.6504 0 640900 -2213.6504 -2213.6504 -0.92541248 -0.9948397 0.015504966 -1.7969027 -2213.6504 0 641000 -2213.6504 -2213.6504 0.0051026106 -0.087051289 -0.071670546 0.17402967 -2213.6504 0 641024 -2213.6504 -2213.6504 0.019003038 0.057700711 0.16414401 -0.16483561 -2213.6504 0 Loop time of 1.03982 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.57462304 -2213.6504367 -2213.6504367 Force two-norm initial, final = 15.6098 0.000276094 Force max component initial, final = 14.9593 0.00015692 Final line search alpha, max atom move = 1 0.00015692 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69529 | 0.69529 | 0.69529 | 0.0 | 66.87 Neigh | 0.20845 | 0.20845 | 0.20845 | 0.0 | 20.05 Comm | 0.042561 | 0.042561 | 0.042561 | 0.0 | 4.09 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.05 Other | | 0.09283 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 Neighbor list builds = 168 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 : 641024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641024 -2214.6896 -2214.6896 -5873.7806 1057.3711 -533.14106 -18145.572 -2214.6896 0 641100 -2214.7904 -2214.7904 -1912.91 -3387.6464 -1338.0255 -1013.0582 -2214.7904 0 641200 -2214.7924 -2214.7924 -480.24819 -585.61695 -327.20442 -527.92321 -2214.7924 0 641300 -2214.7927 -2214.7927 -52.816919 4.3767532 -27.794126 -135.03338 -2214.7927 0 641400 -2214.7927 -2214.7927 -2.6868385 -1.5634021 -3.8810167 -2.6160966 -2214.7927 0 641500 -2214.7927 -2214.7927 -3.8174637 -3.4984851 -3.0036147 -4.9502915 -2214.7927 0 641600 -2214.7927 -2214.7927 0.71120079 4.6615937 -0.66328249 -1.8647088 -2214.7927 0 641700 -2214.7927 -2214.7927 -0.020753065 -0.036329765 0.014642166 -0.040571596 -2214.7927 0 641735 -2214.7927 -2214.7927 -0.00022412393 0.0012421021 0.0011923943 -0.0031068682 -2214.7927 0 Loop time of 1.4645 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 = -2214.68962432 -2214.79273194 -2214.79273194 Force two-norm initial, final = 18.0131 9.14287e-06 Force max component initial, final = 17.2673 2.95653e-06 Final line search alpha, max atom move = 1 2.95653e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99416 | 0.99416 | 0.99416 | 0.0 | 67.88 Neigh | 0.28059 | 0.28059 | 0.28059 | 0.0 | 19.16 Comm | 0.060073 | 0.060073 | 0.060073 | 0.0 | 4.10 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.06 Other | | 0.1286 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 Neighbor list builds = 240 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641735 -2215.9776 -2215.9776 -6630.6707 917.78354 -526.39915 -20283.396 -2215.9776 0 641800 -2216.1029 -2216.1029 -302.18174 -421.48706 -265.90266 -219.15549 -2216.1029 0 641900 -2216.1081 -2216.1081 -90.77702 -150.54103 -69.719107 -52.07092 -2216.1081 0 642000 -2216.1082 -2216.1082 -19.612516 -37.96803 8.1075789 -28.977098 -2216.1082 0 642100 -2216.1082 -2216.1082 15.526648 33.247853 16.692044 -3.3599529 -2216.1082 0 642200 -2216.1082 -2216.1082 0.3750169 0.97154246 0.44452417 -0.29101594 -2216.1082 0 642300 -2216.1082 -2216.1082 0.014637865 -0.062629962 0.077835905 0.028707651 -2216.1082 0 642336 -2216.1082 -2216.1082 -0.00094438024 0.0019372762 0.0020172104 -0.0067876273 -2216.1082 0 Loop time of 1.23214 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.97755047 -2216.10821275 -2216.10821275 Force two-norm initial, final = 20.1237 7.13512e-06 Force max component initial, final = 19.2928 6.45631e-06 Final line search alpha, max atom move = 1 6.45631e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81933 | 0.81933 | 0.81933 | 0.0 | 66.50 Neigh | 0.25659 | 0.25659 | 0.25659 | 0.0 | 20.82 Comm | 0.050824 | 0.050824 | 0.050824 | 0.0 | 4.12 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.05 Other | | 0.1046 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 224 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642336 -2217.4132 -2217.4132 -7218.0292 603.16185 -397.86748 -21859.382 -2217.4132 0 642400 -2217.5637 -2217.5637 605.7948 895.46349 -124.06533 1045.9862 -2217.5637 0 642500 -2217.5674 -2217.5674 19.389564 107.82208 -27.114921 -22.538465 -2217.5674 0 642600 -2217.5674 -2217.5674 19.966884 99.537696 -16.732261 -22.904783 -2217.5674 0 642700 -2217.5674 -2217.5674 -1.0575244 -1.614041 -1.3061451 -0.25238712 -2217.5674 0 642800 -2217.5674 -2217.5674 -0.10255921 -2.9864939 0.50449156 2.1743247 -2217.5674 0 642866 -2217.5674 -2217.5674 -0.44273408 -1.4411624 0.35350171 -0.24054157 -2217.5674 0 Loop time of 1.15765 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.41321908 -2217.567445 -2217.567445 Force two-norm initial, final = 21.6766 0.00151372 Force max component initial, final = 20.7814 0.00136922 Final line search alpha, max atom move = 1 0.00136922 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75312 | 0.75312 | 0.75312 | 0.0 | 65.06 Neigh | 0.25684 | 0.25684 | 0.25684 | 0.0 | 22.19 Comm | 0.048192 | 0.048192 | 0.048192 | 0.0 | 4.16 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.06 Other | | 0.0987 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 214 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642866 -2218.9423 -2218.9423 -7441.5502 149.60154 -224.03778 -22250.215 -2218.9423 0 642900 -2219.0951 -2219.0951 388.89066 348.22799 826.94367 -8.4996893 -2219.0951 0 643000 -2219.1069 -2219.1069 117.66372 -56.667744 211.6362 198.02272 -2219.1069 0 643100 -2219.107 -2219.107 4.0267986 13.307053 -7.3274652 6.1008078 -2219.107 0 643200 -2219.107 -2219.107 -1.5195356 -7.3775112 -1.6466147 4.4655189 -2219.107 0 643300 -2219.1071 -2219.1071 -8.0417077 -7.2775991 -11.424885 -5.4226393 -2219.1071 0 643400 -2219.1071 -2219.1071 0.088782798 0.31811559 0.38201215 -0.43377935 -2219.1071 0 643500 -2219.1071 -2219.1071 -0.55517805 -0.33033598 -0.67023853 -0.66495965 -2219.1071 0 643600 -2219.1071 -2219.1071 0.011616017 0.010715314 0.015199439 0.0089332994 -2219.1071 0 643700 -2219.1071 -2219.1071 1.0378133e-06 3.4559798e-06 1.8399847e-06 -2.1825248e-06 -2219.1071 0 643741 -2219.1071 -2219.1071 6.1396402e-08 9.4941395e-08 5.4074069e-08 3.517374e-08 -2219.1071 0 Loop time of 1.74825 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 = -2218.94226867 -2219.10705078 -2219.10705078 Force two-norm initial, final = 22.0814 1.45055e-10 Force max component initial, final = 21.1416 9.01521e-11 Final line search alpha, max atom move = 1 9.01521e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2173 | 1.2173 | 1.2173 | 0.0 | 69.63 Neigh | 0.3035 | 0.3035 | 0.3035 | 0.0 | 17.36 Comm | 0.07068 | 0.07068 | 0.07068 | 0.0 | 4.04 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.06 Other | | 0.1555 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 258 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643741 -2220.4605 -2220.4605 -7250.3205 -518.69003 100.07543 -21332.347 -2220.4605 0 643800 -2220.6078 -2220.6078 -256.26957 -249.90976 312.80019 -831.69913 -2220.6078 0 643900 -2220.6139 -2220.6139 15.54589 33.221993 -68.261441 81.677119 -2220.6139 0 644000 -2220.614 -2220.614 -9.8105074 -5.5435971 -13.869215 -10.01871 -2220.614 0 644100 -2220.614 -2220.614 -0.95509488 -0.76874589 -1.0267356 -1.0698031 -2220.614 0 644200 -2220.614 -2220.614 0.15472557 -0.23153745 0.23400926 0.4617049 -2220.614 0 644300 -2220.614 -2220.614 0.32544434 0.27715881 0.1547158 0.54445842 -2220.614 0 644400 -2220.614 -2220.614 0.056528115 0.069144331 0.02539176 0.075048254 -2220.614 0 644460 -2220.614 -2220.614 -0.02308067 -0.021683567 -0.026273259 -0.021285185 -2220.614 0 Loop time of 1.45634 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 = -2220.46050598 -2220.61402342 -2220.61402342 Force two-norm initial, final = 21.1895 4.22885e-05 Force max component initial, final = 20.2586 2.49393e-05 Final line search alpha, max atom move = 1 2.49393e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0113 | 1.0113 | 1.0113 | 0.0 | 69.44 Neigh | 0.25545 | 0.25545 | 0.25545 | 0.0 | 17.54 Comm | 0.05866 | 0.05866 | 0.05866 | 0.0 | 4.03 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.06 Other | | 0.1299 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 215 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644460 -2221.8053 -2221.8053 -6284.5826 -1403.5158 744.4511 -18194.683 -2221.8053 0 644500 -2221.9102 -2221.9102 -581.6374 -1044.2329 -526.33342 -174.34589 -2221.9102 0 644600 -2221.9182 -2221.9182 -89.660995 -23.671947 -129.81618 -115.49486 -2221.9182 0 644700 -2221.9183 -2221.9183 20.571694 48.429231 -1.9688995 15.254752 -2221.9183 0 644800 -2221.9183 -2221.9183 -8.8861707 -16.457205 0.18685682 -10.388164 -2221.9183 0 644900 -2221.9183 -2221.9183 1.6862878 4.2790933 -1.1368554 1.9166254 -2221.9183 0 645000 -2221.9183 -2221.9183 -0.70438635 -0.52429962 -0.54545438 -1.0434051 -2221.9183 0 645100 -2221.9183 -2221.9183 -0.01301437 -0.078899312 0.011449925 0.028406275 -2221.9183 0 645200 -2221.9183 -2221.9183 0.012850889 0.022283023 0.015227367 0.0010422756 -2221.9183 0 645300 -2221.9183 -2221.9183 -0.002269327 -0.0015563652 -0.00500724 -0.00024437574 -2221.9183 0 645400 -2221.9183 -2221.9183 4.839249e-07 5.2865358e-07 5.0778336e-06 -4.1547125e-06 -2221.9183 0 645472 -2221.9183 -2221.9183 7.9194995e-08 3.0862622e-08 2.601689e-07 -5.344654e-08 -2221.9183 0 Loop time of 1.96672 on 1 procs for 1012 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.80534579 -2221.91832784 -2221.91832784 Force two-norm initial, final = 18.1532 3.00103e-10 Force max component initial, final = 17.2702 2.46847e-10 Final line search alpha, max atom move = 1 2.46847e-10 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.414 | 1.414 | 1.414 | 0.0 | 71.90 Neigh | 0.29377 | 0.29377 | 0.29377 | 0.0 | 14.94 Comm | 0.077368 | 0.077368 | 0.077368 | 0.0 | 3.93 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.06 Other | | 0.1802 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59898 ave 59898 max 59898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59898 Ave neighs/atom = 516.362 Neighbor list builds = 251 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645472 -2222.7659 -2222.7659 -4445.7942 -2274.8707 1543.9701 -12606.482 -2222.7659 0 645500 -2222.8152 -2222.8152 1265.1048 -720.46903 -24.630017 4540.4133 -2222.8152 0 645600 -2222.8204 -2222.8204 42.626473 -81.562383 69.744335 139.69747 -2222.8204 0 645700 -2222.8205 -2222.8205 41.043729 60.894167 39.914717 22.322304 -2222.8205 0 645800 -2222.8205 -2222.8205 2.3677769 9.0659286 7.3923434 -9.3549414 -2222.8205 0 645900 -2222.8205 -2222.8205 0.059530927 -1.882772 -14.249464 16.310829 -2222.8205 0 646000 -2222.8205 -2222.8205 0.55488899 -0.48194488 0.81632768 1.3302842 -2222.8205 0 646100 -2222.8205 -2222.8205 -0.77138257 -1.0461397 -0.71517593 -0.5528321 -2222.8205 0 646200 -2222.8205 -2222.8205 0.32307288 0.36681519 0.43973085 0.16267261 -2222.8205 0 646300 -2222.8205 -2222.8205 -0.0039637556 -0.0081939023 -0.0022956572 -0.0014017073 -2222.8205 0 646305 -2222.8205 -2222.8205 0.0027154943 0.011946125 -0.0015061071 -0.0022935349 -2222.8205 0 Loop time of 1.73984 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.76590079 -2222.82052064 -2222.82052064 Force two-norm initial, final = 12.8231 1.18145e-05 Force max component initial, final = 11.961 1.13312e-05 Final line search alpha, max atom move = 1 1.13312e-05 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1846 | 1.1846 | 1.1846 | 0.0 | 68.09 Neigh | 0.33086 | 0.33086 | 0.33086 | 0.0 | 19.02 Comm | 0.070372 | 0.070372 | 0.070372 | 0.0 | 4.04 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.06 Other | | 0.1528 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59896 ave 59896 max 59896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59896 Ave neighs/atom = 516.345 Neighbor list builds = 272 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646305 -2223.1607 -2223.1607 -1819.4666 -3075.8819 2514.2724 -4896.7903 -2223.1607 0 646400 -2223.1704 -2223.1704 -211.03249 -315.68904 -96.132268 -221.27616 -2223.1704 0 646500 -2223.1706 -2223.1706 -74.300127 66.209671 -189.5816 -99.528447 -2223.1706 0 646600 -2223.1706 -2223.1706 6.7339703 -2.3222902 14.214812 8.309389 -2223.1706 0 646700 -2223.1706 -2223.1706 -0.30659616 -23.702444 -62.673554 85.456209 -2223.1706 0 646800 -2223.1706 -2223.1706 0.019248238 -0.33861561 0.30423751 0.092122816 -2223.1706 0 646900 -2223.1706 -2223.1706 -0.021260505 -0.09170686 0.042349001 -0.014423656 -2223.1706 0 646982 -2223.1706 -2223.1706 -0.00013373002 0.00028291755 -0.00090716054 0.00022305294 -2223.1706 0 Loop time of 1.39287 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.16070591 -2223.1705811 -2223.1705811 Force two-norm initial, final = 6.20215 9.43877e-07 Force max component initial, final = 4.64478 8.6029e-07 Final line search alpha, max atom move = 1 8.6029e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9351 | 0.9351 | 0.9351 | 0.0 | 67.13 Neigh | 0.28076 | 0.28076 | 0.28076 | 0.0 | 20.16 Comm | 0.056995 | 0.056995 | 0.056995 | 0.0 | 4.09 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.06 Other | | 0.1191 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59966 ave 59966 max 59966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59966 Ave neighs/atom = 516.948 Neighbor list builds = 234 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646982 -2222.9477 -2222.9477 1017.4491 -3703.6533 3384.1976 3371.8032 -2222.9477 0 647000 -2222.9525 -2222.9525 -164.78617 -101.97025 -183.28558 -209.10267 -2222.9525 0 647100 -2222.9533 -2222.9533 -14.718175 -8.9718862 -24.019486 -11.163152 -2222.9533 0 647200 -2222.9533 -2222.9533 -13.884158 -24.216997 -17.359753 -0.07572263 -2222.9533 0 647300 -2222.9533 -2222.9533 -2.4648874 0.19794845 -5.6423743 -1.9502363 -2222.9533 0 647400 -2222.9533 -2222.9533 -0.037641298 -0.14267973 0.036811189 -0.0070553522 -2222.9533 0 647500 -2222.9533 -2222.9533 -0.013623403 -0.035433479 -0.013804808 0.008368076 -2222.9533 0 647590 -2222.9533 -2222.9533 -0.0058372071 -0.010874775 -0.014697126 0.00806028 -2222.9533 0 Loop time of 1.1515 on 1 procs for 608 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.94772504 -2222.95329697 -2222.95329697 Force two-norm initial, final = 5.86441 2.17229e-05 Force max component initial, final = 3.51267 1.39382e-05 Final line search alpha, max atom move = 1 1.39382e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82294 | 0.82294 | 0.82294 | 0.0 | 71.47 Neigh | 0.17835 | 0.17835 | 0.17835 | 0.0 | 15.49 Comm | 0.045879 | 0.045879 | 0.045879 | 0.0 | 3.98 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.06 Other | | 0.1035 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59942 ave 59942 max 59942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59942 Ave neighs/atom = 516.741 Neighbor list builds = 158 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647590 -2222.2614 -2222.2614 3573.3165 -3648.3429 3921.2731 10447.019 -2222.2614 0 647600 -2222.2869 -2222.2869 2308.2676 -1632.6152 5367.2169 3190.2013 -2222.2869 0 647700 -2222.2943 -2222.2943 88.607856 -39.249026 114.52631 190.54629 -2222.2943 0 647800 -2222.2945 -2222.2945 -2.4510178 0.080477921 1.5744381 -9.0079694 -2222.2945 0 647900 -2222.2945 -2222.2945 -53.465907 -106.79217 -91.117457 37.511908 -2222.2945 0 648000 -2222.2945 -2222.2945 0.17005415 1.6650912 -0.71872804 -0.43620074 -2222.2945 0 648100 -2222.2945 -2222.2945 -0.028400546 -0.026184443 -0.057673082 -0.0013441114 -2222.2945 0 648200 -2222.2945 -2222.2945 -7.6882883e-05 0.00032984249 -0.00077402066 0.00021352952 -2222.2945 0 648218 -2222.2945 -2222.2945 -0.0014666322 -0.0021901621 -0.00093814975 -0.0012715846 -2222.2945 0 Loop time of 1.27172 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.26144276 -2222.29448374 -2222.29448374 Force two-norm initial, final = 11.5751 2.63263e-06 Force max component initial, final = 9.90889 2.07815e-06 Final line search alpha, max atom move = 1 2.07815e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86295 | 0.86295 | 0.86295 | 0.0 | 67.86 Neigh | 0.24525 | 0.24525 | 0.24525 | 0.0 | 19.28 Comm | 0.051758 | 0.051758 | 0.051758 | 0.0 | 4.07 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.06 Other | | 0.1109 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 210 Dangerous builds = 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 : 648218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648218 -2221.3218 -2221.3218 4960.2128 -3638.9031 4010.4962 14509.045 -2221.3218 0 648300 -2221.3809 -2221.3809 -256.92373 -380.07092 -177.81541 -212.88485 -2221.3809 0 648400 -2221.3828 -2221.3828 21.044443 12.016814 -58.439776 109.55629 -2221.3828 0 648500 -2221.3828 -2221.3828 48.713111 -3.2328164 67.409429 81.96272 -2221.3828 0 648600 -2221.3828 -2221.3828 -2.7294661 -3.8008113 -4.067661 -0.31992589 -2221.3828 0 648700 -2221.3828 -2221.3828 -0.045725339 -1.2937293 1.0302229 0.12633036 -2221.3828 0 648730 -2221.3828 -2221.3828 -0.33488127 -0.9175978 0.075915724 -0.16296172 -2221.3828 0 Loop time of 1.09752 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.32176618 -2221.38277608 -2221.38277608 Force two-norm initial, final = 15.3322 0.000949271 Force max component initial, final = 13.7644 0.000870905 Final line search alpha, max atom move = 1 0.000870905 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7011 | 0.7011 | 0.7011 | 0.0 | 63.88 Neigh | 0.26079 | 0.26079 | 0.26079 | 0.0 | 23.76 Comm | 0.045517 | 0.045517 | 0.045517 | 0.0 | 4.15 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.05 Other | | 0.08941 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59942 ave 59942 max 59942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59942 Ave neighs/atom = 516.741 Neighbor list builds = 220 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648730 -2220.3177 -2220.3177 5645.8684 -3198.0602 3756.7829 16378.882 -2220.3177 0 648800 -2220.3896 -2220.3896 -65.135352 -126.16321 -66.643442 -2.5994018 -2220.3896 0 648900 -2220.391 -2220.391 -10.888953 25.853269 -30.648443 -27.871686 -2220.391 0 649000 -2220.3911 -2220.3911 5.9961279 9.8227762 16.685139 -8.5195312 -2220.3911 0 649100 -2220.3911 -2220.3911 4.1259981 6.3210237 4.4911206 1.56585 -2220.3911 0 649200 -2220.3911 -2220.3911 0.520861 0.76040575 1.7519623 -0.94978508 -2220.3911 0 649300 -2220.3911 -2220.3911 -0.22338406 -0.29213369 -0.022630911 -0.35538759 -2220.3911 0 649400 -2220.3911 -2220.3911 -0.0033046171 -0.0028334386 -0.0036544864 -0.0034259261 -2220.3911 0 649500 -2220.3911 -2220.3911 1.6298673e-06 1.4190299e-06 1.8078837e-06 1.6626882e-06 -2220.3911 0 649527 -2220.3911 -2220.3911 -2.868549e-07 -1.9511759e-07 -4.5744437e-08 -6.1970267e-07 -2220.3911 0 Loop time of 1.51085 on 1 procs for 797 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.31769962 -2220.3910663 -2220.3910663 Force two-norm initial, final = 16.9319 6.37341e-10 Force max component initial, final = 15.5426 5.88028e-10 Final line search alpha, max atom move = 1 5.88028e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0681 | 1.0681 | 1.0681 | 0.0 | 70.69 Neigh | 0.24667 | 0.24667 | 0.24667 | 0.0 | 16.33 Comm | 0.060209 | 0.060209 | 0.060209 | 0.0 | 3.99 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.06 Other | | 0.1348 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59934 ave 59934 max 59934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59934 Ave neighs/atom = 516.672 Neighbor list builds = 218 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649527 -2219.3721 -2219.3721 5399.6451 -2818.942 3305.3234 15712.554 -2219.3721 0 649600 -2219.4386 -2219.4386 850.90855 1128.8236 1923.1585 -499.25646 -2219.4386 0 649700 -2219.4398 -2219.4398 -11.483582 39.336775 -51.323983 -22.463537 -2219.4398 0 649800 -2219.4398 -2219.4398 47.131061 84.670336 46.040573 10.682274 -2219.4398 0 649900 -2219.4398 -2219.4398 10.324365 19.755729 7.1560944 4.0612718 -2219.4398 0 650000 -2219.4398 -2219.4398 0.12794612 2.8029159 -1.2822034 -1.1368741 -2219.4398 0 650100 -2219.4398 -2219.4398 -0.21531571 0.26606113 -0.014998816 -0.89700944 -2219.4398 0 650200 -2219.4398 -2219.4398 0.020152333 0.074520096 -0.084686288 0.07062319 -2219.4398 0 650300 -2219.4398 -2219.4398 -0.00017407506 -0.00035100887 -0.00037219324 0.00020097694 -2219.4398 0 650326 -2219.4398 -2219.4398 -4.056511e-05 0.00016264911 -0.00039752879 0.00011318435 -2219.4398 0 Loop time of 1.63414 on 1 procs for 799 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.37207082 -2219.43977522 -2219.43977522 Force two-norm initial, final = 16.1518 8.83284e-07 Force max component initial, final = 14.9151 3.7745e-07 Final line search alpha, max atom move = 1 3.7745e-07 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1101 | 1.1101 | 1.1101 | 0.0 | 67.93 Neigh | 0.31364 | 0.31364 | 0.31364 | 0.0 | 19.19 Comm | 0.067066 | 0.067066 | 0.067066 | 0.0 | 4.10 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.06 Other | | 0.1423 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59894 ave 59894 max 59894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59894 Ave neighs/atom = 516.328 Neighbor list builds = 272 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650326 -2218.5499 -2218.5499 4806.8326 -2294.0409 2723.1352 13991.404 -2218.5499 0 650400 -2218.6022 -2218.6022 -1294.5538 -1378.9213 -1826.2691 -678.47083 -2218.6022 0 650500 -2218.603 -2218.603 61.2882 51.613268 38.695146 93.556187 -2218.603 0 650600 -2218.603 -2218.603 -25.189891 -18.610493 -35.751896 -21.207282 -2218.603 0 650700 -2218.603 -2218.603 -2.1071656 -1.673272 -2.335515 -2.3127097 -2218.603 0 650800 -2218.603 -2218.603 0.87305749 2.3623449 0.51747944 -0.26065182 -2218.603 0 650900 -2218.603 -2218.603 -0.012202484 -0.0010022796 -0.027111923 -0.0084932496 -2218.603 0 650904 -2218.603 -2218.603 0.0010657845 0.005268039 -0.0016189121 -0.00045177325 -2218.603 0 Loop time of 1.24853 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.54990305 -2218.60304855 -2218.60304855 Force two-norm initial, final = 14.2999 1.40849e-05 Force max component initial, final = 13.2855 5.00407e-06 Final line search alpha, max atom move = 1 5.00407e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82725 | 0.82725 | 0.82725 | 0.0 | 66.26 Neigh | 0.26005 | 0.26005 | 0.26005 | 0.0 | 20.83 Comm | 0.052063 | 0.052063 | 0.052063 | 0.0 | 4.17 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.06 Other | | 0.1083 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 219 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650904 -2217.8848 -2217.8848 3927.1907 -1816.5377 2161.5584 11436.551 -2217.8848 0 651000 -2217.9203 -2217.9203 -120.03746 -269.60442 113.68039 -204.18836 -2217.9203 0 651100 -2217.9206 -2217.9206 2.9258523 2.170395 3.552091 3.0550709 -2217.9206 0 651200 -2217.9206 -2217.9206 -12.277678 -6.6495663 -8.240623 -21.942844 -2217.9206 0 651300 -2217.9206 -2217.9206 -2.3450383 0.28716983 -4.2331422 -3.0891424 -2217.9206 0 651400 -2217.9206 -2217.9206 0.67940951 2.6269544 0.056262468 -0.64498835 -2217.9206 0 651500 -2217.9206 -2217.9206 -0.00046217884 0.060167045 -0.038588858 -0.022964723 -2217.9206 0 651593 -2217.9206 -2217.9206 -0.0034214088 -0.00055413337 0.0069331321 -0.016643225 -2217.9206 0 Loop time of 1.36926 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.88481682 -2217.92057267 -2217.92057267 Force two-norm initial, final = 11.667 1.72572e-05 Force max component initial, final = 10.8627 1.58078e-05 Final line search alpha, max atom move = 1 1.58078e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96838 | 0.96838 | 0.96838 | 0.0 | 70.72 Neigh | 0.21853 | 0.21853 | 0.21853 | 0.0 | 15.96 Comm | 0.054982 | 0.054982 | 0.054982 | 0.0 | 4.02 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.06 Other | | 0.1264 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59851 ave 59851 max 59851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59851 Ave neighs/atom = 515.957 Neighbor list builds = 189 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651593 -2217.3919 -2217.3919 2804.9793 -1433.4714 1511.1229 8337.2863 -2217.3919 0 651600 -2217.4053 -2217.4053 592.20022 610.30907 117.02886 1049.2627 -2217.4053 0 651700 -2217.4115 -2217.4115 192.14928 -58.987553 86.095074 549.34032 -2217.4115 0 651800 -2217.4118 -2217.4118 -4.4940992 13.185686 -15.443473 -11.224511 -2217.4118 0 651900 -2217.4118 -2217.4118 -10.573341 -6.5873789 0.024331706 -25.156977 -2217.4118 0 652000 -2217.4118 -2217.4118 -0.65733081 -0.35499028 -1.1840355 -0.43296666 -2217.4118 0 652100 -2217.4118 -2217.4118 -0.2189598 -0.44486101 -0.40165804 0.18963965 -2217.4118 0 652200 -2217.4118 -2217.4118 0.086621069 0.04061625 0.32926242 -0.11001546 -2217.4118 0 652300 -2217.4118 -2217.4118 -0.0027791792 -0.050956935 0.056180751 -0.013561353 -2217.4118 0 652400 -2217.4118 -2217.4118 -1.359012e-07 -8.8286561e-05 0.00011038296 -2.2504098e-05 -2217.4118 0 652448 -2217.4118 -2217.4118 -1.7226068e-07 -7.1580292e-06 5.8166912e-06 8.2455593e-07 -2217.4118 0 Loop time of 1.72157 on 1 procs for 855 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.39185979 -2217.41176351 -2217.41176351 Force two-norm initial, final = 8.52301 1.67392e-08 Force max component initial, final = 7.92087 6.80197e-09 Final line search alpha, max atom move = 1 6.80197e-09 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.208 | 1.208 | 1.208 | 0.0 | 70.17 Neigh | 0.28599 | 0.28599 | 0.28599 | 0.0 | 16.61 Comm | 0.069371 | 0.069371 | 0.069371 | 0.0 | 4.03 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.06 Other | | 0.1569 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59823 ave 59823 max 59823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59823 Ave neighs/atom = 515.716 Neighbor list builds = 242 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652448 -2217.078 -2217.078 1825.5205 -855.36159 980.21929 5351.7037 -2217.078 0 652500 -2217.0859 -2217.0859 49.332417 158.05007 54.187788 -64.240608 -2217.0859 0 652600 -2217.0863 -2217.0863 -37.757571 -56.576204 -78.718388 22.02188 -2217.0863 0 652700 -2217.0863 -2217.0863 5.2883302 7.7090523 2.1460344 6.0099038 -2217.0863 0 652800 -2217.0863 -2217.0863 -0.44677573 1.6415473 -1.1393062 -1.8425683 -2217.0863 0 652900 -2217.0863 -2217.0863 0.29242857 -1.2759847 0.2340251 1.9192453 -2217.0863 0 653000 -2217.0863 -2217.0863 0.0084669566 0.0070279733 0.015158993 0.003213904 -2217.0863 0 653100 -2217.0863 -2217.0863 -0.0013119435 -0.004884198 0.00082309203 0.00012527556 -2217.0863 0 653167 -2217.0863 -2217.0863 -2.0117559e-05 0.00023829157 -0.00031990294 2.1258684e-05 -2217.0863 0 Loop time of 1.35532 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 = -2217.07797279 -2217.08631005 -2217.08631005 Force two-norm initial, final = 5.46389 7.17202e-07 Force max component initial, final = 5.08532 3.04012e-07 Final line search alpha, max atom move = 1 3.04012e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98581 | 0.98581 | 0.98581 | 0.0 | 72.74 Neigh | 0.18902 | 0.18902 | 0.18902 | 0.0 | 13.95 Comm | 0.053509 | 0.053509 | 0.053509 | 0.0 | 3.95 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.06 Other | | 0.1259 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59799 ave 59799 max 59799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59799 Ave neighs/atom = 515.509 Neighbor list builds = 174 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653167 -2216.9454 -2216.9454 765.15524 -400.40607 398.93351 2296.9383 -2216.9454 0 653200 -2216.947 -2216.947 193.3873 130.51766 88.781267 360.86296 -2216.947 0 653300 -2216.9471 -2216.9471 6.0213666 -0.26750007 10.434521 7.8970786 -2216.9471 0 653400 -2216.9471 -2216.9471 -1.3578385 0.92267958 -1.268573 -3.7276221 -2216.9471 0 653500 -2216.9471 -2216.9471 3.8050067 -11.339009 5.0362545 17.717774 -2216.9471 0 653600 -2216.9471 -2216.9471 0.069452166 -0.056297942 -0.32869641 0.59335085 -2216.9471 0 653700 -2216.9471 -2216.9471 -0.35408426 -0.59675558 0.011651418 -0.47714863 -2216.9471 0 653800 -2216.9471 -2216.9471 0.048521069 -0.050882007 -0.32076291 0.51720812 -2216.9471 0 653900 -2216.9471 -2216.9471 -0.085568077 -0.16184311 -0.12143998 0.026578861 -2216.9471 0 653986 -2216.9471 -2216.9471 -0.053896362 0.15636821 -0.12262877 -0.19542853 -2216.9471 0 Loop time of 1.46001 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.94537577 -2216.94710953 -2216.94710953 Force two-norm initial, final = 2.35671 0.00026547 Force max component initial, final = 2.18287 0.000185722 Final line search alpha, max atom move = 1 0.000185722 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1024 | 1.1024 | 1.1024 | 0.0 | 75.51 Neigh | 0.15924 | 0.15924 | 0.15924 | 0.0 | 10.91 Comm | 0.057059 | 0.057059 | 0.057059 | 0.0 | 3.91 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.06 Other | | 0.1402 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59781 ave 59781 max 59781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59781 Ave neighs/atom = 515.353 Neighbor list builds = 138 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653986 -2216.9941 -2216.9941 -269.0903 108.24419 -137.78601 -777.7291 -2216.9941 0 654000 -2216.9944 -2216.9944 -28.574681 -128.1829 30.876034 11.582827 -2216.9944 0 654100 -2216.9944 -2216.9944 -30.00913 -41.343446 -15.067685 -33.616259 -2216.9944 0 654200 -2216.9944 -2216.9944 -13.833995 -18.553175 -15.596532 -7.3522766 -2216.9944 0 654300 -2216.9944 -2216.9944 1.3519878 -7.3332297 7.230099 4.159094 -2216.9944 0 654400 -2216.9944 -2216.9944 -1.7106644 -5.4540082 0.59665561 -0.27464063 -2216.9944 0 654500 -2216.9944 -2216.9944 -0.035550292 -0.039564005 -0.025941477 -0.041145394 -2216.9944 0 654600 -2216.9944 -2216.9944 -0.00011827072 1.9941653e-05 -0.00033518726 -3.9566555e-05 -2216.9944 0 654700 -2216.9944 -2216.9944 -1.7665424e-07 -7.8898338e-07 5.7959761e-07 -3.2057695e-07 -2216.9944 0 654771 -2216.9944 -2216.9944 3.4473549e-07 5.6864461e-07 -3.5757552e-08 5.0131941e-07 -2216.9944 0 Loop time of 1.43367 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.99406937 -2216.99444332 -2216.99444332 Force two-norm initial, final = 0.822179 7.58606e-10 Force max component initial, final = 0.739143 5.40421e-10 Final line search alpha, max atom move = 1 5.40421e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0843 | 1.0843 | 1.0843 | 0.0 | 75.63 Neigh | 0.1519 | 0.1519 | 0.1519 | 0.0 | 10.60 Comm | 0.056369 | 0.056369 | 0.056369 | 0.0 | 3.93 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.06 Other | | 0.1399 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59737 ave 59737 max 59737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59737 Ave neighs/atom = 514.974 Neighbor list builds = 138 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654771 -2217.2239 -2217.2239 -1189.0597 637.83716 -609.45253 -3595.5637 -2217.2239 0 654800 -2217.2277 -2217.2277 49.436547 -43.660133 175.45312 16.516652 -2217.2277 0 654900 -2217.228 -2217.228 -13.953678 -49.025315 1.5575041 5.6067752 -2217.228 0 655000 -2217.228 -2217.228 7.5861159 -19.927932 -10.437834 53.124113 -2217.228 0 655100 -2217.228 -2217.228 1.4818133 0.78096611 2.0758274 1.5886464 -2217.228 0 655200 -2217.228 -2217.228 0.35472699 0.71435243 0.50175496 -0.15192641 -2217.228 0 655300 -2217.228 -2217.228 0.0096548402 0.0084534413 0.0042668551 0.016244224 -2217.228 0 655400 -2217.228 -2217.228 0.0042002127 0.012134456 0.0031196861 -0.0026535036 -2217.228 0 655445 -2217.228 -2217.228 -0.0022224624 -0.0034458568 -0.0050741133 0.0018525828 -2217.228 0 Loop time of 1.26191 on 1 procs for 674 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 = -2217.22385141 -2217.22795866 -2217.22795866 Force two-norm initial, final = 3.67866 6.19098e-06 Force max component initial, final = 3.41711 4.82193e-06 Final line search alpha, max atom move = 1 4.82193e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93305 | 0.93305 | 0.93305 | 0.0 | 73.94 Neigh | 0.15452 | 0.15452 | 0.15452 | 0.0 | 12.25 Comm | 0.049745 | 0.049745 | 0.049745 | 0.0 | 3.94 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.07 Other | | 0.1236 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59729 ave 59729 max 59729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59729 Ave neighs/atom = 514.905 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 : 655445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655445 -2217.6339 -2217.6339 -2181.0386 1107.7849 -1132.0462 -6518.8545 -2217.6339 0 655500 -2217.6463 -2217.6463 321.4427 607.86562 443.98539 -87.522892 -2217.6463 0 655600 -2217.6467 -2217.6467 -29.803646 19.761431 -82.550431 -26.621937 -2217.6467 0 655700 -2217.6467 -2217.6467 -2.5295978 -1.7491729 -1.1298559 -4.7097646 -2217.6467 0 655800 -2217.6467 -2217.6467 -0.34444353 -0.058952956 -0.13556041 -0.83881724 -2217.6467 0 655900 -2217.6467 -2217.6467 -0.0077592349 0.062569967 -0.058993315 -0.026854356 -2217.6467 0 656000 -2217.6467 -2217.6467 -0.020840179 -0.02175644 -0.009779691 -0.030984406 -2217.6467 0 656021 -2217.6467 -2217.6467 0.00016330302 -6.8815994e-05 0.00058453705 -2.5811991e-05 -2217.6467 0 Loop time of 1.21777 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.6338637 -2217.64674289 -2217.64674289 Force two-norm initial, final = 6.64471 2.02941e-06 Force max component initial, final = 6.19482 5.55407e-07 Final line search alpha, max atom move = 1 5.55407e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80725 | 0.80725 | 0.80725 | 0.0 | 66.29 Neigh | 0.25322 | 0.25322 | 0.25322 | 0.0 | 20.79 Comm | 0.050626 | 0.050626 | 0.050626 | 0.0 | 4.16 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.06 Other | | 0.1058 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 216 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656021 -2218.2191 -2218.2191 -3088.8368 1454.9947 -1602.5229 -9118.9823 -2218.2191 0 656100 -2218.2445 -2218.2445 -66.890186 188.8025 -516.32449 126.85144 -2218.2445 0 656200 -2218.2447 -2218.2447 -0.58895913 23.003403 -6.1538759 -18.616405 -2218.2447 0 656300 -2218.2448 -2218.2448 -1.2513889 7.982799 -1.222993 -10.513973 -2218.2448 0 656400 -2218.2448 -2218.2448 0.042751591 0.10552217 -0.37544148 0.39817409 -2218.2448 0 656500 -2218.2448 -2218.2448 0.18936391 1.1651029 -0.59060716 -0.0064040385 -2218.2448 0 656600 -2218.2448 -2218.2448 0.20249941 0.32102081 0.15063815 0.13583926 -2218.2448 0 656700 -2218.2448 -2218.2448 0.19475797 0.002298511 0.29662344 0.28535196 -2218.2448 0 656800 -2218.2448 -2218.2448 0.01112784 0.015205073 0.031514096 -0.013335648 -2218.2448 0 656900 -2218.2448 -2218.2448 0.0011170068 0.017792913 -0.024324101 0.0098822085 -2218.2448 0 656931 -2218.2448 -2218.2448 -0.00060722541 -0.0088601603 -0.0039286829 0.010967167 -2218.2448 0 Loop time of 1.74406 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.21911823 -2218.24476084 -2218.24476084 Force two-norm initial, final = 9.28517 1.42425e-05 Force max component initial, final = 8.66441 1.04206e-05 Final line search alpha, max atom move = 1 1.04206e-05 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2993 | 1.2993 | 1.2993 | 0.0 | 74.50 Neigh | 0.20343 | 0.20343 | 0.20343 | 0.0 | 11.66 Comm | 0.068385 | 0.068385 | 0.068385 | 0.0 | 3.92 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.06 Other | | 0.1716 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59745 ave 59745 max 59745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59745 Ave neighs/atom = 515.043 Neighbor list builds = 168 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656931 -2218.9676 -2218.9676 -3864.8905 1883.7856 -2116.5593 -11361.898 -2218.9676 0 657000 -2219.0077 -2219.0077 618.03766 865.90419 360.86829 627.34049 -2219.0077 0 657100 -2219.0084 -2219.0084 -2.5397048 -36.517682 -5.7672536 34.665822 -2219.0084 0 657200 -2219.0085 -2219.0085 -1.3464174 -0.45662147 -3.4551921 -0.12743877 -2219.0085 0 657300 -2219.0085 -2219.0085 -1.7277275 3.5833922 -3.7411791 -5.0253955 -2219.0085 0 657400 -2219.0085 -2219.0085 -0.86472503 -0.4922438 -1.8226278 -0.27930352 -2219.0085 0 657500 -2219.0085 -2219.0085 -0.29472155 0.14825176 -0.2344809 -0.79793551 -2219.0085 0 657600 -2219.0085 -2219.0085 -0.048491607 -0.44263349 0.39192949 -0.094770816 -2219.0085 0 657700 -2219.0085 -2219.0085 0.0055900106 0.0047702779 0.0056963834 0.0063033704 -2219.0085 0 657800 -2219.0085 -2219.0085 0.00010629278 -0.00039059624 3.747307e-05 0.00067200152 -2219.0085 0 657900 -2219.0085 -2219.0085 0.0001066877 0.00016009439 0.00010815406 5.181464e-05 -2219.0085 0 658000 -2219.0085 -2219.0085 -5.1946039e-07 -3.9496106e-06 -5.2975904e-07 2.9209885e-06 -2219.0085 0 658033 -2219.0085 -2219.0085 -2.5079883e-07 -1.2271811e-06 5.1625404e-07 -4.1469451e-08 -2219.0085 0 Loop time of 2.0557 on 1 procs for 1102 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.96756073 -2219.00848611 -2219.00848611 Force two-norm initial, final = 11.6045 1.43796e-09 Force max component initial, final = 10.7932 1.16538e-09 Final line search alpha, max atom move = 1 1.16538e-09 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5315 | 1.5315 | 1.5315 | 0.0 | 74.50 Neigh | 0.2407 | 0.2407 | 0.2407 | 0.0 | 11.71 Comm | 0.081039 | 0.081039 | 0.081039 | 0.0 | 3.94 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.01 Modify | 0.0013578 | 0.0013578 | 0.0013578 | 0.0 | 0.07 Other | | 0.2008 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59735 ave 59735 max 59735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59735 Ave neighs/atom = 514.957 Neighbor list builds = 204 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 : 658033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658033 -2219.8543 -2219.8543 -4576.3812 2226.6801 -2648.9802 -13306.844 -2219.8543 0 658100 -2219.9091 -2219.9091 33.834844 -158.12849 217.11976 42.513262 -2219.9091 0 658200 -2219.9105 -2219.9105 -45.615377 -108.56139 26.095917 -54.380657 -2219.9105 0 658300 -2219.9105 -2219.9105 -16.164365 -37.582366 -23.746427 12.835699 -2219.9105 0 658400 -2219.9105 -2219.9105 3.2453993 2.3721816 5.4752504 1.888766 -2219.9105 0 658500 -2219.9106 -2219.9106 -22.921762 -19.763991 4.6719769 -53.673272 -2219.9106 0 658600 -2219.9106 -2219.9106 0.37821254 0.60770023 0.76287293 -0.23593554 -2219.9106 0 658700 -2219.9106 -2219.9106 -0.014708508 0.0034359846 -0.11350784 0.065946333 -2219.9106 0 658800 -2219.9106 -2219.9106 -0.00092995657 -0.0012032043 -0.0008080604 -0.00077860498 -2219.9106 0 658863 -2219.9106 -2219.9106 4.9986042e-06 7.5753844e-06 2.8045392e-06 4.6158889e-06 -2219.9106 0 Loop time of 1.67151 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.85433371 -2219.91055192 -2219.91055192 Force two-norm initial, final = 13.6144 1.01738e-08 Force max component initial, final = 12.6375 7.19149e-09 Final line search alpha, max atom move = 1 7.19149e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1199 | 1.1199 | 1.1199 | 0.0 | 67.00 Neigh | 0.33511 | 0.33511 | 0.33511 | 0.0 | 20.05 Comm | 0.06915 | 0.06915 | 0.06915 | 0.0 | 4.14 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.06 Other | | 0.1462 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 284 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658863 -2220.8304 -2220.8304 -4884.3771 2659.766 -3077.171 -14235.727 -2220.8304 0 658900 -2220.8913 -2220.8913 -616.38011 -539.79561 -171.1993 -1138.1454 -2220.8913 0 659000 -2220.8961 -2220.8961 -19.355017 -22.93238 -21.350886 -13.781784 -2220.8961 0 659100 -2220.8963 -2220.8963 -9.014496 -10.99329 -4.4569703 -11.593227 -2220.8963 0 659200 -2220.8963 -2220.8963 0.9192898 -12.205991 14.000578 0.96328247 -2220.8963 0 659300 -2220.8963 -2220.8963 -1.1807923 0.64297693 -3.8818982 -0.30345563 -2220.8963 0 659392 -2220.8963 -2220.8963 0.23627036 -0.24184771 0.14073887 0.80991992 -2220.8963 0 Loop time of 1.05565 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.83042813 -2220.89627302 -2220.89627302 Force two-norm initial, final = 14.6611 0.000976875 Force max component initial, final = 13.5155 0.000768985 Final line search alpha, max atom move = 1 0.000768985 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70244 | 0.70244 | 0.70244 | 0.0 | 66.54 Neigh | 0.21668 | 0.21668 | 0.21668 | 0.0 | 20.53 Comm | 0.044262 | 0.044262 | 0.044262 | 0.0 | 4.19 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.05 Other | | 0.09159 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 Neighbor list builds = 194 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659392 -2221.8068 -2221.8068 -4841.6978 2986.929 -3412.3581 -14099.664 -2221.8068 0 659400 -2221.851 -2221.851 -129.34787 -905.18625 3466.4884 -2949.3458 -2221.851 0 659500 -2221.8708 -2221.8708 -291.1463 198.92364 -642.68805 -429.67448 -2221.8708 0 659600 -2221.871 -2221.871 -10.442253 -24.257859 -27.66673 20.59783 -2221.871 0 659700 -2221.871 -2221.871 3.0199759 1.6090813 3.6632636 3.7875827 -2221.871 0 659800 -2221.871 -2221.871 -3.5710545 -3.0861817 -1.9970098 -5.6299721 -2221.871 0 659900 -2221.871 -2221.871 -0.75892231 -1.092395 -0.70669651 -0.47767547 -2221.871 0 660000 -2221.871 -2221.871 0.018382083 0.35138949 -0.50013535 0.20389211 -2221.871 0 660100 -2221.871 -2221.871 0.000166807 0.0024083769 0.012053658 -0.013961614 -2221.871 0 660200 -2221.871 -2221.871 0.00091935262 0.0028145735 -0.00050319978 0.00044668408 -2221.871 0 660229 -2221.871 -2221.871 -2.3632112e-05 -2.2300623e-05 -3.3271842e-05 -1.5323872e-05 -2221.871 0 Loop time of 1.61113 on 1 procs for 837 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.80678458 -2221.87102462 -2221.87102462 Force two-norm initial, final = 14.6465 8.69686e-08 Force max component initial, final = 13.382 3.15717e-08 Final line search alpha, max atom move = 1 3.15717e-08 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1323 | 1.1323 | 1.1323 | 0.0 | 70.28 Neigh | 0.26264 | 0.26264 | 0.26264 | 0.0 | 16.30 Comm | 0.065888 | 0.065888 | 0.065888 | 0.0 | 4.09 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.06 Other | | 0.1492 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 231 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660229 -2222.6403 -2222.6403 -3990.5734 3264.0907 -3587.002 -11648.809 -2222.6403 0 660300 -2222.6844 -2222.6844 143.67847 -351.94455 536.66724 246.31272 -2222.6844 0 660400 -2222.6857 -2222.6857 -42.595025 -108.0792 -18.332652 -1.3732252 -2222.6857 0 660500 -2222.6858 -2222.6858 -17.916888 -22.830096 -4.6953449 -26.225223 -2222.6858 0 660600 -2222.6858 -2222.6858 -14.0897 -32.430412 -0.14231678 -9.6963722 -2222.6858 0 660700 -2222.6858 -2222.6858 1.6934238 1.4180909 0.72845405 2.9337263 -2222.6858 0 660800 -2222.6858 -2222.6858 0.039253196 -1.9452379 0.52627107 1.5367264 -2222.6858 0 660900 -2222.6858 -2222.6858 0.0092101271 -0.045253579 -0.066798965 0.13968293 -2222.6858 0 660979 -2222.6858 -2222.6858 -0.029905081 -0.054490375 0.033973415 -0.069198283 -2222.6858 0 Loop time of 1.53183 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.64031623 -2222.68576717 -2222.68576717 Force two-norm initial, final = 12.4684 9.95257e-05 Force max component initial, final = 11.0525 6.56603e-05 Final line search alpha, max atom move = 1 6.56603e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.059 | 1.059 | 1.059 | 0.0 | 69.13 Neigh | 0.26543 | 0.26543 | 0.26543 | 0.0 | 17.33 Comm | 0.063257 | 0.063257 | 0.063257 | 0.0 | 4.13 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.06 Other | | 0.1431 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 224 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 : 660979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660979 -2223.1363 -2223.1363 -2312.8988 3407.8104 -3466.9226 -6879.5842 -2223.1363 0 661000 -2223.1508 -2223.1508 -1312.1914 520.86258 -2171.2639 -2286.173 -2223.1508 0 661100 -2223.153 -2223.153 12.185629 -238.88668 45.029451 230.41412 -2223.153 0 661200 -2223.1532 -2223.1532 -32.570203 -10.44264 -51.977301 -35.290668 -2223.1532 0 661300 -2223.1532 -2223.1532 -1.7807375 -1.2947417 2.2561661 -6.3036369 -2223.1532 0 661400 -2223.1532 -2223.1532 -0.1816626 -0.047961377 0.030387219 -0.52741365 -2223.1532 0 661500 -2223.1532 -2223.1532 -0.13624648 -0.18614406 0.12053114 -0.34312652 -2223.1532 0 661585 -2223.1532 -2223.1532 0.0044424343 0.014945166 -0.011942654 0.010324791 -2223.1532 0 Loop time of 1.24589 on 1 procs for 606 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.13634399 -2223.15318904 -2223.15318904 Force two-norm initial, final = 8.26644 2.4281e-05 Force max component initial, final = 6.5258 1.4172e-05 Final line search alpha, max atom move = 1 1.4172e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81075 | 0.81075 | 0.81075 | 0.0 | 65.07 Neigh | 0.27543 | 0.27543 | 0.27543 | 0.0 | 22.11 Comm | 0.052595 | 0.052595 | 0.052595 | 0.0 | 4.22 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.06 Other | | 0.1062 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 242 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661585 -2223.0999 -2223.0999 333.12488 3367.0656 -2976.5208 608.82984 -2223.0999 0 661600 -2223.1018 -2223.1018 -376.76206 -152.21516 -361.71592 -616.3551 -2223.1018 0 661700 -2223.1021 -2223.1021 -10.502525 18.646951 -44.320121 -5.8344044 -2223.1021 0 661800 -2223.1022 -2223.1022 -4.4147628 -1.7711345 -4.0097029 -7.463451 -2223.1022 0 661900 -2223.1022 -2223.1022 -0.92080909 1.5943972 -2.3394258 -2.0173987 -2223.1022 0 662000 -2223.1022 -2223.1022 -0.65311493 -1.7582819 1.307084 -1.5081469 -2223.1022 0 662100 -2223.1022 -2223.1022 -0.11882819 -0.11716594 -0.10525754 -0.13406108 -2223.1022 0 662200 -2223.1022 -2223.1022 0.0056070783 0.0049045298 0.0039002783 0.0080164268 -2223.1022 0 662300 -2223.1022 -2223.1022 -7.7309095e-05 -7.7229478e-05 -7.8187137e-05 -7.6510668e-05 -2223.1022 0 662400 -2223.1022 -2223.1022 -1.3511791e-07 -2.276834e-07 -1.0857052e-07 -6.909981e-08 -2223.1022 0 662411 -2223.1022 -2223.1022 -5.3739616e-09 -2.7893669e-08 4.6699843e-08 -3.492806e-08 -2223.1022 0 Loop time of 1.50664 on 1 procs for 826 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.0998727 -2223.10216821 -2223.10216821 Force two-norm initial, final = 4.36611 1.76784e-10 Force max component initial, final = 3.19347 4.66685e-11 Final line search alpha, max atom move = 1 4.66685e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1043 | 1.1043 | 1.1043 | 0.0 | 73.30 Neigh | 0.19634 | 0.19634 | 0.19634 | 0.0 | 13.03 Comm | 0.060694 | 0.060694 | 0.060694 | 0.0 | 4.03 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.06 Other | | 0.1441 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59814 ave 59814 max 59814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59814 Ave neighs/atom = 515.638 Neighbor list builds = 172 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662411 -2222.4406 -2222.4406 3475.0285 2987.1201 -2204.3921 9642.3574 -2222.4406 0 662500 -2222.4695 -2222.4695 -313.91647 -400.668 -311.77851 -229.30291 -2222.4695 0 662600 -2222.4699 -2222.4699 29.841742 48.101529 18.128544 23.295154 -2222.4699 0 662700 -2222.4699 -2222.4699 -6.6933869 -12.844111 -6.8700766 -0.36597309 -2222.4699 0 662800 -2222.4699 -2222.4699 -1.3539544 -1.4478256 -1.0141405 -1.5998972 -2222.4699 0 662900 -2222.4699 -2222.4699 0.4584928 1.7183745 -1.3275105 0.98461448 -2222.4699 0 663000 -2222.4699 -2222.4699 -0.014458268 0.037724184 0.016744606 -0.097843595 -2222.4699 0 663100 -2222.4699 -2222.4699 -6.7360764e-06 -0.00017829919 0.00012586452 3.2226434e-05 -2222.4699 0 663158 -2222.4699 -2222.4699 -1.7232662e-06 3.107139e-06 4.7371938e-07 -8.750657e-06 -2222.4699 0 Loop time of 1.47056 on 1 procs for 747 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.44059136 -2222.46992197 -2222.46992197 Force two-norm initial, final = 10.2487 1.62864e-08 Force max component initial, final = 9.14539 8.29927e-09 Final line search alpha, max atom move = 1 8.29927e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.02 | 1.02 | 1.02 | 0.0 | 69.36 Neigh | 0.25377 | 0.25377 | 0.25377 | 0.0 | 17.26 Comm | 0.060794 | 0.060794 | 0.060794 | 0.0 | 4.13 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.06 Other | | 0.135 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 220 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663158 -2221.2515 -2221.2515 6391.102 2252.1828 -1292.5128 18213.636 -2221.2515 0 663200 -2221.3389 -2221.3389 -356.30999 -114.89902 -675.53141 -278.49954 -2221.3389 0 663300 -2221.3443 -2221.3443 -31.277919 151.03594 -10.472591 -234.39711 -2221.3443 0 663400 -2221.3444 -2221.3444 9.9269315 -4.490196 4.6253738 29.645617 -2221.3444 0 663500 -2221.3445 -2221.3445 -3.1302436 -3.3024142 -4.448983 -1.6393337 -2221.3445 0 663600 -2221.3445 -2221.3445 -11.857702 -10.719864 -8.4463234 -16.406918 -2221.3445 0 663700 -2221.3445 -2221.3445 0.081557468 -0.62229031 -0.81003492 1.6769976 -2221.3445 0 663800 -2221.3445 -2221.3445 0.3217209 -0.40092036 1.5714903 -0.20540725 -2221.3445 0 663900 -2221.3445 -2221.3445 0.0012362505 -0.003191793 0.0039222014 0.002978343 -2221.3445 0 664000 -2221.3445 -2221.3445 -2.8490132e-07 -4.3203556e-07 -2.8509766e-07 -1.3757073e-07 -2221.3445 0 664084 -2221.3445 -2221.3445 6.9700519e-07 1.077529e-06 5.5766685e-07 4.558197e-07 -2221.3445 0 Loop time of 1.74023 on 1 procs for 926 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.25148789 -2221.34446966 -2221.34446966 Force two-norm initial, final = 18.2868 1.30332e-09 Force max component initial, final = 17.2782 1.0226e-09 Final line search alpha, max atom move = 1 1.0226e-09 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2361 | 1.2361 | 1.2361 | 0.0 | 71.03 Neigh | 0.27108 | 0.27108 | 0.27108 | 0.0 | 15.58 Comm | 0.07075 | 0.07075 | 0.07075 | 0.0 | 4.07 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.06 Other | | 0.1611 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 244 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664084 -2219.7579 -2219.7579 8264.8492 1180.4635 -463.53766 24077.622 -2219.7579 0 664100 -2219.8912 -2219.8912 3387.2018 1708.6379 6903.1288 1549.8386 -2219.8912 0 664200 -2219.9124 -2219.9124 -323.02994 428.81896 -616.81079 -781.098 -2219.9124 0 664300 -2219.9129 -2219.9129 1.1412577 1.9759884 -11.313777 12.761562 -2219.9129 0 664400 -2219.9129 -2219.9129 -50.692156 -49.705308 -56.458583 -45.912577 -2219.9129 0 664500 -2219.9129 -2219.9129 5.4283523 1.2063075 10.437183 4.6415662 -2219.9129 0 664600 -2219.9129 -2219.9129 -0.55050266 -0.77225582 -0.82686307 -0.052389102 -2219.9129 0 664700 -2219.9129 -2219.9129 -0.34720742 -0.2943236 -0.12398639 -0.62331227 -2219.9129 0 664800 -2219.9129 -2219.9129 -0.1196377 -0.20566979 -0.14968987 -0.0035534413 -2219.9129 0 664895 -2219.9129 -2219.9129 -0.00053849859 -0.0007735571 -0.00071395305 -0.00012798563 -2219.9129 0 Loop time of 1.60387 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.75791509 -2219.91293014 -2219.91293014 Force two-norm initial, final = 23.9747 1.87169e-06 Force max component initial, final = 22.849 7.34502e-07 Final line search alpha, max atom move = 1 7.34502e-07 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1055 | 1.1055 | 1.1055 | 0.0 | 68.93 Neigh | 0.28596 | 0.28596 | 0.28596 | 0.0 | 17.83 Comm | 0.065669 | 0.065669 | 0.065669 | 0.0 | 4.09 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.06 Other | | 0.1455 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59772 ave 59772 max 59772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59772 Ave neighs/atom = 515.276 Neighbor list builds = 246 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664895 -2218.1808 -2218.1808 9112.7916 256.11366 56.504005 27025.757 -2218.1808 0 664900 -2218.3011 -2218.3011 -15566.999 -13958.378 -13649.32 -19093.298 -2218.3011 0 665000 -2218.3675 -2218.3675 -84.920477 41.187131 -313.13656 17.188001 -2218.3675 0 665100 -2218.3684 -2218.3684 -50.211469 -111.12198 48.974818 -88.487242 -2218.3684 0 665200 -2218.3684 -2218.3684 -4.2341053 2.8016236 -8.5672024 -6.9367372 -2218.3684 0 665300 -2218.3684 -2218.3684 2.0838944 1.0538075 0.91698953 4.2808863 -2218.3684 0 665400 -2218.3684 -2218.3684 0.99911079 0.98633652 0.68992182 1.321074 -2218.3684 0 665500 -2218.3684 -2218.3684 -0.29018182 -0.32820177 -0.45907199 -0.083271703 -2218.3684 0 665600 -2218.3684 -2218.3684 -0.19036469 -0.1828394 -0.19406137 -0.19419328 -2218.3684 0 665700 -2218.3684 -2218.3684 -0.0048700521 -0.0081537125 0.030465708 -0.036922152 -2218.3684 0 665723 -2218.3684 -2218.3684 0.010097907 0.010955121 0.0089981068 0.010340492 -2218.3684 0 Loop time of 1.60473 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.18077625 -2218.36840848 -2218.36840848 Force two-norm initial, final = 26.8516 2.20588e-05 Force max component initial, final = 25.6586 1.04076e-05 Final line search alpha, max atom move = 1 1.04076e-05 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1064 | 1.1064 | 1.1064 | 0.0 | 68.95 Neigh | 0.28666 | 0.28666 | 0.28666 | 0.0 | 17.86 Comm | 0.066282 | 0.066282 | 0.066282 | 0.0 | 4.13 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.06 Other | | 0.1441 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59760 ave 59760 max 59760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59760 Ave neighs/atom = 515.172 Neighbor list builds = 256 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665723 -2216.6665 -2216.6665 9042.8684 -543.21564 391.18677 27280.634 -2216.6665 0 665800 -2216.8508 -2216.8508 -420.7004 -409.38192 -407.48507 -445.2342 -2216.8508 0 665900 -2216.8534 -2216.8534 241.76118 629.14478 -104.73177 200.87054 -2216.8534 0 666000 -2216.8534 -2216.8534 -1.3111877 -20.079689 -25.555149 41.701274 -2216.8534 0 666100 -2216.8535 -2216.8535 -1.0077475 -3.4353473 0.82768495 -0.41558003 -2216.8535 0 666200 -2216.8535 -2216.8535 -0.05811756 -0.69717887 0.40795519 0.11487099 -2216.8535 0 666251 -2216.8535 -2216.8535 0.4521862 -0.23281315 1.1129893 0.47638242 -2216.8535 0 Loop time of 1.14555 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.66647063 -2216.85345354 -2216.85345354 Force two-norm initial, final = 27.0913 0.00128332 Force max component initial, final = 25.9141 0.00105774 Final line search alpha, max atom move = 1 0.00105774 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72204 | 0.72204 | 0.72204 | 0.0 | 63.03 Neigh | 0.27824 | 0.27824 | 0.27824 | 0.0 | 24.29 Comm | 0.048721 | 0.048721 | 0.048721 | 0.0 | 4.25 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.06 Other | | 0.09579 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59752 ave 59752 max 59752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59752 Ave neighs/atom = 515.103 Neighbor list builds = 239 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 : 666251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666251 -2215.2901 -2215.2901 8520.4368 -966.58108 568.76818 25959.123 -2215.2901 0 666300 -2215.4465 -2215.4465 -83.949779 -282.38927 347.24451 -316.70458 -2215.4465 0 666400 -2215.4558 -2215.4558 9.4772819 50.362846 107.40585 -129.33685 -2215.4558 0 666500 -2215.4559 -2215.4559 -65.223388 -101.60408 -48.032579 -46.033502 -2215.4559 0 666600 -2215.456 -2215.456 28.7031 25.596691 12.63122 47.88139 -2215.456 0 666700 -2215.456 -2215.456 4.9582886 3.4554927 4.4529424 6.9664305 -2215.456 0 666800 -2215.456 -2215.456 0.0045057997 -0.036716895 0.15112287 -0.10088858 -2215.456 0 666900 -2215.456 -2215.456 0.039797673 0.015027157 0.048796081 0.055569781 -2215.456 0 667000 -2215.456 -2215.456 -0.00013475537 -0.00017802973 -0.00018162534 -4.4611029e-05 -2215.456 0 667040 -2215.456 -2215.456 1.733202e-07 4.2489265e-07 -1.4167938e-07 2.3674733e-07 -2215.456 0 Loop time of 1.5968 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.29012605 -2215.45596232 -2215.45596232 Force two-norm initial, final = 25.7604 6.11445e-10 Force max component initial, final = 24.672 4.04077e-10 Final line search alpha, max atom move = 1 4.04077e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0648 | 1.0648 | 1.0648 | 0.0 | 66.69 Neigh | 0.32557 | 0.32557 | 0.32557 | 0.0 | 20.39 Comm | 0.065955 | 0.065955 | 0.065955 | 0.0 | 4.13 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.05 Other | | 0.1394 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59740 ave 59740 max 59740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59740 Ave neighs/atom = 515 Neighbor list builds = 287 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667040 -2215.0482 -2215.0482 2236.727 511.20551 -712.76823 6911.7437 -2215.0482 0 667100 -2215.0608 -2215.0608 -91.210907 361.22601 -91.78516 -543.07357 -2215.0608 0 667200 -2215.061 -2215.061 43.041071 -6.0046431 67.522863 67.604992 -2215.061 0 667300 -2215.061 -2215.061 21.851513 49.565773 7.7556326 8.233133 -2215.061 0 667400 -2215.061 -2215.061 -2.1561648 0.15773402 -2.2336536 -4.3925749 -2215.061 0 667500 -2215.0611 -2215.0611 1.8724176 3.4461288 0.0038787913 2.1672452 -2215.0611 0 667600 -2215.0611 -2215.0611 0.2162875 0.96769533 -0.66124891 0.34241607 -2215.0611 0 667654 -2215.0611 -2215.0611 0.13658607 -0.51392579 0.25971369 0.66397031 -2215.0611 0 Loop time of 1.24348 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.04815892 -2215.06105037 -2215.06105037 Force two-norm initial, final = 6.90243 0.000872568 Force max component initial, final = 6.57251 0.000631377 Final line search alpha, max atom move = 1 0.000631377 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81483 | 0.81483 | 0.81483 | 0.0 | 65.53 Neigh | 0.26959 | 0.26959 | 0.26959 | 0.0 | 21.68 Comm | 0.052357 | 0.052357 | 0.052357 | 0.0 | 4.21 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.06 Other | | 0.1059 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59712 ave 59712 max 59712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59712 Ave neighs/atom = 514.759 Neighbor list builds = 243 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667654 -2213.6889 -2213.6889 7530.255 -1207.5897 403.9803 23394.374 -2213.6889 0 667700 -2213.8188 -2213.8188 455.77674 424.16745 585.09904 358.06373 -2213.8188 0 667800 -2213.8242 -2213.8242 35.438954 -12.209946 87.767008 30.759801 -2213.8242 0 667900 -2213.8243 -2213.8243 -10.949548 -1.2192381 -11.221221 -20.408184 -2213.8243 0 668000 -2213.8243 -2213.8243 -0.46494172 3.1570826 -4.9577798 0.40587208 -2213.8243 0 668100 -2213.8243 -2213.8243 -0.63916529 -0.15927599 -0.87419359 -0.88402629 -2213.8243 0 668200 -2213.8243 -2213.8243 0.15711867 -1.6945143 1.7068675 0.45900278 -2213.8243 0 668300 -2213.8243 -2213.8243 0.11452095 -0.50912348 0.044357365 0.80832896 -2213.8243 0 668400 -2213.8243 -2213.8243 -0.14827301 0.18662653 -0.36467894 -0.26676664 -2213.8243 0 668500 -2213.8243 -2213.8243 -0.13605737 -0.14873964 -0.12045392 -0.13897856 -2213.8243 0 668600 -2213.8243 -2213.8243 -0.018545905 -0.016278159 -0.021220182 -0.018139374 -2213.8243 0 668700 -2213.8243 -2213.8243 -0.039745402 -0.026416731 -0.019816044 -0.07300343 -2213.8243 0 668800 -2213.8243 -2213.8243 -0.0031805564 -0.010597472 0.0023153739 -0.0012595712 -2213.8243 0 668900 -2213.8243 -2213.8243 -1.6788825e-05 -2.7782738e-05 -7.7769734e-06 -1.4806762e-05 -2213.8243 0 668940 -2213.8243 -2213.8243 -1.7343482e-06 -3.0702746e-06 -3.6676001e-06 1.5348299e-06 -2213.8243 0 Loop time of 2.30691 on 1 procs for 1286 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.6889154 -2213.82431156 -2213.82431156 Force two-norm initial, final = 23.2225 4.78919e-09 Force max component initial, final = 22.2495 3.48964e-09 Final line search alpha, max atom move = 1 3.48964e-09 Iterations, force evaluations = 1286 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7115 | 1.7115 | 1.7115 | 0.0 | 74.19 Neigh | 0.28212 | 0.28212 | 0.28212 | 0.0 | 12.23 Comm | 0.090856 | 0.090856 | 0.090856 | 0.0 | 3.94 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.01 Modify | 0.0014679 | 0.0014679 | 0.0014679 | 0.0 | 0.06 Other | | 0.2207 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 240 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668940 -2212.6717 -2212.6717 6455.3427 -1233.9331 440.21798 20159.743 -2212.6717 0 669000 -2212.7707 -2212.7707 -1084.7216 -636.66155 -2300.7812 -316.72192 -2212.7707 0 669100 -2212.7726 -2212.7726 -70.268523 -182.71664 -84.82275 56.733817 -2212.7726 0 669200 -2212.7726 -2212.7726 -8.2470214 -16.005661 11.274735 -20.010138 -2212.7726 0 669300 -2212.7726 -2212.7726 1.4160866 0.69367459 2.063039 1.4915461 -2212.7726 0 669400 -2212.7726 -2212.7726 -0.70060904 1.0904848 -0.5645178 -2.6277942 -2212.7726 0 669500 -2212.7726 -2212.7726 -0.401702 -0.2641607 -0.17325081 -0.76769451 -2212.7726 0 669600 -2212.7726 -2212.7726 -0.031310267 -0.62225476 0.39055791 0.13776605 -2212.7726 0 669700 -2212.7726 -2212.7726 0.017400511 -0.13492068 -0.0030741651 0.19019638 -2212.7726 0 669724 -2212.7726 -2212.7726 0.0011945148 0.0053802745 0.0028506378 -0.0046473677 -2212.7726 0 Loop time of 1.60988 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 = -2212.67170586 -2212.77262205 -2212.77262205 Force two-norm initial, final = 20.013 1.98332e-05 Force max component initial, final = 19.1826 5.12197e-06 Final line search alpha, max atom move = 1 5.12197e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1139 | 1.1139 | 1.1139 | 0.0 | 69.19 Neigh | 0.2813 | 0.2813 | 0.2813 | 0.0 | 17.47 Comm | 0.065427 | 0.065427 | 0.065427 | 0.0 | 4.06 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.06 Other | | 0.1481 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 233 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669724 -2211.8342 -2211.8342 5212.8584 -1349.5244 329.58464 16658.515 -2211.8342 0 669800 -2211.9031 -2211.9031 615.59869 174.31019 1017.9343 654.55158 -2211.9031 0 669900 -2211.9043 -2211.9043 6.0658529 27.704416 -13.582918 4.0760604 -2211.9043 0 670000 -2211.9043 -2211.9043 -9.7441349 -29.204399 -11.098348 11.070343 -2211.9043 0 670100 -2211.9043 -2211.9043 -0.20422153 -2.2909338 -1.0990702 2.7773394 -2211.9043 0 670200 -2211.9043 -2211.9043 0.10872408 -1.0321935 2.695385 -1.3370192 -2211.9043 0 670300 -2211.9043 -2211.9043 0.25370504 -0.19146703 0.75409874 0.19848341 -2211.9043 0 670400 -2211.9043 -2211.9043 0.037786714 -0.0028525825 0.067179109 0.049033617 -2211.9043 0 670500 -2211.9043 -2211.9043 0.0013363432 0.015521799 -0.0034995447 -0.0080132243 -2211.9043 0 670600 -2211.9043 -2211.9043 3.8628955e-07 5.0210312e-06 -1.2353236e-07 -3.7386302e-06 -2211.9043 0 670700 -2211.9043 -2211.9043 -3.0408033e-08 -2.6040602e-08 -1.7878784e-08 -4.7304713e-08 -2211.9043 0 670713 -2211.9043 -2211.9043 -4.7826536e-08 -4.9354514e-08 -5.6486949e-08 -3.7638145e-08 -2211.9043 0 Loop time of 1.84506 on 1 procs for 989 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.83420187 -2211.90428117 -2211.90428117 Force two-norm initial, final = 16.5587 1.1718e-10 Force max component initial, final = 15.8579 5.37896e-11 Final line search alpha, max atom move = 1 5.37896e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3802 | 1.3802 | 1.3802 | 0.0 | 74.81 Neigh | 0.20999 | 0.20999 | 0.20999 | 0.0 | 11.38 Comm | 0.072543 | 0.072543 | 0.072543 | 0.0 | 3.93 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.07 Other | | 0.1808 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59665 ave 59665 max 59665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59665 Ave neighs/atom = 514.353 Neighbor list builds = 181 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 : 670713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670713 -2211.1682 -2211.1682 4145.0359 -1159.7155 271.04348 13323.78 -2211.1682 0 670800 -2211.2128 -2211.2128 -438.14192 -445.19173 -196.41618 -672.81784 -2211.2128 0 670900 -2211.2135 -2211.2135 -5.8788722 19.850044 -33.885202 -3.6014584 -2211.2135 0 671000 -2211.2135 -2211.2135 9.6471873 -4.0967331 28.363294 4.6750015 -2211.2135 0 671100 -2211.2135 -2211.2135 -0.054354998 0.50307487 0.35178527 -1.0179251 -2211.2135 0 671200 -2211.2135 -2211.2135 -0.64351894 -1.0800502 -1.4501814 0.59967477 -2211.2135 0 671300 -2211.2135 -2211.2135 -0.31516414 0.061386673 -0.35710169 -0.6497774 -2211.2135 0 671400 -2211.2135 -2211.2135 -0.31002421 -0.37800193 -0.12692948 -0.42514123 -2211.2135 0 671500 -2211.2135 -2211.2135 -0.0715821 -0.21929939 0.19503421 -0.19048112 -2211.2135 0 671600 -2211.2135 -2211.2135 0.015353004 0.055215114 -0.0078545034 -0.0013015972 -2211.2135 0 671646 -2211.2135 -2211.2135 -0.012901034 0.074685368 -0.041051345 -0.072337126 -2211.2135 0 Loop time of 1.7245 on 1 procs for 933 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.16824168 -2211.21353805 -2211.21353805 Force two-norm initial, final = 13.245 0.000113846 Force max component initial, final = 12.688 7.1145e-05 Final line search alpha, max atom move = 1 7.1145e-05 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2705 | 1.2705 | 1.2705 | 0.0 | 73.67 Neigh | 0.219 | 0.219 | 0.219 | 0.0 | 12.70 Comm | 0.068114 | 0.068114 | 0.068114 | 0.0 | 3.95 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.06 Other | | 0.1656 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59628 ave 59628 max 59628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59628 Ave neighs/atom = 514.034 Neighbor list builds = 189 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671646 -2210.6676 -2210.6676 3101.3934 -914.83951 226.51067 9992.5089 -2210.6676 0 671700 -2210.6927 -2210.6927 -1514.0273 -1542.4861 -1945.0257 -1054.5702 -2210.6927 0 671800 -2210.6936 -2210.6936 -269.01404 -264.5496 -67.908843 -474.58369 -2210.6936 0 671900 -2210.6937 -2210.6937 1.5453812 1.6687921 1.5346774 1.4326741 -2210.6937 0 672000 -2210.6937 -2210.6937 -0.13367006 -0.091483803 -0.3551437 0.045617321 -2210.6937 0 672100 -2210.6937 -2210.6937 0.00032339023 0.0065150757 -0.0035061671 -0.0020387379 -2210.6937 0 672200 -2210.6937 -2210.6937 -0.00086090218 -0.00036754003 -0.0013214383 -0.00089372818 -2210.6937 0 672269 -2210.6937 -2210.6937 2.8052549e-05 1.1689683e-05 3.3919315e-05 3.8548648e-05 -2210.6937 0 Loop time of 1.22011 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.6676365 -2210.69365977 -2210.69365977 Force two-norm initial, final = 9.93868 5.46499e-08 Force max component initial, final = 9.51854 3.67203e-08 Final line search alpha, max atom move = 1 3.67203e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84601 | 0.84601 | 0.84601 | 0.0 | 69.34 Neigh | 0.21267 | 0.21267 | 0.21267 | 0.0 | 17.43 Comm | 0.049894 | 0.049894 | 0.049894 | 0.0 | 4.09 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.06 Other | | 0.1106 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 188 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 : 672269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672269 -2210.3261 -2210.3261 2122.9579 -672.54367 201.39004 6840.0272 -2210.3261 0 672300 -2210.3375 -2210.3375 39.952431 219.00341 -127.48369 28.337582 -2210.3375 0 672400 -2210.3385 -2210.3385 -55.91597 -77.844391 -86.55051 -3.3530107 -2210.3385 0 672500 -2210.3385 -2210.3385 5.8759441 7.949738 2.4357146 7.2423796 -2210.3385 0 672600 -2210.3385 -2210.3385 -5.2407354 -8.5115751 -5.3893963 -1.8212349 -2210.3385 0 672700 -2210.3385 -2210.3385 -0.93988448 1.3668947 -3.9152628 -0.27128536 -2210.3385 0 672800 -2210.3385 -2210.3385 0.23282443 1.2172476 -0.0074458761 -0.51132838 -2210.3385 0 672900 -2210.3385 -2210.3385 0.012307906 -0.05761337 0.012117132 0.082419956 -2210.3385 0 672963 -2210.3385 -2210.3385 -0.011005024 -0.022362683 -0.078903285 0.068250896 -2210.3385 0 Loop time of 1.34079 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.32606683 -2210.33847038 -2210.33847038 Force two-norm initial, final = 6.80687 0.000112381 Force max component initial, final = 6.51707 7.51884e-05 Final line search alpha, max atom move = 1 7.51884e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96826 | 0.96826 | 0.96826 | 0.0 | 72.22 Neigh | 0.19088 | 0.19088 | 0.19088 | 0.0 | 14.24 Comm | 0.053365 | 0.053365 | 0.053365 | 0.0 | 3.98 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.06 Other | | 0.1273 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 168 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672963 -2210.1392 -2210.1392 1176.5633 -311.49729 89.146745 3752.0403 -2210.1392 0 673000 -2210.1429 -2210.1429 -85.243782 44.797508 -246.04344 -54.485414 -2210.1429 0 673100 -2210.1431 -2210.1431 -37.434266 0.48249138 -110.48128 -2.3040055 -2210.1431 0 673200 -2210.1431 -2210.1431 -0.8193068 4.1847425 -0.41249471 -6.2301682 -2210.1431 0 673300 -2210.1431 -2210.1431 0.029044746 0.25650876 -0.015504809 -0.15386971 -2210.1431 0 673400 -2210.1431 -2210.1431 0.046630798 -0.050216324 0.14456923 0.045539487 -2210.1431 0 673500 -2210.1431 -2210.1431 0.00059181364 0.0026706431 -0.0096241814 0.0087289792 -2210.1431 0 673600 -2210.1431 -2210.1431 2.6769851e-05 -1.5677754e-06 2.6098875e-05 5.5778455e-05 -2210.1431 0 673700 -2210.1431 -2210.1431 2.8049304e-06 3.3254183e-06 2.6766609e-06 2.412712e-06 -2210.1431 0 673705 -2210.1431 -2210.1431 7.0917053e-06 6.1363832e-06 6.5947898e-06 8.5439428e-06 -2210.1431 0 Loop time of 1.40554 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.13921147 -2210.14311927 -2210.14311927 Force two-norm initial, final = 3.7322 1.19008e-08 Force max component initial, final = 3.57545 8.14185e-09 Final line search alpha, max atom move = 1 8.14185e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0481 | 1.0481 | 1.0481 | 0.0 | 74.57 Neigh | 0.16329 | 0.16329 | 0.16329 | 0.0 | 11.62 Comm | 0.055126 | 0.055126 | 0.055126 | 0.0 | 3.92 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.06 Other | | 0.1379 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 132 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673705 -2210.1045 -2210.1045 245.72479 -1.3592117 5.6529179 732.88066 -2210.1045 0 673800 -2210.1049 -2210.1049 -7.6543098 -11.851943 -1.2109712 -9.9000151 -2210.1049 0 673900 -2210.1049 -2210.1049 0.98327691 0.73940919 1.3907101 0.81971143 -2210.1049 0 674000 -2210.1049 -2210.1049 -3.2879678 2.0924589 -1.1919099 -10.764452 -2210.1049 0 674100 -2210.1049 -2210.1049 0.09456112 0.1251581 0.04854533 0.10997993 -2210.1049 0 674200 -2210.1049 -2210.1049 -0.0076222174 -0.010144817 -0.037502185 0.024780351 -2210.1049 0 674300 -2210.1049 -2210.1049 -0.022688464 -0.024117062 -0.024338057 -0.019610272 -2210.1049 0 674314 -2210.1049 -2210.1049 -0.039799718 -0.058125263 0.00085748731 -0.06213138 -2210.1049 0 Loop time of 1.1242 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.1045293 -2210.10486111 -2210.10486111 Force two-norm initial, final = 0.758269 8.98991e-05 Force max component initial, final = 0.69845 5.92126e-05 Final line search alpha, max atom move = 1 5.92126e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83895 | 0.83895 | 0.83895 | 0.0 | 74.63 Neigh | 0.13082 | 0.13082 | 0.13082 | 0.0 | 11.64 Comm | 0.044071 | 0.044071 | 0.044071 | 0.0 | 3.92 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.03 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.07 Other | | 0.1093 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 674314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674314 -2210.2216 -2210.2216 -658.90408 215.71723 -19.274207 -2173.1553 -2210.2216 0 674400 -2210.2231 -2210.2231 -10.292167 -10.647323 -9.8983402 -10.330837 -2210.2231 0 674500 -2210.2231 -2210.2231 -2.0519761 -4.3295842 -4.1360165 2.3096724 -2210.2231 0 674600 -2210.2231 -2210.2231 3.6100541 23.93267 -6.6688053 -6.4337022 -2210.2231 0 674700 -2210.2231 -2210.2231 -0.11239041 -1.66267 1.020878 0.30462076 -2210.2231 0 674800 -2210.2231 -2210.2231 1.0879531 0.40037666 3.2749372 -0.41145448 -2210.2231 0 674900 -2210.2231 -2210.2231 0.47746116 0.54292479 0.20826414 0.68119456 -2210.2231 0 674934 -2210.2231 -2210.2231 0.27138217 0.62000811 -0.04426807 0.23840646 -2210.2231 0 Loop time of 1.17243 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.22160048 -2210.22309182 -2210.22309182 Force two-norm initial, final = 2.17151 0.000678058 Force max component initial, final = 2.0711 0.000590859 Final line search alpha, max atom move = 1 0.000590859 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83774 | 0.83774 | 0.83774 | 0.0 | 71.45 Neigh | 0.17771 | 0.17771 | 0.17771 | 0.0 | 15.16 Comm | 0.047431 | 0.047431 | 0.047431 | 0.0 | 4.05 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.06 Other | | 0.1087 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 162 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674934 -2210.4918 -2210.4918 -1544.3694 504.48701 -116.6771 -5020.9181 -2210.4918 0 675000 -2210.4989 -2210.4989 -16.799316 227.52601 -198.79148 -79.132476 -2210.4989 0 675100 -2210.499 -2210.499 -15.599064 -70.072198 52.031927 -28.756921 -2210.499 0 675200 -2210.499 -2210.499 2.111394 -6.2577045 7.4462821 5.1456046 -2210.499 0 675300 -2210.499 -2210.499 -0.65640718 -3.8177741 2.9343123 -1.0857597 -2210.499 0 675400 -2210.499 -2210.499 -0.33350679 0.97159152 -1.9171819 -0.054929941 -2210.499 0 675500 -2210.499 -2210.499 0.36814126 0.39304634 0.4166537 0.29472375 -2210.499 0 675600 -2210.499 -2210.499 -0.039171647 -0.087706789 0.012542776 -0.042350929 -2210.499 0 675669 -2210.499 -2210.499 0.0048041519 0.0016096477 0.009114343 0.0036884649 -2210.499 0 Loop time of 1.4565 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.49176256 -2210.49902855 -2210.49902855 Force two-norm initial, final = 4.99793 9.83224e-06 Force max component initial, final = 4.78488 8.68491e-06 Final line search alpha, max atom move = 1 8.68491e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0133 | 1.0133 | 1.0133 | 0.0 | 69.57 Neigh | 0.25129 | 0.25129 | 0.25129 | 0.0 | 17.25 Comm | 0.059141 | 0.059141 | 0.059141 | 0.0 | 4.06 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.06 Other | | 0.1318 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 224 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 : 675669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675669 -2210.9188 -2210.9188 -2410.1674 710.28217 -142.05691 -7798.7276 -2210.9188 0 675700 -2210.9351 -2210.9351 592.02207 655.90071 518.27813 601.88738 -2210.9351 0 675800 -2210.9363 -2210.9363 22.397155 39.179817 -11.605937 39.617584 -2210.9363 0 675900 -2210.9364 -2210.9364 -5.4753801 -3.4218845 -12.48105 -0.52320609 -2210.9364 0 676000 -2210.9364 -2210.9364 0.51009232 0.92352096 0.12856945 0.47818655 -2210.9364 0 676100 -2210.9364 -2210.9364 0.55021403 2.9998242 0.043601218 -1.3927833 -2210.9364 0 676200 -2210.9364 -2210.9364 0.1078934 0.26772742 -0.078812257 0.13476503 -2210.9364 0 676300 -2210.9364 -2210.9364 0.31144943 0.59015956 0.014556594 0.32963214 -2210.9364 0 676400 -2210.9364 -2210.9364 -0.36043418 -0.95384628 0.082333488 -0.20978973 -2210.9364 0 676500 -2210.9364 -2210.9364 0.0045365211 0.00046258899 0.0014411301 0.011705844 -2210.9364 0 676600 -2210.9364 -2210.9364 0.00015587678 -0.0017373322 0.0010241381 0.0011808244 -2210.9364 0 676700 -2210.9364 -2210.9364 -4.9144377e-06 -6.503831e-05 5.4626212e-05 -4.3312147e-06 -2210.9364 0 676756 -2210.9364 -2210.9364 2.0656178e-07 -9.8261862e-07 -3.7667028e-07 1.9789742e-06 -2210.9364 0 Loop time of 2.00344 on 1 procs for 1087 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.91875862 -2210.93639303 -2210.93639303 Force two-norm initial, final = 7.75302 4.76627e-09 Force max component initial, final = 7.43119 1.88571e-09 Final line search alpha, max atom move = 1 1.88571e-09 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5316 | 1.5316 | 1.5316 | 0.0 | 76.45 Neigh | 0.1945 | 0.1945 | 0.1945 | 0.0 | 9.71 Comm | 0.077138 | 0.077138 | 0.077138 | 0.0 | 3.85 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.02 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.06 Other | | 0.1986 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 166 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676756 -2211.5082 -2211.5082 -3298.4127 851.40922 -200.25571 -10546.392 -2211.5082 0 676800 -2211.539 -2211.539 -47.324858 -498.07774 355.84534 0.25782918 -2211.539 0 676900 -2211.5408 -2211.5408 -25.453921 90.985256 -43.259543 -124.08747 -2211.5408 0 677000 -2211.5409 -2211.5409 -19.973207 -22.87813 10.008548 -47.050039 -2211.5409 0 677100 -2211.5409 -2211.5409 -1.1414353 -1.6004683 -1.1272863 -0.69655128 -2211.5409 0 677200 -2211.5409 -2211.5409 -0.042696756 -2.7879508 0.94087023 1.7189903 -2211.5409 0 677300 -2211.5409 -2211.5409 -0.2048905 -0.26332552 -1.986711 1.6353651 -2211.5409 0 677367 -2211.5409 -2211.5409 -0.039122542 0.22983083 -0.34708504 -0.00011341496 -2211.5409 0 Loop time of 1.26909 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.50815463 -2211.54086937 -2211.54086937 Force two-norm initial, final = 10.4749 0.000404025 Force max component initial, final = 10.0474 0.000330585 Final line search alpha, max atom move = 1 0.000330585 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85056 | 0.85056 | 0.85056 | 0.0 | 67.02 Neigh | 0.25571 | 0.25571 | 0.25571 | 0.0 | 20.15 Comm | 0.051867 | 0.051867 | 0.051867 | 0.0 | 4.09 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.06 Other | | 0.1101 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 214 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677367 -2212.2669 -2212.2669 -4145.3551 1022.6472 -268.15178 -13190.561 -2212.2669 0 677400 -2212.3141 -2212.3141 -158.15932 -135.27421 -298.88317 -40.320578 -2212.3141 0 677500 -2212.3192 -2212.3192 -49.069264 26.722432 -78.741254 -95.188971 -2212.3192 0 677600 -2212.3192 -2212.3192 4.2800968 10.892631 -3.8101904 5.7578497 -2212.3192 0 677700 -2212.3192 -2212.3192 4.0647802 -2.7955219 8.3575388 6.6323239 -2212.3192 0 677800 -2212.3192 -2212.3192 0.45364708 1.8232652 0.51848402 -0.98080797 -2212.3192 0 677900 -2212.3192 -2212.3192 -0.61020515 0.35201832 -1.8096249 -0.37300888 -2212.3192 0 678000 -2212.3192 -2212.3192 0.066785649 0.33728282 -0.15863367 0.021707795 -2212.3192 0 678100 -2212.3192 -2212.3192 0.11194854 0.14812366 0.10883629 0.078885663 -2212.3192 0 678200 -2212.3192 -2212.3192 -0.0079802071 -0.012631738 -0.024656296 0.013347412 -2212.3192 0 678220 -2212.3192 -2212.3192 -0.0031708544 -0.00065109597 -0.0051503053 -0.0037111619 -2212.3192 0 Loop time of 1.66698 on 1 procs for 853 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.26693628 -2212.31923758 -2212.31923758 Force two-norm initial, final = 13.102 6.10404e-06 Force max component initial, final = 12.5632 4.90389e-06 Final line search alpha, max atom move = 1 4.90389e-06 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2011 | 1.2011 | 1.2011 | 0.0 | 72.05 Neigh | 0.24397 | 0.24397 | 0.24397 | 0.0 | 14.64 Comm | 0.066262 | 0.066262 | 0.066262 | 0.0 | 3.97 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.06 Other | | 0.1545 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 Neighbor list builds = 202 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678220 -2213.2016 -2213.2016 -5058.1842 1031.8555 -376.2841 -15830.124 -2213.2016 0 678300 -2213.2772 -2213.2772 221.55325 -2216.5163 1056.6033 1824.5727 -2213.2772 0 678400 -2213.2782 -2213.2782 -90.423853 20.372664 -85.757622 -205.8866 -2213.2782 0 678500 -2213.2782 -2213.2782 -13.356192 2.009123 -3.0853003 -38.992398 -2213.2782 0 678600 -2213.2782 -2213.2782 2.5573171 17.683499 23.986369 -33.997917 -2213.2782 0 678700 -2213.2782 -2213.2782 -0.1837466 -0.37928404 -0.04261852 -0.12933726 -2213.2782 0 678800 -2213.2782 -2213.2782 -0.036142259 -0.058527013 -0.018866503 -0.03103326 -2213.2782 0 678900 -2213.2782 -2213.2782 -0.0025704187 -0.0054741328 -0.0034678382 0.0012307149 -2213.2782 0 679000 -2213.2782 -2213.2782 -0.0015513818 -0.0025999178 -0.00034216063 -0.0017120671 -2213.2782 0 679100 -2213.2782 -2213.2782 -4.2933825e-07 4.4186198e-06 -3.508805e-06 -2.1978295e-06 -2213.2782 0 679180 -2213.2782 -2213.2782 8.2144522e-09 -9.9560821e-08 -4.7295304e-08 1.7149948e-07 -2213.2782 0 Loop time of 1.8614 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.20164304 -2213.27820629 -2213.27820629 Force two-norm initial, final = 15.712 2.27116e-10 Force max component initial, final = 15.0722 1.63289e-10 Final line search alpha, max atom move = 1 1.63289e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3281 | 1.3281 | 1.3281 | 0.0 | 71.35 Neigh | 0.28684 | 0.28684 | 0.28684 | 0.0 | 15.41 Comm | 0.073974 | 0.073974 | 0.073974 | 0.0 | 3.97 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.06 Other | | 0.1711 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59710 ave 59710 max 59710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59710 Ave neighs/atom = 514.741 Neighbor list builds = 252 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679180 -2214.3173 -2214.3173 -5843.247 1009.6365 -321.74391 -18217.634 -2214.3173 0 679200 -2214.4054 -2214.4054 899.74492 1524.9377 -618.92206 1793.2191 -2214.4054 0 679300 -2214.421 -2214.421 15.964459 260.87933 -61.655538 -151.33041 -2214.421 0 679400 -2214.4214 -2214.4214 1.1201974 9.959844 -2.3216714 -4.2775805 -2214.4214 0 679500 -2214.4214 -2214.4214 -7.6784661 -11.356814 -7.938653 -3.7399312 -2214.4214 0 679600 -2214.4215 -2214.4215 -3.8819901 2.3850472 -8.4587671 -5.5722503 -2214.4215 0 679700 -2214.4215 -2214.4215 -0.004788708 -2.1601367 0.51577852 1.6299921 -2214.4215 0 679800 -2214.4215 -2214.4215 0.69083314 2.0107103 0.68792753 -0.62613837 -2214.4215 0 679900 -2214.4215 -2214.4215 -0.11892349 -0.018519846 -0.32775081 -0.010499821 -2214.4215 0 680000 -2214.4215 -2214.4215 0.011852703 -0.011448158 -0.055288366 0.10229463 -2214.4215 0 680100 -2214.4215 -2214.4215 -0.04018328 -0.11388959 -0.03108283 0.024422577 -2214.4215 0 680156 -2214.4215 -2214.4215 -0.022509763 -0.090854175 -0.018830684 0.042155569 -2214.4215 0 Loop time of 1.80542 on 1 procs for 976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.31734355 -2214.42145516 -2214.42145516 Force two-norm initial, final = 18.0787 0.000100476 Force max component initial, final = 17.3385 8.64246e-05 Final line search alpha, max atom move = 1 8.64246e-05 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3342 | 1.3342 | 1.3342 | 0.0 | 73.90 Neigh | 0.23013 | 0.23013 | 0.23013 | 0.0 | 12.75 Comm | 0.070736 | 0.070736 | 0.070736 | 0.0 | 3.92 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.06 Other | | 0.169 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 204 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680156 -2215.612 -2215.612 -6654.9542 814.32882 -337.32418 -20441.867 -2215.612 0 680200 -2215.7387 -2215.7387 1231.869 1909.0447 210.01558 1576.5467 -2215.7387 0 680300 -2215.7451 -2215.7451 44.598965 151.09766 73.511953 -90.81272 -2215.7451 0 680400 -2215.7455 -2215.7455 1.5982904 -1.6394566 -4.029958 10.464286 -2215.7455 0 680500 -2215.7455 -2215.7455 -13.891461 -1.6420213 -39.08872 -0.94364193 -2215.7455 0 680600 -2215.7455 -2215.7455 3.8003931 -3.0842815 4.7674645 9.7179965 -2215.7455 0 680700 -2215.7455 -2215.7455 0.21704064 -0.92787078 1.7091462 -0.1301535 -2215.7455 0 680800 -2215.7455 -2215.7455 -0.27701458 -1.1782053 1.1604017 -0.81324008 -2215.7455 0 680900 -2215.7455 -2215.7455 0.0037453039 -0.0067574038 -0.0046708037 0.022664119 -2215.7455 0 680950 -2215.7455 -2215.7455 0.0010142769 0.00092314641 0.00059180355 0.0015278808 -2215.7455 0 Loop time of 1.69837 on 1 procs for 794 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.61203143 -2215.74553916 -2215.74553916 Force two-norm initial, final = 20.276 1.79519e-06 Force max component initial, final = 19.4464 1.45351e-06 Final line search alpha, max atom move = 1 1.45351e-06 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1538 | 1.1538 | 1.1538 | 0.0 | 67.94 Neigh | 0.32281 | 0.32281 | 0.32281 | 0.0 | 19.01 Comm | 0.069042 | 0.069042 | 0.069042 | 0.0 | 4.07 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.06 Other | | 0.1516 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59766 ave 59766 max 59766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59766 Ave neighs/atom = 515.224 Neighbor list builds = 262 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680950 -2217.0684 -2217.0684 -7347.105 515.07886 -314.21795 -22242.176 -2217.0684 0 681000 -2217.2194 -2217.2194 -178.16232 -1282.4945 573.54083 174.46674 -2217.2194 0 681100 -2217.2286 -2217.2286 34.059357 -15.927635 49.18942 68.916286 -2217.2286 0 681200 -2217.2287 -2217.2287 -21.848944 55.30784 -68.712248 -52.142424 -2217.2287 0 681300 -2217.2287 -2217.2287 37.526925 88.93446 72.107618 -48.461304 -2217.2287 0 681400 -2217.2287 -2217.2287 -0.39922879 -1.3980503 -0.07204826 0.27241214 -2217.2287 0 681489 -2217.2287 -2217.2287 0.10079827 0.1286175 0.049536139 0.12424116 -2217.2287 0 Loop time of 1.23338 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.06835344 -2217.22873509 -2217.22873509 Force two-norm initial, final = 22.0539 0.000200626 Force max component initial, final = 21.1482 0.000122212 Final line search alpha, max atom move = 1 0.000122212 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75414 | 0.75414 | 0.75414 | 0.0 | 61.14 Neigh | 0.32881 | 0.32881 | 0.32881 | 0.0 | 26.66 Comm | 0.052101 | 0.052101 | 0.052101 | 0.0 | 4.22 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.05 Other | | 0.09755 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59814 ave 59814 max 59814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59814 Ave neighs/atom = 515.638 Neighbor list builds = 278 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681489 -2218.6429 -2218.6429 -7683.4402 22.316158 -90.387016 -22982.25 -2218.6429 0 681500 -2218.7826 -2218.7826 -2463.8817 -5709.6953 -1346.8967 -335.05312 -2218.7826 0 681600 -2218.8168 -2218.8168 -77.760849 -57.689927 71.116924 -246.70954 -2218.8168 0 681700 -2218.819 -2218.819 -99.685922 204.02738 -163.64629 -339.43886 -2218.819 0 681800 -2218.8191 -2218.8191 -8.6569179 -6.6186864 -2.9758224 -16.376245 -2218.8191 0 681900 -2218.8191 -2218.8191 0.3846308 -0.029414897 2.3995178 -1.2162105 -2218.8191 0 682000 -2218.8191 -2218.8191 -0.75953261 -1.7225451 -1.1188506 0.5627978 -2218.8191 0 682100 -2218.8191 -2218.8191 -0.36102689 -0.29864732 -0.092464525 -0.69196883 -2218.8191 0 682200 -2218.8191 -2218.8191 -0.27423558 0.18968356 0.49029723 -1.5026875 -2218.8191 0 682300 -2218.8191 -2218.8191 -0.0081247715 -0.094393801 -0.022884012 0.092903499 -2218.8191 0 682400 -2218.8191 -2218.8191 0.21578671 0.33177532 0.17840187 0.13718295 -2218.8191 0 682500 -2218.8191 -2218.8191 -0.03887309 -0.04902151 -0.017521482 -0.050076277 -2218.8191 0 682505 -2218.8191 -2218.8191 0.13872512 0.12190975 0.130782 0.16348362 -2218.8191 0 Loop time of 1.92714 on 1 procs for 1016 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.64285539 -2218.8190635 -2218.8190635 Force two-norm initial, final = 22.8049 0.000233629 Force max component initial, final = 21.8398 0.000155366 Final line search alpha, max atom move = 1 0.000155366 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4445 | 1.4445 | 1.4445 | 0.0 | 74.96 Neigh | 0.22026 | 0.22026 | 0.22026 | 0.0 | 11.43 Comm | 0.075085 | 0.075085 | 0.075085 | 0.0 | 3.90 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.06 Other | | 0.1858 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 190 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682505 -2220.2456 -2220.2456 -7647.276 -706.36739 314.30154 -22549.762 -2220.2456 0 682600 -2220.4175 -2220.4175 -906.7997 -1352.7746 -698.70215 -668.92239 -2220.4175 0 682700 -2220.4178 -2220.4178 -118.96065 66.421247 -100.22837 -323.07483 -2220.4178 0 682800 -2220.4178 -2220.4178 -6.1794686 1.2849145 -16.439381 -3.3839392 -2220.4178 0 682900 -2220.4179 -2220.4179 -0.17009054 -2.4388282 1.3008722 0.62768437 -2220.4179 0 683000 -2220.4179 -2220.4179 -0.7648106 -0.35512877 -0.4254903 -1.5138127 -2220.4179 0 683100 -2220.4179 -2220.4179 -0.00051351965 -0.00055842773 0.0021504321 -0.0031325633 -2220.4179 0 683200 -2220.4179 -2220.4179 -1.1106367e-06 -4.2882904e-06 -5.5465976e-06 6.5029778e-06 -2220.4179 0 683269 -2220.4179 -2220.4179 7.3230085e-06 4.1094794e-06 1.1637053e-06 1.6695841e-05 -2220.4179 0 Loop time of 1.44513 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.24556879 -2220.41785771 -2220.41785771 Force two-norm initial, final = 22.4024 1.65156e-08 Force max component initial, final = 21.4169 1.58584e-08 Final line search alpha, max atom move = 1 1.58584e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0464 | 1.0464 | 1.0464 | 0.0 | 72.41 Neigh | 0.20855 | 0.20855 | 0.20855 | 0.0 | 14.43 Comm | 0.05761 | 0.05761 | 0.05761 | 0.0 | 3.99 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.06 Other | | 0.1316 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59850 ave 59850 max 59850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59850 Ave neighs/atom = 515.948 Neighbor list builds = 182 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683269 -2221.7296 -2221.7296 -7025.0241 -1708.0076 815.26077 -20182.326 -2221.7296 0 683300 -2221.8562 -2221.8562 1859.4693 1735.7527 -565.35972 4408.0149 -2221.8562 0 683400 -2221.868 -2221.868 -220.46429 -193.00178 -30.509589 -437.88151 -2221.868 0 683500 -2221.8684 -2221.8684 11.942699 -12.710613 34.02036 14.51835 -2221.8684 0 683600 -2221.8685 -2221.8685 -12.716313 33.730385 -61.376679 -10.502646 -2221.8685 0 683700 -2221.8685 -2221.8685 0.42649848 5.4681692 -1.9546097 -2.2340641 -2221.8685 0 683800 -2221.8685 -2221.8685 -1.2804772 -0.56596726 -1.6541093 -1.6213549 -2221.8685 0 683900 -2221.8685 -2221.8685 -0.12645907 -0.39756342 -0.051342319 0.069528517 -2221.8685 0 684000 -2221.8685 -2221.8685 0.18841522 0.61962101 -0.30542118 0.25104581 -2221.8685 0 684100 -2221.8685 -2221.8685 -0.14547327 -0.22530926 -0.22463488 0.013524321 -2221.8685 0 684200 -2221.8685 -2221.8685 0.00087250882 -0.0087942972 0.016246085 -0.0048342611 -2221.8685 0 684300 -2221.8685 -2221.8685 0.0008650619 0.00056717348 0.00099097628 0.001037036 -2221.8685 0 684383 -2221.8685 -2221.8685 -2.2677528e-07 -5.8956696e-06 9.1147216e-06 -3.8993779e-06 -2221.8685 0 Loop time of 2.08273 on 1 procs for 1114 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.72959508 -2221.86847912 -2221.86847912 Force two-norm initial, final = 20.1361 1.13876e-08 Force max component initial, final = 19.1581 8.64814e-09 Final line search alpha, max atom move = 1 8.64814e-09 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5375 | 1.5375 | 1.5375 | 0.0 | 73.82 Neigh | 0.26635 | 0.26635 | 0.26635 | 0.0 | 12.79 Comm | 0.081587 | 0.081587 | 0.081587 | 0.0 | 3.92 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0013852 | 0.0013852 | 0.0013852 | 0.0 | 0.07 Other | | 0.1956 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59907 ave 59907 max 59907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59907 Ave neighs/atom = 516.44 Neighbor list builds = 231 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 : 684383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684383 -2222.8908 -2222.8908 -5416.7386 -2649.4141 1724.7036 -15325.505 -2222.8908 0 684400 -2222.9592 -2222.9592 -369.23786 -226.85133 -923.63926 42.777014 -2222.9592 0 684500 -2222.971 -2222.971 154.09431 349.06512 139.99793 -26.78012 -2222.971 0 684600 -2222.9712 -2222.9712 8.2398566 10.600662 9.5310629 4.5878444 -2222.9712 0 684700 -2222.9712 -2222.9712 15.454576 10.247041 13.7292 22.387487 -2222.9712 0 684800 -2222.9712 -2222.9712 9.900434 0.44392198 19.757882 9.4994984 -2222.9712 0 684900 -2222.9712 -2222.9712 -1.0254531 -2.9612642 0.39788005 -0.51297504 -2222.9712 0 685000 -2222.9712 -2222.9712 0.09574647 0.21492701 -0.075015869 0.14732827 -2222.9712 0 685061 -2222.9712 -2222.9712 0.16259705 0.19668839 0.27745094 0.013651834 -2222.9712 0 Loop time of 1.40855 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.89083886 -2222.97119384 -2222.97119384 Force two-norm initial, final = 15.539 0.000332285 Force max component initial, final = 14.541 0.000263143 Final line search alpha, max atom move = 1 0.000263143 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95061 | 0.95061 | 0.95061 | 0.0 | 67.49 Neigh | 0.2774 | 0.2774 | 0.2774 | 0.0 | 19.69 Comm | 0.057316 | 0.057316 | 0.057316 | 0.0 | 4.07 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.06 Other | | 0.1222 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59955 ave 59955 max 59955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59955 Ave neighs/atom = 516.853 Neighbor list builds = 243 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685061 -2223.5267 -2223.5267 -2919.358 -3505.5541 2779.2251 -8031.7451 -2223.5267 0 685100 -2223.5483 -2223.5483 -93.662446 -232.28909 -1.0300502 -47.668202 -2223.5483 0 685200 -2223.5501 -2223.5501 36.039056 75.384512 -9.6742794 42.406936 -2223.5501 0 685300 -2223.5502 -2223.5502 -8.5794286 -4.8131518 -7.5483303 -13.376804 -2223.5502 0 685400 -2223.5502 -2223.5502 0.33395513 0.46314608 0.93322749 -0.39450819 -2223.5502 0 685423 -2223.5502 -2223.5502 0.052224988 -0.16987598 0.29287748 0.033673465 -2223.5502 0 Loop time of 0.789447 on 1 procs for 362 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 = -2223.52670949 -2223.55017298 -2223.55017298 Force two-norm initial, final = 9.07868 0.000436764 Force max component initial, final = 7.61801 0.000277709 Final line search alpha, max atom move = 1 0.000277709 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47457 | 0.47457 | 0.47457 | 0.0 | 60.11 Neigh | 0.22188 | 0.22188 | 0.22188 | 0.0 | 28.11 Comm | 0.033934 | 0.033934 | 0.033934 | 0.0 | 4.30 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.05 Other | | 0.0586 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59990 ave 59990 max 59990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59990 Ave neighs/atom = 517.155 Neighbor list builds = 206 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 : 685423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685423 -2223.5437 -2223.5437 -140.18582 -4225.4595 3725.8785 79.02353 -2223.5437 0 685500 -2223.5459 -2223.5459 82.264227 30.963448 37.486323 178.34291 -2223.5459 0 685600 -2223.546 -2223.546 8.2013125 33.114722 -36.276934 27.766149 -2223.546 0 685700 -2223.546 -2223.546 10.627396 7.8609892 27.093946 -3.0727488 -2223.546 0 685800 -2223.546 -2223.546 4.9806995 5.070041 5.3184821 4.5535753 -2223.546 0 685900 -2223.546 -2223.546 0.52784626 1.7372237 -1.2516559 1.0979709 -2223.546 0 686000 -2223.546 -2223.546 -0.44592632 -0.55581441 -0.40871641 -0.37324814 -2223.546 0 686100 -2223.546 -2223.546 -0.44649308 -0.54228547 -1.0340973 0.23690349 -2223.546 0 686200 -2223.546 -2223.546 0.19530024 0.16481036 0.13370968 0.28738069 -2223.546 0 686221 -2223.546 -2223.546 -0.10834908 0.09990542 -0.70874852 0.28379586 -2223.546 0 Loop time of 1.59494 on 1 procs for 798 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.54369689 -2223.54598493 -2223.54598493 Force two-norm initial, final = 5.38944 0.000761785 Force max component initial, final = 4.00711 0.000672013 Final line search alpha, max atom move = 1 0.000672013 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1227 | 1.1227 | 1.1227 | 0.0 | 70.39 Neigh | 0.26291 | 0.26291 | 0.26291 | 0.0 | 16.48 Comm | 0.064212 | 0.064212 | 0.064212 | 0.0 | 4.03 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.06 Other | | 0.144 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59974 ave 59974 max 59974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59974 Ave neighs/atom = 517.017 Neighbor list builds = 226 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 : 686221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686221 -2223.0302 -2223.0302 2598.8045 -4277.2233 4395.7784 7677.8585 -2223.0302 0 686300 -2223.0494 -2223.0494 -197.15245 -147.0249 -233.35579 -211.07664 -2223.0494 0 686400 -2223.0496 -2223.0496 46.981546 22.885004 82.800062 35.259573 -2223.0496 0 686500 -2223.0496 -2223.0496 12.785815 2.3761105 34.296373 1.6849604 -2223.0496 0 686600 -2223.0496 -2223.0496 -1.2744643 -1.1570792 -3.2976554 0.63134172 -2223.0496 0 686700 -2223.0496 -2223.0496 0.41194612 0.57066253 0.36832305 0.29685278 -2223.0496 0 686800 -2223.0496 -2223.0496 -0.11099744 -0.14976968 -0.10485163 -0.078371025 -2223.0496 0 686827 -2223.0496 -2223.0496 0.2649536 0.17798605 0.27082972 0.34604504 -2223.0496 0 Loop time of 1.19424 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 = -2223.03016456 -2223.04963615 -2223.04963615 Force two-norm initial, final = 9.62061 0.000458074 Force max component initial, final = 7.28104 0.000328144 Final line search alpha, max atom move = 1 0.000328144 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83534 | 0.83534 | 0.83534 | 0.0 | 69.95 Neigh | 0.20399 | 0.20399 | 0.20399 | 0.0 | 17.08 Comm | 0.047444 | 0.047444 | 0.047444 | 0.0 | 3.97 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.06 Other | | 0.1066 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59966 ave 59966 max 59966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59966 Ave neighs/atom = 516.948 Neighbor list builds = 172 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686827 -2222.195 -2222.195 4409.2698 -4041.7193 4552.1031 12717.425 -2222.195 0 686900 -2222.2421 -2222.2421 -39.04663 -985.07406 -236.0339 1103.9681 -2222.2421 0 687000 -2222.2426 -2222.2426 -0.93460049 45.844855 -31.304217 -17.34444 -2222.2426 0 687100 -2222.2426 -2222.2426 -1.67395 -7.9551862 2.5945812 0.33875509 -2222.2426 0 687200 -2222.2426 -2222.2426 -1.3520466 -2.0673491 -1.7869652 -0.20182541 -2222.2426 0 687300 -2222.2426 -2222.2426 -0.59391425 -0.3305752 -0.21390531 -1.2372622 -2222.2426 0 687400 -2222.2426 -2222.2426 -0.80818744 0.40997353 -1.5474445 -1.2870914 -2222.2426 0 687500 -2222.2426 -2222.2426 0.030875996 0.097105286 0.040579593 -0.04505689 -2222.2426 0 687600 -2222.2426 -2222.2426 3.6383285e-05 6.7909864e-07 0.00016511484 -5.6644085e-05 -2222.2426 0 687700 -2222.2426 -2222.2426 -4.5205857e-07 4.1607804e-06 -3.8916214e-05 3.3399257e-05 -2222.2426 0 687770 -2222.2426 -2222.2426 -1.1338768e-07 -1.566537e-07 -6.2458379e-07 4.4107445e-07 -2222.2426 0 Loop time of 1.76343 on 1 procs for 943 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.19502234 -2222.24263437 -2222.24263437 Force two-norm initial, final = 13.9137 7.5422e-10 Force max component initial, final = 12.0619 5.92456e-10 Final line search alpha, max atom move = 1 5.92456e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3115 | 1.3115 | 1.3115 | 0.0 | 74.37 Neigh | 0.21423 | 0.21423 | 0.21423 | 0.0 | 12.15 Comm | 0.068671 | 0.068671 | 0.068671 | 0.0 | 3.89 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.06 Other | | 0.1678 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59958 ave 59958 max 59958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59958 Ave neighs/atom = 516.879 Neighbor list builds = 182 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687770 -2221.2438 -2221.2438 5260.3625 -3590.3647 4279.532 15091.92 -2221.2438 0 687800 -2221.3033 -2221.3033 533.23897 587.79568 795.65083 216.2704 -2221.3033 0 687900 -2221.3077 -2221.3077 18.94375 22.843464 4.7864163 29.201369 -2221.3077 0 688000 -2221.3078 -2221.3078 12.241969 -4.7016673 53.768101 -12.340528 -2221.3078 0 688100 -2221.3078 -2221.3078 12.109827 11.957794 26.376316 -2.0046283 -2221.3078 0 688200 -2221.3078 -2221.3078 -7.7908973 -0.58511666 -7.479571 -15.308004 -2221.3078 0 688300 -2221.3078 -2221.3078 0.019423976 -0.032989961 0.068831911 0.022429978 -2221.3078 0 688400 -2221.3078 -2221.3078 -0.11708149 -0.095162755 -0.11840498 -0.13767673 -2221.3078 0 688500 -2221.3078 -2221.3078 9.1930747e-05 -0.00078143976 0.00071582956 0.00034140244 -2221.3078 0 688600 -2221.3078 -2221.3078 -7.296854e-07 -1.0108737e-06 -6.4661256e-07 -5.3156992e-07 -2221.3078 0 688700 -2221.3078 -2221.3078 -4.700796e-07 -3.2842743e-07 -5.3606228e-07 -5.457491e-07 -2221.3078 0 688756 -2221.3078 -2221.3078 -2.3811735e-07 -2.2364768e-07 -1.9699863e-07 -2.9370575e-07 -2221.3078 0 Loop time of 1.9342 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.24384634 -2221.30781326 -2221.30781326 Force two-norm initial, final = 15.9107 5.33126e-10 Force max component initial, final = 14.3175 2.78617e-10 Final line search alpha, max atom move = 1 2.78617e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4092 | 1.4092 | 1.4092 | 0.0 | 72.86 Neigh | 0.26399 | 0.26399 | 0.26399 | 0.0 | 13.65 Comm | 0.075955 | 0.075955 | 0.075955 | 0.0 | 3.93 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.02 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.06 Other | | 0.1836 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 219 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 : 688756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688756 -2220.3208 -2220.3208 5183.5141 -3136.1859 3788.9881 14897.74 -2220.3208 0 688800 -2220.3801 -2220.3801 89.643338 -800.49662 164.06627 905.36036 -2220.3801 0 688900 -2220.3832 -2220.3832 22.292531 5.3986363 -11.223506 72.702462 -2220.3832 0 689000 -2220.3832 -2220.3832 -3.6821193 -3.6931396 1.5151158 -8.8683342 -2220.3832 0 689100 -2220.3832 -2220.3832 1.6928546 6.2877059 2.3655783 -3.5747205 -2220.3832 0 689200 -2220.3832 -2220.3832 -1.2090437 -0.59759653 -1.0887231 -1.9408115 -2220.3832 0 689300 -2220.3832 -2220.3832 -0.31345199 -0.91104787 -1.1522415 1.1229334 -2220.3832 0 689400 -2220.3832 -2220.3832 -0.18355081 -0.058200074 -0.10792662 -0.38452575 -2220.3832 0 689487 -2220.3832 -2220.3832 -0.00063435462 -0.00042646249 -0.0023816648 0.00090506344 -2220.3832 0 Loop time of 1.42206 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.3208268 -2220.38324021 -2220.38324021 Force two-norm initial, final = 15.5364 1.65793e-05 Force max component initial, final = 14.1375 3.19299e-06 Final line search alpha, max atom move = 1 3.19299e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0026 | 1.0026 | 1.0026 | 0.0 | 70.50 Neigh | 0.23426 | 0.23426 | 0.23426 | 0.0 | 16.47 Comm | 0.056706 | 0.056706 | 0.056706 | 0.0 | 3.99 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.06 Other | | 0.1274 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59902 ave 59902 max 59902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59902 Ave neighs/atom = 516.397 Neighbor list builds = 190 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689487 -2219.5054 -2219.5054 4668.5906 -2571.7909 3130.8135 13446.749 -2219.5054 0 689500 -2219.5463 -2219.5463 1191.4701 1901.7757 1712.2606 -39.626064 -2219.5463 0 689600 -2219.5552 -2219.5552 29.608778 142.60513 8.1548968 -61.933696 -2219.5552 0 689700 -2219.5558 -2219.5558 1.1357832 1.6758427 -8.3275227 10.05903 -2219.5558 0 689800 -2219.5559 -2219.5559 -0.27190475 0.32271831 -0.41917225 -0.7192603 -2219.5559 0 689900 -2219.5559 -2219.5559 -1.6233273 -2.5166065 0.25025219 -2.6036277 -2219.5559 0 690000 -2219.5559 -2219.5559 -0.18626019 -0.33021023 -0.10941738 -0.11915294 -2219.5559 0 690100 -2219.5559 -2219.5559 -0.0042545815 -0.0087858851 -0.014717114 0.010739255 -2219.5559 0 690200 -2219.5559 -2219.5559 -0.00012939403 -0.0007265541 0.00051178126 -0.00017340924 -2219.5559 0 690277 -2219.5559 -2219.5559 1.1030339e-07 -5.583552e-07 1.3530795e-07 7.5395741e-07 -2219.5559 0 Loop time of 1.55366 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.50540119 -2219.5558517 -2219.5558517 Force two-norm initial, final = 13.9103 9.24369e-10 Force max component initial, final = 12.7643 7.15669e-10 Final line search alpha, max atom move = 1 7.15669e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1307 | 1.1307 | 1.1307 | 0.0 | 72.78 Neigh | 0.21378 | 0.21378 | 0.21378 | 0.0 | 13.76 Comm | 0.061098 | 0.061098 | 0.061098 | 0.0 | 3.93 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.06 Other | | 0.1469 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59898 ave 59898 max 59898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59898 Ave neighs/atom = 516.362 Neighbor list builds = 189 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690277 -2218.8403 -2218.8403 3870.9428 -1994.1941 2466.0952 11140.927 -2218.8403 0 690300 -2218.8714 -2218.8714 355.97119 511.27633 358.43816 198.19907 -2218.8714 0 690400 -2218.8748 -2218.8748 -20.082062 -0.50189873 -37.751618 -21.992669 -2218.8748 0 690500 -2218.8749 -2218.8749 -15.099209 -23.00563 -12.020437 -10.271559 -2218.8749 0 690600 -2218.8749 -2218.8749 -0.62034204 -0.32582508 -1.3190446 -0.21615645 -2218.8749 0 690700 -2218.8749 -2218.8749 0.74923007 1.4933161 1.4673306 -0.71295651 -2218.8749 0 690800 -2218.8749 -2218.8749 0.18059767 -0.75533737 1.6863927 -0.38926228 -2218.8749 0 690900 -2218.8749 -2218.8749 -0.055481725 -0.20162981 -0.030278341 0.065462975 -2218.8749 0 691000 -2218.8749 -2218.8749 0.0046252689 0.011175519 0.022716287 -0.020015999 -2218.8749 0 691100 -2218.8749 -2218.8749 0.00039617236 0.00038429489 0.00033766294 0.00046655925 -2218.8749 0 691200 -2218.8749 -2218.8749 1.3274395e-06 2.2150272e-06 4.5577854e-07 1.3115127e-06 -2218.8749 0 Loop time of 1.73406 on 1 procs for 923 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.84033286 -2218.87490694 -2218.87490694 Force two-norm initial, final = 11.4717 2.49444e-09 Force max component initial, final = 10.5785 2.1038e-09 Final line search alpha, max atom move = 1 2.1038e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2963 | 1.2963 | 1.2963 | 0.0 | 74.75 Neigh | 0.20146 | 0.20146 | 0.20146 | 0.0 | 11.62 Comm | 0.067516 | 0.067516 | 0.067516 | 0.0 | 3.89 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.06 Other | | 0.1675 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59851 ave 59851 max 59851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59851 Ave neighs/atom = 515.957 Neighbor list builds = 168 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691200 -2218.3457 -2218.3457 2911.7656 -1453.233 1818.4374 8370.0923 -2218.3457 0 691300 -2218.3649 -2218.3649 -16.049228 -144.36707 146.42316 -50.203779 -2218.3649 0 691400 -2218.3653 -2218.3653 -9.7031532 -22.28758 3.5839318 -10.405812 -2218.3653 0 691500 -2218.3653 -2218.3653 -2.8801355 -15.50906 -3.0902485 9.9589023 -2218.3653 0 691600 -2218.3653 -2218.3653 -0.53407306 -0.77712408 -0.91361126 0.08851615 -2218.3653 0 691700 -2218.3653 -2218.3653 -0.042733473 0.077727422 -0.060810401 -0.14511744 -2218.3653 0 691800 -2218.3653 -2218.3653 -0.080289332 -0.13639641 -0.06730283 -0.037168753 -2218.3653 0 691846 -2218.3653 -2218.3653 0.0052670589 0.0084377877 0.026692546 -0.019329157 -2218.3653 0 Loop time of 1.2521 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.34566742 -2218.36532057 -2218.36532057 Force two-norm initial, final = 8.6017 4.32035e-05 Force max component initial, final = 7.94936 2.53548e-05 Final line search alpha, max atom move = 1 2.53548e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92555 | 0.92555 | 0.92555 | 0.0 | 73.92 Neigh | 0.15536 | 0.15536 | 0.15536 | 0.0 | 12.41 Comm | 0.048995 | 0.048995 | 0.048995 | 0.0 | 3.91 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.07 Other | | 0.1212 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59807 ave 59807 max 59807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59807 Ave neighs/atom = 515.578 Neighbor list builds = 130 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691846 -2218.0315 -2218.0315 1847.9721 -911.53956 1129.6296 5325.8262 -2218.0315 0 691900 -2218.0393 -2218.0393 36.467494 65.365116 -33.371422 77.408788 -2218.0393 0 692000 -2218.0397 -2218.0397 -4.1836345 -5.7012739 -4.0021637 -2.8474658 -2218.0397 0 692100 -2218.0397 -2218.0397 0.75866409 2.4776167 3.3200987 -3.5217232 -2218.0397 0 692200 -2218.0397 -2218.0397 -0.51412367 -0.41688789 -0.24862465 -0.87685846 -2218.0397 0 692300 -2218.0397 -2218.0397 0.44597536 0.76139991 0.49892168 0.077604493 -2218.0397 0 692393 -2218.0397 -2218.0397 0.92650439 1.1913103 0.89782044 0.69038239 -2218.0397 0 Loop time of 1.13809 on 1 procs for 547 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 = -2218.03147249 -2218.0396745 -2218.0396745 Force two-norm initial, final = 5.46959 0.00157785 Force max component initial, final = 5.05903 0.00113179 Final line search alpha, max atom move = 1 0.00113179 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77424 | 0.77424 | 0.77424 | 0.0 | 68.03 Neigh | 0.2156 | 0.2156 | 0.2156 | 0.0 | 18.94 Comm | 0.046608 | 0.046608 | 0.046608 | 0.0 | 4.10 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.06 Other | | 0.1009 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 191 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692393 -2217.9008 -2217.9008 761.47769 -405.87769 455.17458 2235.1362 -2217.9008 0 692400 -2217.9019 -2217.9019 152.40263 163.05224 27.564239 266.5914 -2217.9019 0 692500 -2217.9024 -2217.9024 -72.408579 -32.240229 -72.807389 -112.17812 -2217.9024 0 692600 -2217.9024 -2217.9024 0.86356146 -0.12322833 -1.7068627 4.4207755 -2217.9024 0 692700 -2217.9024 -2217.9024 -0.15555215 -0.062307424 -0.54887454 0.14452551 -2217.9024 0 692800 -2217.9024 -2217.9024 0.99487188 1.290817 0.50049137 1.1933072 -2217.9024 0 692900 -2217.9024 -2217.9024 0.023815215 0.0830082 -0.012832073 0.0012695182 -2217.9024 0 693000 -2217.9024 -2217.9024 8.6536445e-05 0.00060989764 6.9087642e-05 -0.00041937594 -2217.9024 0 693100 -2217.9024 -2217.9024 9.0912314e-07 -1.1546013e-06 8.0119226e-07 3.0807785e-06 -2217.9024 0 693151 -2217.9024 -2217.9024 -1.9091219e-06 -1.9645619e-06 -1.7064569e-06 -2.056347e-06 -2217.9024 0 Loop time of 1.40329 on 1 procs for 758 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.90078988 -2217.9024359 -2217.9024359 Force two-norm initial, final = 2.30736 3.7519e-09 Force max component initial, final = 2.12341 1.95355e-09 Final line search alpha, max atom move = 1 1.95355e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0648 | 1.0648 | 1.0648 | 0.0 | 75.88 Neigh | 0.14518 | 0.14518 | 0.14518 | 0.0 | 10.35 Comm | 0.054298 | 0.054298 | 0.054298 | 0.0 | 3.87 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.06 Other | | 0.1379 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59783 ave 59783 max 59783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59783 Ave neighs/atom = 515.371 Neighbor list builds = 122 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693151 -2217.9543 -2217.9543 -294.60724 106.48095 -161.02226 -829.2804 -2217.9543 0 693200 -2217.9547 -2217.9547 -12.717887 -1.8272353 -18.280441 -18.045983 -2217.9547 0 693300 -2217.9547 -2217.9547 -5.1021753 -2.6330428 2.3184196 -14.991903 -2217.9547 0 693400 -2217.9547 -2217.9547 0.72518683 3.6528471 1.4460282 -2.9233148 -2217.9547 0 693500 -2217.9547 -2217.9547 -0.57248207 1.8565344 -3.8860369 0.3120563 -2217.9547 0 693600 -2217.9547 -2217.9547 -1.3076853 -2.0560956 -1.2511372 -0.61582306 -2217.9547 0 693700 -2217.9547 -2217.9547 -0.0063407684 -0.012445605 -0.011439179 0.0048624779 -2217.9547 0 693800 -2217.9547 -2217.9547 0.0026663063 0.0016852408 -0.0029839905 0.0092976687 -2217.9547 0 693900 -2217.9547 -2217.9547 8.2458666e-05 0.00011597452 4.3389926e-05 8.8011557e-05 -2217.9547 0 693904 -2217.9547 -2217.9547 -2.9068301e-05 -2.9735326e-05 -2.8744014e-05 -2.8725563e-05 -2217.9547 0 Loop time of 1.37602 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 = -2217.95427978 -2217.95468454 -2217.95468454 Force two-norm initial, final = 0.875191 5.20908e-08 Force max component initial, final = 0.787868 2.82498e-08 Final line search alpha, max atom move = 1 2.82498e-08 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.042 | 1.042 | 1.042 | 0.0 | 75.72 Neigh | 0.14572 | 0.14572 | 0.14572 | 0.0 | 10.59 Comm | 0.053396 | 0.053396 | 0.053396 | 0.0 | 3.88 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.08 Other | | 0.1336 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693904 -2218.1917 -2218.1917 -1253.3534 692.24403 -717.30497 -3734.9993 -2218.1917 0 694000 -2218.196 -2218.196 52.277243 13.220024 94.677545 48.93416 -2218.196 0 694100 -2218.196 -2218.196 -5.0161657 1.9304754 -2.9224659 -14.056507 -2218.196 0 694200 -2218.196 -2218.196 9.4061984 9.975562 8.0271529 10.21588 -2218.196 0 694300 -2218.196 -2218.196 0.054210988 0.12820989 0.44432571 -0.40990263 -2218.196 0 694400 -2218.196 -2218.196 -0.0072565442 -0.16652814 0.20518848 -0.060429978 -2218.196 0 694500 -2218.196 -2218.196 0.18871668 0.14565995 0.38899229 0.031497812 -2218.196 0 694600 -2218.196 -2218.196 0.027569984 -0.11958302 0.16966663 0.032626342 -2218.196 0 694700 -2218.196 -2218.196 -8.6592786e-05 0.0016488953 -0.0004883174 -0.0014203562 -2218.196 0 694800 -2218.196 -2218.196 1.2981389e-08 -5.3194587e-07 -1.4136557e-06 1.9845457e-06 -2218.196 0 694889 -2218.196 -2218.196 5.2987694e-08 1.272474e-08 3.264617e-08 1.1359217e-07 -2218.196 0 Loop time of 1.76516 on 1 procs for 985 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.19170772 -2218.19602441 -2218.19602441 Force two-norm initial, final = 3.83314 1.23352e-10 Force max component initial, final = 3.54841 1.07918e-10 Final line search alpha, max atom move = 1 1.07918e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3513 | 1.3513 | 1.3513 | 0.0 | 76.56 Neigh | 0.17045 | 0.17045 | 0.17045 | 0.0 | 9.66 Comm | 0.0685 | 0.0685 | 0.0685 | 0.0 | 3.88 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.06 Other | | 0.1735 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59729 ave 59729 max 59729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59729 Ave neighs/atom = 514.905 Neighbor list builds = 152 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694889 -2218.6112 -2218.6112 -2173.7568 1249.8111 -1291.1 -6479.9814 -2218.6112 0 694900 -2218.6219 -2218.6219 316.39701 1202.7744 38.745362 -292.32873 -2218.6219 0 695000 -2218.6242 -2218.6242 -52.30131 -99.152827 -95.348886 37.597783 -2218.6242 0 695100 -2218.6242 -2218.6242 45.660713 125.6334 -39.177615 50.526352 -2218.6242 0 695200 -2218.6243 -2218.6243 -2.7033602 1.9641529 -2.9300115 -7.1442219 -2218.6243 0 695300 -2218.6243 -2218.6243 -0.12158918 0.71740828 1.4449387 -2.5271145 -2218.6243 0 695400 -2218.6243 -2218.6243 -0.7143499 0.31693539 -4.0787481 1.618763 -2218.6243 0 695500 -2218.6243 -2218.6243 0.55190325 0.48432355 1.2774333 -0.10604712 -2218.6243 0 695600 -2218.6243 -2218.6243 -0.0638584 -0.37962486 0.22556789 -0.037518235 -2218.6243 0 695700 -2218.6243 -2218.6243 -0.00071133974 0.0030024477 -0.0066248351 0.0014883682 -2218.6243 0 695800 -2218.6243 -2218.6243 -9.4547433e-05 2.4521141e-06 -0.00035850219 7.2407772e-05 -2218.6243 0 695900 -2218.6243 -2218.6243 -3.709534e-06 -2.9933869e-07 7.8011817e-07 -1.1609381e-05 -2218.6243 0 695909 -2218.6243 -2218.6243 3.6987452e-06 2.7647681e-05 1.8038545e-05 -3.4589991e-05 -2218.6243 0 Loop time of 1.82115 on 1 procs for 1020 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.61120428 -2218.62425115 -2218.62425115 Force two-norm initial, final = 6.66256 4.56708e-08 Force max component initial, final = 6.15575 3.28597e-08 Final line search alpha, max atom move = 1 3.28597e-08 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.396 | 1.396 | 1.396 | 0.0 | 76.66 Neigh | 0.17358 | 0.17358 | 0.17358 | 0.0 | 9.53 Comm | 0.070298 | 0.070298 | 0.070298 | 0.0 | 3.86 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.02 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.06 Other | | 0.1798 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 Neighbor list builds = 156 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695909 -2219.2054 -2219.2054 -3101.4728 1638.3434 -1926.2187 -9016.5431 -2219.2054 0 696000 -2219.2308 -2219.2308 -537.88531 -346.60397 -781.96006 -485.0919 -2219.2308 0 696100 -2219.2311 -2219.2311 30.48319 0.5511541 55.153646 35.74477 -2219.2311 0 696200 -2219.2311 -2219.2311 3.2662258 1.4736721 -0.78080234 9.1058077 -2219.2311 0 696300 -2219.2311 -2219.2311 0.96490026 1.0483851 3.7810153 -1.9346996 -2219.2311 0 696400 -2219.2311 -2219.2311 -0.059576684 -0.18166594 0.22442168 -0.22148579 -2219.2311 0 696436 -2219.2311 -2219.2311 -0.19275295 -0.32538777 0.030672669 -0.28354374 -2219.2311 0 Loop time of 1.11803 on 1 procs for 527 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.20543688 -2219.23106765 -2219.23106765 Force two-norm initial, final = 9.2773 0.000445602 Force max component initial, final = 8.56413 0.000308983 Final line search alpha, max atom move = 1 0.000308983 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7414 | 0.7414 | 0.7414 | 0.0 | 66.31 Neigh | 0.2293 | 0.2293 | 0.2293 | 0.0 | 20.51 Comm | 0.046906 | 0.046906 | 0.046906 | 0.0 | 4.20 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.06 Other | | 0.09966 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 200 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696436 -2219.9574 -2219.9574 -3930.6087 2047.4967 -2569.0938 -11270.229 -2219.9574 0 696500 -2219.9967 -2219.9967 -271.80132 -421.04915 -314.83826 -79.516542 -2219.9967 0 696600 -2219.9976 -2219.9976 -146.82904 -337.6304 -65.230661 -37.626048 -2219.9976 0 696700 -2219.9976 -2219.9976 -0.27508267 -2.2654916 -2.1309542 3.5711978 -2219.9976 0 696800 -2219.9976 -2219.9976 0.62000215 15.681913 1.2185684 -15.040475 -2219.9976 0 696900 -2219.9976 -2219.9976 -0.9972593 1.2949849 -2.6311442 -1.6556186 -2219.9976 0 697000 -2219.9976 -2219.9976 1.6240606 1.0794906 1.2544397 2.5382514 -2219.9976 0 697100 -2219.9976 -2219.9976 0.88494879 1.0720254 -1.0797637 2.6625847 -2219.9976 0 697200 -2219.9976 -2219.9976 -0.27119659 -0.47291486 0.20597346 -0.54664836 -2219.9976 0 697300 -2219.9976 -2219.9976 6.8101286e-05 -0.00028103213 0.0019520819 -0.0014667459 -2219.9976 0 697306 -2219.9976 -2219.9976 -0.0014298747 0.02673223 -0.0024657633 -0.028556091 -2219.9976 0 Loop time of 1.65017 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.95735289 -2219.99762933 -2219.99762933 Force two-norm initial, final = 11.623 3.75374e-05 Force max component initial, final = 10.7025 2.71184e-05 Final line search alpha, max atom move = 1 2.71184e-05 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1819 | 1.1819 | 1.1819 | 0.0 | 71.62 Neigh | 0.24643 | 0.24643 | 0.24643 | 0.0 | 14.93 Comm | 0.066185 | 0.066185 | 0.066185 | 0.0 | 4.01 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.06 Other | | 0.1544 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59731 ave 59731 max 59731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59731 Ave neighs/atom = 514.922 Neighbor list builds = 208 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697306 -2220.8351 -2220.8351 -4516.7417 2515.8911 -3089.9689 -12976.147 -2220.8351 0 697400 -2220.8883 -2220.8883 1273.955 2140.4099 1565.249 116.20608 -2220.8883 0 697500 -2220.8886 -2220.8886 104.20683 144.10458 105.00002 63.515881 -2220.8886 0 697600 -2220.8886 -2220.8886 0.066539359 -1.5156462 2.0648822 -0.34961792 -2220.8886 0 697700 -2220.8886 -2220.8886 2.2719845 -4.7567005 7.2588712 4.3137827 -2220.8886 0 697800 -2220.8887 -2220.8887 -0.0041603917 -5.5428204e-05 -0.0062366846 -0.0061890622 -2220.8887 0 697900 -2220.8887 -2220.8887 -0.00036765284 0.0001646067 -0.0020428059 0.00077524068 -2220.8887 0 698000 -2220.8887 -2220.8887 -8.9907398e-07 -1.286983e-05 8.3259042e-06 1.8467038e-06 -2220.8887 0 698100 -2220.8887 -2220.8887 -2.8271364e-08 1.3960041e-08 1.723571e-07 -2.7113123e-07 -2220.8887 0 698191 -2220.8887 -2220.8887 1.3132564e-07 2.3326056e-07 1.3255835e-07 2.8158012e-08 -2220.8887 0 Loop time of 1.65919 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.83507226 -2220.88865013 -2220.88865013 Force two-norm initial, final = 13.4287 2.91996e-10 Force max component initial, final = 12.3193 2.21366e-10 Final line search alpha, max atom move = 1 2.21366e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2242 | 1.2242 | 1.2242 | 0.0 | 73.79 Neigh | 0.20677 | 0.20677 | 0.20677 | 0.0 | 12.46 Comm | 0.06558 | 0.06558 | 0.06558 | 0.0 | 3.95 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.06 Other | | 0.1613 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 Neighbor list builds = 184 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698191 -2221.7763 -2221.7763 -4715.9634 2988.0159 -3599.3739 -13536.532 -2221.7763 0 698200 -2221.8244 -2221.8244 -2742.1376 -1386.5323 -4718.0669 -2121.8135 -2221.8244 0 698300 -2221.8358 -2221.8358 65.452082 124.14618 30.014385 42.195684 -2221.8358 0 698400 -2221.8363 -2221.8363 61.4038 21.79486 1.8010702 160.61547 -2221.8363 0 698500 -2221.8363 -2221.8363 -25.545188 -15.804051 -17.42533 -43.406182 -2221.8363 0 698600 -2221.8363 -2221.8363 1.1570501 -3.1117813 2.4235056 4.159426 -2221.8363 0 698700 -2221.8363 -2221.8363 -0.24218235 -0.8865857 3.7998145 -3.6397758 -2221.8363 0 698800 -2221.8363 -2221.8363 0.1854021 0.17463575 0.2187737 0.16279686 -2221.8363 0 698900 -2221.8363 -2221.8363 -3.6370269e-07 -0.00010256318 -0.00034768989 0.00044916196 -2221.8363 0 699000 -2221.8363 -2221.8363 -3.2151848e-08 -1.2534712e-07 -1.2367424e-07 1.5256582e-07 -2221.8363 0 699026 -2221.8363 -2221.8363 -1.0684033e-07 4.7606556e-08 -6.2784748e-08 -3.0534279e-07 -2221.8363 0 Loop time of 1.63074 on 1 procs for 835 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.7762537 -2221.8362856 -2221.8362856 Force two-norm initial, final = 14.1657 3.69518e-10 Force max component initial, final = 12.8476 2.89818e-10 Final line search alpha, max atom move = 1 2.89818e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1425 | 1.1425 | 1.1425 | 0.0 | 70.06 Neigh | 0.26905 | 0.26905 | 0.26905 | 0.0 | 16.50 Comm | 0.066723 | 0.066723 | 0.066723 | 0.0 | 4.09 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.06 Other | | 0.1512 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 232 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699026 -2222.6747 -2222.6747 -4353.61 3488.046 -3939.8578 -12609.018 -2222.6747 0 699100 -2222.7269 -2222.7269 380.76742 685.67089 529.90564 -73.274276 -2222.7269 0 699200 -2222.7276 -2222.7276 -87.154366 -54.8097 -94.936231 -111.71717 -2222.7276 0 699300 -2222.7276 -2222.7276 -3.2585519 -7.6559697 -7.1898466 5.0701605 -2222.7276 0 699400 -2222.7276 -2222.7276 -4.0178305 -5.1202382 4.0646913 -10.997944 -2222.7276 0 699500 -2222.7276 -2222.7276 -0.16232491 -0.085191772 -0.17822482 -0.22355814 -2222.7276 0 699600 -2222.7276 -2222.7276 0.13392105 0.18804167 0.078132973 0.13558851 -2222.7276 0 699700 -2222.7276 -2222.7276 -0.0032479415 0.016375513 -0.012764122 -0.013355216 -2222.7276 0 699773 -2222.7276 -2222.7276 0.0010157315 2.545382e-05 0.0019233961 0.0010983446 -2222.7276 0 Loop time of 1.4727 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.67471241 -2222.72764516 -2222.72764516 Force two-norm initial, final = 13.4974 4.47841e-06 Force max component initial, final = 11.9636 1.82466e-06 Final line search alpha, max atom move = 1 1.82466e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0327 | 1.0327 | 1.0327 | 0.0 | 70.12 Neigh | 0.24087 | 0.24087 | 0.24087 | 0.0 | 16.36 Comm | 0.059793 | 0.059793 | 0.059793 | 0.0 | 4.06 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.06 Other | | 0.1383 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 206 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699773 -2223.3659 -2223.3659 -3297.4809 3772.6642 -4114.9323 -9550.1747 -2223.3659 0 699800 -2223.3947 -2223.3947 -220.4603 -240.4625 -53.058217 -367.86018 -2223.3947 0 699900 -2223.3971 -2223.3971 -31.182482 -140.90938 116.0126 -68.650668 -2223.3971 0 700000 -2223.3971 -2223.3971 -5.8655423 1.9806766 -18.115012 -1.4622919 -2223.3971 0 700100 -2223.3972 -2223.3972 -1.7677957 -17.907505 17.55034 -4.9462214 -2223.3972 0 700200 -2223.3972 -2223.3972 0.38320437 1.6584519 -0.86740368 0.35856484 -2223.3972 0 700300 -2223.3972 -2223.3972 -0.16414297 0.076990012 -0.14486484 -0.42455409 -2223.3972 0 700400 -2223.3972 -2223.3972 -0.34584697 -0.28606378 -0.39944935 -0.35202779 -2223.3972 0 700500 -2223.3972 -2223.3972 -0.010169464 -0.01224007 -0.017080793 -0.0011875281 -2223.3972 0 700600 -2223.3972 -2223.3972 -3.4279594e-06 4.7667726e-07 -5.319482e-06 -5.4410734e-06 -2223.3972 0 700652 -2223.3972 -2223.3972 -5.8635556e-08 5.2145404e-09 -6.3981217e-08 -1.1713999e-07 -2223.3972 0 Loop time of 1.65009 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 = -2223.36586255 -2223.39715863 -2223.39715863 Force two-norm initial, final = 10.8842 1.41108e-10 Force max component initial, final = 9.0589 1.11121e-10 Final line search alpha, max atom move = 1 1.11121e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1767 | 1.1767 | 1.1767 | 0.0 | 71.31 Neigh | 0.25139 | 0.25139 | 0.25139 | 0.0 | 15.23 Comm | 0.067151 | 0.067151 | 0.067151 | 0.0 | 4.07 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.06 Other | | 0.1536 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 213 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 : 700652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700652 -2223.6463 -2223.6463 -1193.2909 4053.1876 -3913.862 -3719.1983 -2223.6463 0 700700 -2223.6526 -2223.6526 320.14648 159.36087 524.09329 276.98528 -2223.6526 0 700800 -2223.6529 -2223.6529 -71.820174 -223.50559 35.450611 -27.40554 -2223.6529 0 700900 -2223.6529 -2223.6529 -10.879598 -29.385559 5.7341432 -8.9873769 -2223.6529 0 701000 -2223.6529 -2223.6529 -4.8492587 -6.1931817 -5.1317503 -3.2228441 -2223.6529 0 701100 -2223.6529 -2223.6529 0.82667569 -0.19712981 1.1090129 1.568144 -2223.6529 0 701200 -2223.6529 -2223.6529 0.51844338 0.14768442 0.29594511 1.1117006 -2223.6529 0 701300 -2223.6529 -2223.6529 0.67058872 1.4728879 0.2723213 0.26655698 -2223.6529 0 701400 -2223.6529 -2223.6529 0.029089264 -0.097832428 0.13192259 0.05317763 -2223.6529 0 701403 -2223.6529 -2223.6529 -0.016600154 -0.025090783 -0.030424438 0.005714758 -2223.6529 0 Loop time of 1.52201 on 1 procs for 751 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.64630549 -2223.6529378 -2223.6529378 Force two-norm initial, final = 6.53311 6.75737e-05 Force max component initial, final = 3.84391 2.88562e-05 Final line search alpha, max atom move = 1 2.88562e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0156 | 1.0156 | 1.0156 | 0.0 | 66.73 Neigh | 0.30683 | 0.30683 | 0.30683 | 0.0 | 20.16 Comm | 0.064114 | 0.064114 | 0.064114 | 0.0 | 4.21 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.06 Other | | 0.1344 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 Neighbor list builds = 270 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701403 -2223.3411 -2223.3411 1667.9708 3966.5102 -3336.9237 4374.3257 -2223.3411 0 701500 -2223.3492 -2223.3492 220.01019 158.98482 279.35041 221.69533 -2223.3492 0 701600 -2223.3493 -2223.3493 -5.780623 15.388568 -21.773767 -10.95667 -2223.3493 0 701700 -2223.3493 -2223.3493 -3.2917399 5.9289619 1.1389374 -16.943119 -2223.3493 0 701800 -2223.3493 -2223.3493 -13.215844 -9.5815595 -11.002724 -19.063249 -2223.3493 0 701900 -2223.3493 -2223.3493 -1.0480151 -1.2825843 -1.2202905 -0.64117067 -2223.3493 0 701967 -2223.3493 -2223.3493 0.18425552 0.14069181 0.1907292 0.22134556 -2223.3493 0 Loop time of 1.13994 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.34110756 -2223.34931724 -2223.34931724 Force two-norm initial, final = 6.61233 0.000440589 Force max component initial, final = 4.14818 0.000209899 Final line search alpha, max atom move = 1 0.000209899 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75354 | 0.75354 | 0.75354 | 0.0 | 66.10 Neigh | 0.23887 | 0.23887 | 0.23887 | 0.0 | 20.95 Comm | 0.047347 | 0.047347 | 0.047347 | 0.0 | 4.15 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.06 Other | | 0.09943 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59814 ave 59814 max 59814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59814 Ave neighs/atom = 515.638 Neighbor list builds = 206 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701967 -2222.4178 -2222.4178 4884.9863 3508.8043 -2433.4915 13579.646 -2222.4178 0 702000 -2222.4689 -2222.4689 -23.507539 -55.431138 415.13032 -430.2218 -2222.4689 0 702100 -2222.4728 -2222.4728 -39.316288 -198.1175 -113.51807 193.68671 -2222.4728 0 702200 -2222.4729 -2222.4729 2.5201459 10.822894 0.5644589 -3.826915 -2222.4729 0 702300 -2222.4729 -2222.4729 -28.278674 -85.211768 -19.090389 19.466134 -2222.4729 0 702400 -2222.4729 -2222.4729 5.0671374 -0.71755161 15.877434 0.041529184 -2222.4729 0 702500 -2222.4729 -2222.4729 0.012099194 0.47155214 -0.86273466 0.4274801 -2222.4729 0 702600 -2222.4729 -2222.4729 0.051887965 0.040119991 -0.010537998 0.1260819 -2222.4729 0 702692 -2222.4729 -2222.4729 -1.0335939e-05 -0.00017076897 0.00020413294 -6.4371795e-05 -2222.4729 0 Loop time of 1.48888 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.41780397 -2222.47294695 -2222.47294695 Force two-norm initial, final = 14.127 7.93276e-07 Force max component initial, final = 12.8788 1.93666e-07 Final line search alpha, max atom move = 1 1.93666e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0167 | 1.0167 | 1.0167 | 0.0 | 68.28 Neigh | 0.27224 | 0.27224 | 0.27224 | 0.0 | 18.29 Comm | 0.061846 | 0.061846 | 0.061846 | 0.0 | 4.15 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.06 Other | | 0.1371 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 238 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702692 -2221.0282 -2221.0282 7560.243 2615.6048 -1488.6761 21553.8 -2221.0282 0 702700 -2221.1162 -2221.1162 -4085.7566 -8581.5578 -2753.8648 -921.84731 -2221.1162 0 702800 -2221.1534 -2221.1534 315.82716 246.73339 442.27756 258.47054 -2221.1534 0 702900 -2221.1558 -2221.1558 -26.841189 -4.468144 2.5480339 -78.603457 -2221.1558 0 703000 -2221.1558 -2221.1558 10.567681 16.853884 -6.9946782 21.843837 -2221.1558 0 703100 -2221.1558 -2221.1558 -16.810514 -12.945769 -36.733189 -0.75258453 -2221.1558 0 703200 -2221.1558 -2221.1558 0.53601455 0.98341466 0.35689807 0.26773093 -2221.1558 0 703300 -2221.1558 -2221.1558 -0.57102377 -0.27523115 -0.74180033 -0.69603983 -2221.1558 0 703318 -2221.1558 -2221.1558 0.85184245 0.63459698 0.84492279 1.0760076 -2221.1558 0 Loop time of 1.30858 on 1 procs for 626 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.02819478 -2221.15584153 -2221.15584153 Force two-norm initial, final = 21.6317 0.00155289 Force max component initial, final = 20.4468 0.00102065 Final line search alpha, max atom move = 1 0.00102065 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86397 | 0.86397 | 0.86397 | 0.0 | 66.02 Neigh | 0.27352 | 0.27352 | 0.27352 | 0.0 | 20.90 Comm | 0.054875 | 0.054875 | 0.054875 | 0.0 | 4.19 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.06 Other | | 0.1152 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 224 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 : 703318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703318 -2219.4138 -2219.4138 9047.2253 1365.2178 -717.43366 26493.892 -2219.4138 0 703400 -2219.596 -2219.596 307.14845 330.59668 592.07124 -1.2225872 -2219.596 0 703500 -2219.5988 -2219.5988 11.687197 1.1942075 45.706045 -11.838663 -2219.5988 0 703600 -2219.5989 -2219.5989 -21.256064 -12.16179 -23.881083 -27.725317 -2219.5989 0 703700 -2219.5989 -2219.5989 -0.65002569 -2.355106 0.49050158 -0.085472683 -2219.5989 0 703800 -2219.5989 -2219.5989 -6.7509449 -4.4044485 -11.920964 -3.9274219 -2219.5989 0 703900 -2219.5989 -2219.5989 -0.12525676 -0.18144595 -0.05720903 -0.1371153 -2219.5989 0 703946 -2219.5989 -2219.5989 0.026113607 0.040154847 0.036038178 0.0021477971 -2219.5989 0 Loop time of 1.2512 on 1 procs for 628 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.41382507 -2219.5988625 -2219.5988625 Force two-norm initial, final = 26.3848 5.32246e-05 Force max component initial, final = 25.1435 3.81317e-05 Final line search alpha, max atom move = 1 3.81317e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83487 | 0.83487 | 0.83487 | 0.0 | 66.73 Neigh | 0.25424 | 0.25424 | 0.25424 | 0.0 | 20.32 Comm | 0.052696 | 0.052696 | 0.052696 | 0.0 | 4.21 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.06 Other | | 0.1086 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59788 ave 59788 max 59788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59788 Ave neighs/atom = 515.414 Neighbor list builds = 224 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703946 -2217.7779 -2217.7779 9581.2911 374.42285 -163.35358 28532.804 -2217.7779 0 704000 -2217.9785 -2217.9785 264.65181 -1773.4168 743.80994 1823.5623 -2217.9785 0 704100 -2217.984 -2217.984 -2.3351903 -52.30138 37.218154 8.0776553 -2217.984 0 704200 -2217.9845 -2217.9845 -11.165695 116.55439 -126.05957 -23.991902 -2217.9845 0 704300 -2217.9846 -2217.9846 0.39043079 -11.747402 8.940916 3.9777784 -2217.9846 0 704400 -2217.9846 -2217.9846 3.2933069 8.4465292 8.1673409 -6.7339493 -2217.9846 0 704500 -2217.9846 -2217.9846 0.011518742 0.011716885 0.0063042693 0.016535072 -2217.9846 0 704600 -2217.9846 -2217.9846 0.0009074202 -0.0043858923 0.0056492176 0.0014589353 -2217.9846 0 704663 -2217.9846 -2217.9846 5.5522052e-09 5.8630553e-08 -1.5950279e-06 1.553054e-06 -2217.9846 0 Loop time of 1.41149 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.77790723 -2217.98457009 -2217.98457009 Force two-norm initial, final = 28.3471 2.24194e-08 Force max component initial, final = 27.0922 6.32665e-09 Final line search alpha, max atom move = 1 6.32665e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95672 | 0.95672 | 0.95672 | 0.0 | 67.78 Neigh | 0.26976 | 0.26976 | 0.26976 | 0.0 | 19.11 Comm | 0.058809 | 0.058809 | 0.058809 | 0.0 | 4.17 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.06 Other | | 0.1252 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59752 ave 59752 max 59752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59752 Ave neighs/atom = 515.103 Neighbor list builds = 239 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 : 704663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704663 -2216.2412 -2216.2412 9308.3191 -422.33557 216.76843 28130.524 -2216.2412 0 704700 -2216.4253 -2216.4253 -910.86452 -1130.9269 -2446.5069 844.84021 -2216.4253 0 704800 -2216.4382 -2216.4382 -152.65173 -205.21655 -192.59585 -60.14278 -2216.4382 0 704900 -2216.4383 -2216.4383 -56.434633 -51.566026 88.037634 -205.77551 -2216.4383 0 705000 -2216.4383 -2216.4383 -7.0811196 -4.8914087 -0.95749363 -15.394456 -2216.4383 0 705100 -2216.4383 -2216.4383 2.2020611 3.9649776 2.0732313 0.56797451 -2216.4383 0 705200 -2216.4383 -2216.4383 -0.15487918 -0.022186569 -0.12405696 -0.31839402 -2216.4383 0 705295 -2216.4383 -2216.4383 0.062277032 0.077451329 0.090133502 0.019246264 -2216.4383 0 Loop time of 1.36413 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.2411701 -2216.43827443 -2216.43827443 Force two-norm initial, final = 27.9263 0.000135754 Force max component initial, final = 26.725 8.56726e-05 Final line search alpha, max atom move = 1 8.56726e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90639 | 0.90639 | 0.90639 | 0.0 | 66.44 Neigh | 0.27724 | 0.27724 | 0.27724 | 0.0 | 20.32 Comm | 0.05671 | 0.05671 | 0.05671 | 0.0 | 4.16 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.06 Other | | 0.1229 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59708 ave 59708 max 59708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59708 Ave neighs/atom = 514.724 Neighbor list builds = 228 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705295 -2214.8622 -2214.8622 8596.2724 -850.19875 345.02057 26293.995 -2214.8622 0 705300 -2214.9695 -2214.9695 -15081.929 -13825.937 -12724.544 -18695.305 -2214.9695 0 705400 -2215.0316 -2215.0316 298.6295 1757.9127 -431.53563 -430.48855 -2215.0316 0 705500 -2215.0318 -2215.0318 5.3827579 -6.714254 -7.2998988 30.162426 -2215.0318 0 705600 -2215.0318 -2215.0318 -0.094486142 -29.086418 15.567221 13.235739 -2215.0318 0 705700 -2215.0318 -2215.0318 0.12009966 3.6256904 -11.164636 7.8992448 -2215.0318 0 705800 -2215.0318 -2215.0318 0.061285927 0.39803768 -1.1317364 0.91755647 -2215.0318 0 705900 -2215.0318 -2215.0318 0.080141689 0.076254675 0.017388672 0.14678172 -2215.0318 0 705951 -2215.0318 -2215.0318 0.073962996 0.096149541 0.064366565 0.061372883 -2215.0318 0 Loop time of 1.39381 on 1 procs for 656 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 = -2214.86222837 -2215.03183933 -2215.03183933 Force two-norm initial, final = 26.0861 0.000180457 Force max component initial, final = 24.9941 9.14536e-05 Final line search alpha, max atom move = 1 9.14536e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91688 | 0.91688 | 0.91688 | 0.0 | 65.78 Neigh | 0.29534 | 0.29534 | 0.29534 | 0.0 | 21.19 Comm | 0.058274 | 0.058274 | 0.058274 | 0.0 | 4.18 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.06 Other | | 0.1223 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59712 ave 59712 max 59712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59712 Ave neighs/atom = 514.759 Neighbor list builds = 250 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705951 -2214.6856 -2214.6856 1916.672 466.21619 -625.33184 5909.1317 -2214.6856 0 706000 -2214.6948 -2214.6948 -190.19398 -424.9272 -490.36407 344.70932 -2214.6948 0 706100 -2214.6951 -2214.6951 11.036435 7.5458352 16.516921 9.046549 -2214.6951 0 706200 -2214.6951 -2214.6951 4.5733427 -14.277986 30.656955 -2.6589411 -2214.6951 0 706300 -2214.6951 -2214.6951 3.2100835 3.7643613 3.1340152 2.7318739 -2214.6951 0 706400 -2214.6951 -2214.6951 -0.16144015 -0.080072461 0.45896411 -0.86321211 -2214.6951 0 706410 -2214.6951 -2214.6951 0.086846087 0.069843482 0.095302746 0.095392031 -2214.6951 0 Loop time of 0.914767 on 1 procs for 459 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.68563693 -2214.69513062 -2214.69513062 Force two-norm initial, final = 5.90531 0.000162013 Force max component initial, final = 5.62002 9.07245e-05 Final line search alpha, max atom move = 1 9.07245e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62233 | 0.62233 | 0.62233 | 0.0 | 68.03 Neigh | 0.17263 | 0.17263 | 0.17263 | 0.0 | 18.87 Comm | 0.037585 | 0.037585 | 0.037585 | 0.0 | 4.11 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.06 Other | | 0.08155 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59732 ave 59732 max 59732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59732 Ave neighs/atom = 514.931 Neighbor list builds = 151 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 : 706410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706410 -2213.3269 -2213.3269 7557.0169 -1159.3401 280.7382 23549.653 -2213.3269 0 706500 -2213.4615 -2213.4615 -2056.556 -3762.8495 -894.11558 -1512.703 -2213.4615 0 706600 -2213.4627 -2213.4627 -12.289935 -12.662209 -19.810138 -4.3974592 -2213.4627 0 706700 -2213.4628 -2213.4628 -1.2919969 1.0569355 -4.7765546 -0.15637176 -2213.4628 0 706800 -2213.4628 -2213.4628 -0.028123486 -0.078946607 1.8548971 -1.860321 -2213.4628 0 706900 -2213.4628 -2213.4628 0.0013343137 0.029053061 -0.0070250117 -0.018025108 -2213.4628 0 707000 -2213.4628 -2213.4628 0.003452191 -0.0044675226 0.022433361 -0.0076092652 -2213.4628 0 707100 -2213.4628 -2213.4628 0.00013722034 0.0017237833 0.00028667047 -0.0015987928 -2213.4628 0 707164 -2213.4628 -2213.4628 0.00056415589 0.00047631228 0.00066489551 0.00055125987 -2213.4628 0 Loop time of 1.4502 on 1 procs for 754 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.32685809 -2213.46278711 -2213.46278711 Force two-norm initial, final = 23.3647 9.3933e-07 Force max component initial, final = 22.4004 6.32726e-07 Final line search alpha, max atom move = 1 6.32726e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0348 | 1.0348 | 1.0348 | 0.0 | 71.35 Neigh | 0.21978 | 0.21978 | 0.21978 | 0.0 | 15.16 Comm | 0.058478 | 0.058478 | 0.058478 | 0.0 | 4.03 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.06 Other | | 0.1361 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59710 ave 59710 max 59710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59710 Ave neighs/atom = 514.741 Neighbor list builds = 200 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707164 -2212.319 -2212.319 6402.4162 -1230.6072 305.26883 20132.587 -2212.319 0 707200 -2212.4114 -2212.4114 -371.71554 -318.04954 -832.49 35.392907 -2212.4114 0 707300 -2212.4192 -2212.4192 160.97739 177.87194 84.395513 220.66471 -2212.4192 0 707400 -2212.4194 -2212.4194 -22.715946 -91.421434 -56.932708 80.206304 -2212.4194 0 707500 -2212.4194 -2212.4194 -132.10566 -51.095521 -205.11755 -140.10393 -2212.4194 0 707600 -2212.4194 -2212.4194 -1.703697 -1.2481791 -1.7770435 -2.0858686 -2212.4194 0 707700 -2212.4194 -2212.4194 0.46963063 0.80469078 1.844606 -1.2404049 -2212.4194 0 707800 -2212.4194 -2212.4194 0.01731042 -0.0030769214 0.044645572 0.010362609 -2212.4194 0 707814 -2212.4194 -2212.4194 -0.036927083 -0.032273666 -0.020043348 -0.058464236 -2212.4194 0 Loop time of 1.37077 on 1 procs for 650 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.31900395 -2212.4194135 -2212.4194135 Force two-norm initial, final = 19.9817 7.5928e-05 Force max component initial, final = 19.1595 5.56384e-05 Final line search alpha, max atom move = 1 5.56384e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92626 | 0.92626 | 0.92626 | 0.0 | 67.57 Neigh | 0.26238 | 0.26238 | 0.26238 | 0.0 | 19.14 Comm | 0.056404 | 0.056404 | 0.056404 | 0.0 | 4.11 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.06 Other | | 0.1247 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59678 ave 59678 max 59678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59678 Ave neighs/atom = 514.466 Neighbor list builds = 220 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707814 -2211.4912 -2211.4912 5183.9026 -1277.7052 227.46227 16601.951 -2211.4912 0 707900 -2211.5598 -2211.5598 65.008577 17.98623 15.906841 161.13266 -2211.5598 0 708000 -2211.5607 -2211.5607 0.55405797 5.881568 -23.106871 18.887477 -2211.5607 0 708100 -2211.5607 -2211.5607 -0.685895 0.23625332 0.20667569 -2.500614 -2211.5607 0 708200 -2211.5607 -2211.5607 17.625619 19.90875 41.505855 -8.5377483 -2211.5607 0 708300 -2211.5607 -2211.5607 -0.13296094 -0.11816997 -0.21268753 -0.068025305 -2211.5607 0 708400 -2211.5607 -2211.5607 -0.032741201 -0.04111483 -0.026583524 -0.030525249 -2211.5607 0 708500 -2211.5607 -2211.5607 -0.0051385666 -0.0065069375 0.00085771052 -0.0097664729 -2211.5607 0 708600 -2211.5607 -2211.5607 1.1634145e-05 1.7812497e-05 1.6337854e-05 7.5208323e-07 -2211.5607 0 708614 -2211.5607 -2211.5607 -2.3418771e-06 -2.2415712e-06 -1.4190787e-06 -3.3649814e-06 -2211.5607 0 Loop time of 1.56519 on 1 procs for 800 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 = -2211.49121623 -2211.56070107 -2211.56070107 Force two-norm initial, final = 16.4932 4.28155e-09 Force max component initial, final = 15.8064 3.20373e-09 Final line search alpha, max atom move = 1 3.20373e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1171 | 1.1171 | 1.1171 | 0.0 | 71.37 Neigh | 0.23614 | 0.23614 | 0.23614 | 0.0 | 15.09 Comm | 0.06321 | 0.06321 | 0.06321 | 0.0 | 4.04 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.02 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.06 Other | | 0.1475 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 194 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708614 -2210.8351 -2210.8351 4082.7669 -1138.5538 172.56969 13214.285 -2210.8351 0 708700 -2210.8788 -2210.8788 -468.90595 -606.51689 -1111.5277 311.3267 -2210.8788 0 708800 -2210.8796 -2210.8796 4.4975248 5.7433501 3.4354127 4.3138115 -2210.8796 0 708900 -2210.8797 -2210.8797 -2.553451 -3.2314025 -2.1525427 -2.2764079 -2210.8797 0 709000 -2210.8797 -2210.8797 -2.8099325 -8.1321499 1.3324724 -1.6301199 -2210.8797 0 709085 -2210.8797 -2210.8797 0.14851091 0.43388996 -0.011334824 0.022977582 -2210.8797 0 Loop time of 1.01155 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.83511677 -2210.87965737 -2210.87965737 Force two-norm initial, final = 13.1333 0.000489857 Force max component initial, final = 12.5857 0.000413383 Final line search alpha, max atom move = 1 0.000413383 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64272 | 0.64272 | 0.64272 | 0.0 | 63.54 Neigh | 0.24122 | 0.24122 | 0.24122 | 0.0 | 23.85 Comm | 0.043059 | 0.043059 | 0.043059 | 0.0 | 4.26 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.05 Other | | 0.08391 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59633 ave 59633 max 59633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59633 Ave neighs/atom = 514.078 Neighbor list builds = 212 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709085 -2210.3427 -2210.3427 3033.0035 -928.76481 145.96063 9881.8146 -2210.3427 0 709100 -2210.364 -2210.364 -584.48295 3329.407 -2652.4257 -2430.4301 -2210.364 0 709200 -2210.368 -2210.368 -105.51704 -171.0018 -154.79382 9.2445107 -2210.368 0 709300 -2210.3681 -2210.3681 42.287356 66.086642 67.686764 -6.9113385 -2210.3681 0 709400 -2210.3681 -2210.3681 -0.43187425 2.7099719 -4.5132558 0.50766121 -2210.3681 0 709500 -2210.3681 -2210.3681 0.29572755 0.53662518 0.27792779 0.072629685 -2210.3681 0 709600 -2210.3681 -2210.3681 -0.0097263602 -0.051308422 -0.03426302 0.056392362 -2210.3681 0 709696 -2210.3681 -2210.3681 0.0027559477 0.093723579 -0.035690609 -0.049765127 -2210.3681 0 Loop time of 1.26948 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.34269519 -2210.3681311 -2210.3681311 Force two-norm initial, final = 9.82884 0.000108249 Force max component initial, final = 9.41449 8.93131e-05 Final line search alpha, max atom move = 1 8.93131e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84188 | 0.84188 | 0.84188 | 0.0 | 66.32 Neigh | 0.26211 | 0.26211 | 0.26211 | 0.0 | 20.65 Comm | 0.053058 | 0.053058 | 0.053058 | 0.0 | 4.18 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.05 Other | | 0.1116 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59620 ave 59620 max 59620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59620 Ave neighs/atom = 513.966 Neighbor list builds = 224 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709696 -2210.0079 -2210.0079 2059.7295 -662.02845 121.25231 6719.9645 -2210.0079 0 709700 -2210.0116 -2210.0116 -6313.22 -9337.6404 -9496.3533 -105.66629 -2210.0116 0 709800 -2210.0199 -2210.0199 -5.7673844 79.075949 13.92892 -110.30702 -2210.0199 0 709900 -2210.0199 -2210.0199 -15.39815 -18.158812 -12.311695 -15.723943 -2210.0199 0 710000 -2210.0199 -2210.0199 3.3256075 6.6510995 6.6494474 -3.3237244 -2210.0199 0 710100 -2210.0199 -2210.0199 -1.7304365 -1.8290854 -3.1333291 -0.22889502 -2210.0199 0 710200 -2210.0199 -2210.0199 0.1773104 0.28934004 0.71284052 -0.47024934 -2210.0199 0 710300 -2210.0199 -2210.0199 -0.025590258 -0.011246558 -0.063745951 -0.0017782665 -2210.0199 0 710400 -2210.0199 -2210.0199 -0.00015578798 0.0010973156 0.0044311035 -0.0059957831 -2210.0199 0 710474 -2210.0199 -2210.0199 2.1197614e-05 6.4945327e-05 6.5893562e-05 -6.7246046e-05 -2210.0199 0 Loop time of 1.4918 on 1 procs for 778 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.00788317 -2210.01993404 -2210.01993404 Force two-norm initial, final = 6.68695 1.10118e-07 Force max component initial, final = 6.4036 6.40804e-08 Final line search alpha, max atom move = 1 6.40804e-08 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0878 | 1.0878 | 1.0878 | 0.0 | 72.92 Neigh | 0.20043 | 0.20043 | 0.20043 | 0.0 | 13.44 Comm | 0.058946 | 0.058946 | 0.058946 | 0.0 | 3.95 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.06 Other | | 0.1435 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 170 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710474 -2209.8262 -2209.8262 1186.1722 -245.98942 123.68531 3680.8206 -2209.8262 0 710500 -2209.8295 -2209.8295 -287.88636 18.5738 -510.04757 -372.18531 -2209.8295 0 710600 -2209.8299 -2209.8299 -127.4645 -84.36025 -129.00225 -169.031 -2209.8299 0 710700 -2209.8299 -2209.8299 -2.0340986 -2.0947472 -2.8484858 -1.1590626 -2209.8299 0 710800 -2209.8299 -2209.8299 11.275473 9.3191666 7.9771432 16.530108 -2209.8299 0 710900 -2209.8299 -2209.8299 -0.17568715 -0.61627082 -0.24474454 0.3339539 -2209.8299 0 711000 -2209.8299 -2209.8299 -0.0046201701 0.018226839 0.0023852125 -0.034472562 -2209.8299 0 711100 -2209.8299 -2209.8299 -0.00026873816 0.0016532595 -0.0010326139 -0.0014268601 -2209.8299 0 711200 -2209.8299 -2209.8299 -3.3184107e-05 -0.00011804475 9.4385298e-05 -7.5892865e-05 -2209.8299 0 711300 -2209.8299 -2209.8299 -2.5736458e-06 -2.8199731e-06 -1.1590433e-06 -3.741921e-06 -2209.8299 0 711325 -2209.8299 -2209.8299 4.5035251e-07 7.5704081e-07 -2.2802237e-08 6.1681895e-07 -2209.8299 0 Loop time of 1.59485 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.82616513 -2209.82992581 -2209.82992581 Force two-norm initial, final = 3.65798 9.37578e-10 Force max component initial, final = 3.50809 7.21582e-10 Final line search alpha, max atom move = 1 7.21582e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1979 | 1.1979 | 1.1979 | 0.0 | 75.11 Neigh | 0.17502 | 0.17502 | 0.17502 | 0.0 | 10.97 Comm | 0.062774 | 0.062774 | 0.062774 | 0.0 | 3.94 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.02 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.06 Other | | 0.1579 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 148 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711325 -2209.7952 -2209.7952 205.21106 -30.239611 -3.4123148 649.28509 -2209.7952 0 711400 -2209.7955 -2209.7955 -0.48010163 -0.5647064 6.0316104 -6.9072089 -2209.7955 0 711500 -2209.7955 -2209.7955 4.0250714 5.2195404 7.9207784 -1.0651046 -2209.7955 0 711600 -2209.7955 -2209.7955 3.7592633 17.118536 17.840807 -23.681553 -2209.7955 0 711700 -2209.7955 -2209.7955 -0.049905747 -0.041858131 -0.052456912 -0.055402198 -2209.7955 0 711800 -2209.7955 -2209.7955 -3.8000261e-05 -5.5701605e-05 -2.6406075e-05 -3.1893103e-05 -2209.7955 0 711900 -2209.7955 -2209.7955 -2.4039597e-07 4.7467274e-07 -3.2509821e-08 -1.1633508e-06 -2209.7955 0 711905 -2209.7955 -2209.7955 1.3728502e-07 1.9373103e-07 1.2027729e-07 9.7846735e-08 -2209.7955 0 Loop time of 1.07217 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 = -2209.79519677 -2209.79549162 -2209.79549162 Force two-norm initial, final = 0.680351 3.95981e-10 Force max component initial, final = 0.618871 1.84659e-10 Final line search alpha, max atom move = 1 1.84659e-10 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78987 | 0.78987 | 0.78987 | 0.0 | 73.67 Neigh | 0.13784 | 0.13784 | 0.13784 | 0.0 | 12.86 Comm | 0.042209 | 0.042209 | 0.042209 | 0.0 | 3.94 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.06 Other | | 0.1014 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 711905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711905 -2209.9143 -2209.9143 -654.78724 254.97559 -32.496703 -2186.8406 -2209.9143 0 712000 -2209.9158 -2209.9158 22.962835 -18.817286 68.922315 18.783475 -2209.9158 0 712100 -2209.9159 -2209.9159 1.3817213 1.804526 -1.9607292 4.3013672 -2209.9159 0 712200 -2209.9159 -2209.9159 10.339199 -2.6932803 19.718616 13.992261 -2209.9159 0 712300 -2209.9159 -2209.9159 -0.63394459 0.058760131 -2.0371353 0.076541362 -2209.9159 0 712400 -2209.9159 -2209.9159 0.024989691 -0.0099003301 -0.0076815178 0.092550921 -2209.9159 0 712500 -2209.9159 -2209.9159 0.0050832703 0.00083974222 0.012803991 0.0016060775 -2209.9159 0 712595 -2209.9159 -2209.9159 0.00040885713 0.0069822489 -0.0013318802 -0.0044237973 -2209.9159 0 Loop time of 1.27699 on 1 procs for 690 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.91431247 -2209.9158602 -2209.9158602 Force two-norm initial, final = 2.19154 8.12916e-06 Force max component initial, final = 2.08444 6.6549e-06 Final line search alpha, max atom move = 1 6.6549e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93464 | 0.93464 | 0.93464 | 0.0 | 73.19 Neigh | 0.16833 | 0.16833 | 0.16833 | 0.0 | 13.18 Comm | 0.050622 | 0.050622 | 0.050622 | 0.0 | 3.96 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.06 Other | | 0.1224 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 148 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712595 -2210.1849 -2210.1849 -1581.4981 449.07794 -113.17178 -5080.4004 -2210.1849 0 712600 -2210.1895 -2210.1895 -2045.0513 -982.61847 -1145.52 -4007.0156 -2210.1895 0 712700 -2210.1923 -2210.1923 -180.88779 -105.70766 -105.82501 -331.13068 -2210.1923 0 712800 -2210.1923 -2210.1923 -11.999109 -3.9444201 -7.4908232 -24.562083 -2210.1923 0 712900 -2210.1923 -2210.1923 0.1878679 -0.082823062 -0.50077984 1.1472066 -2210.1923 0 713000 -2210.1923 -2210.1923 -0.62709582 -0.75647565 -0.15246314 -0.97234867 -2210.1923 0 713100 -2210.1923 -2210.1923 0.020208562 0.0010520162 0.020040364 0.039533305 -2210.1923 0 713142 -2210.1923 -2210.1923 0.0014174412 -0.0042160149 0.0020902775 0.0063780609 -2210.1923 0 Loop time of 1.147 on 1 procs for 547 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.18489462 -2210.19230006 -2210.19230006 Force two-norm initial, final = 5.05039 4.7657e-05 Force max component initial, final = 4.84224 1.05883e-05 Final line search alpha, max atom move = 1 1.05883e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78185 | 0.78185 | 0.78185 | 0.0 | 68.17 Neigh | 0.21418 | 0.21418 | 0.21418 | 0.0 | 18.67 Comm | 0.046835 | 0.046835 | 0.046835 | 0.0 | 4.08 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.06 Other | | 0.1033 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 176 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713142 -2210.6109 -2210.6109 -2432.8172 676.88088 -126.04184 -7849.2905 -2210.6109 0 713200 -2210.628 -2210.628 20.367555 -269.98585 282.26323 48.825285 -2210.628 0 713300 -2210.6287 -2210.6287 12.684655 24.813059 28.285228 -15.044322 -2210.6287 0 713400 -2210.6287 -2210.6287 1.4719219 28.793533 -5.2174851 -19.160282 -2210.6287 0 713500 -2210.6287 -2210.6287 -2.2408462 -3.1039074 -1.1133197 -2.5053116 -2210.6287 0 713600 -2210.6288 -2210.6288 -0.73281596 -0.98436827 -0.4651231 -0.74895651 -2210.6288 0 713700 -2210.6288 -2210.6288 0.15378173 0.042581357 0.092362896 0.32640093 -2210.6288 0 713717 -2210.6288 -2210.6288 -0.063410618 -0.10052128 -0.14714843 0.057437858 -2210.6288 0 Loop time of 1.21844 on 1 procs for 575 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.61094371 -2210.62875041 -2210.62875041 Force two-norm initial, final = 7.7984 0.000243043 Force max component initial, final = 7.48039 0.000140208 Final line search alpha, max atom move = 1 0.000140208 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80753 | 0.80753 | 0.80753 | 0.0 | 66.28 Neigh | 0.25349 | 0.25349 | 0.25349 | 0.0 | 20.80 Comm | 0.050944 | 0.050944 | 0.050944 | 0.0 | 4.18 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.06 Other | | 0.1056 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 214 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713717 -2211.1985 -2211.1985 -3271.6371 893.84645 -158.24405 -10550.514 -2211.1985 0 713800 -2211.2304 -2211.2304 -93.543195 -157.63353 -50.088265 -72.907787 -2211.2304 0 713900 -2211.2313 -2211.2313 7.6976148 45.246793 -20.084778 -2.0691706 -2211.2313 0 714000 -2211.2313 -2211.2313 24.692743 -24.193125 63.656184 34.61517 -2211.2313 0 714100 -2211.2313 -2211.2313 3.0520673 3.3545833 3.6891906 2.112428 -2211.2313 0 714200 -2211.2313 -2211.2313 -1.023491 -0.60790349 -1.2243261 -1.2382433 -2211.2313 0 714277 -2211.2313 -2211.2313 0.23071211 0.57708481 0.16001118 -0.04495965 -2211.2313 0 Loop time of 1.15561 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.19851572 -2211.23133767 -2211.23133767 Force two-norm initial, final = 10.4824 0.000639384 Force max component initial, final = 10.0527 0.000549697 Final line search alpha, max atom move = 1 0.000549697 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77146 | 0.77146 | 0.77146 | 0.0 | 66.76 Neigh | 0.23645 | 0.23645 | 0.23645 | 0.0 | 20.46 Comm | 0.047792 | 0.047792 | 0.047792 | 0.0 | 4.14 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.06 Other | | 0.09912 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59641 ave 59641 max 59641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59641 Ave neighs/atom = 514.147 Neighbor list builds = 206 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714277 -2211.955 -2211.955 -4175.4496 962.85379 -203.15851 -13286.044 -2211.955 0 714300 -2212.001 -2212.001 -221.88129 -351.86652 9.3334985 -323.11086 -2212.001 0 714400 -2212.0075 -2212.0075 -102.77435 -17.90037 -6.0546937 -284.36798 -2212.0075 0 714500 -2212.0077 -2212.0077 8.1645032 4.0495312 15.162769 5.2812098 -2212.0077 0 714600 -2212.0077 -2212.0077 4.2720166 13.270545 14.484555 -14.939051 -2212.0077 0 714700 -2212.0077 -2212.0077 -2.2773072 12.335187 -24.490483 5.323374 -2212.0077 0 714800 -2212.0077 -2212.0077 -0.35165303 -0.67368334 -0.62370657 0.24243082 -2212.0077 0 714827 -2212.0077 -2212.0077 -0.41154519 -0.37213013 -0.39896934 -0.4635361 -2212.0077 0 Loop time of 1.24046 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.95498455 -2212.007702 -2212.007702 Force two-norm initial, final = 13.1862 0.00069317 Force max component initial, final = 12.6558 0.000441547 Final line search alpha, max atom move = 1 0.000441547 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76744 | 0.76744 | 0.76744 | 0.0 | 61.87 Neigh | 0.31907 | 0.31907 | 0.31907 | 0.0 | 25.72 Comm | 0.053404 | 0.053404 | 0.053404 | 0.0 | 4.31 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.05 Other | | 0.09979 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 274 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714827 -2212.8883 -2212.8883 -5010.7571 1025.9911 -224.72414 -15833.538 -2212.8883 0 714900 -2212.9638 -2212.9638 -266.43327 -469.9887 214.57701 -543.88811 -2212.9638 0 715000 -2212.9652 -2212.9652 -59.432108 -81.414646 -47.265994 -49.615686 -2212.9652 0 715100 -2212.9652 -2212.9652 -8.1535594 -5.8322809 2.2178801 -20.846278 -2212.9652 0 715200 -2212.9652 -2212.9652 -2.8688208 -6.6290825 -2.122004 0.14462416 -2212.9652 0 715300 -2212.9652 -2212.9652 0.78090599 1.0341179 -0.092408726 1.4010088 -2212.9652 0 715400 -2212.9652 -2212.9652 0.4770413 1.2738427 -0.22424945 0.38153063 -2212.9652 0 715500 -2212.9652 -2212.9652 0.09894905 0.61121653 0.20057105 -0.51494044 -2212.9652 0 715600 -2212.9652 -2212.9652 -0.038627285 -0.073795194 -0.21841666 0.17633 -2212.9652 0 715672 -2212.9652 -2212.9652 -0.033711079 -0.042617754 -0.11412777 0.055612284 -2212.9652 0 Loop time of 1.61413 on 1 procs for 845 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.88828874 -2212.96524158 -2212.96524158 Force two-norm initial, final = 15.7148 0.000139292 Force max component initial, final = 15.0774 0.000108639 Final line search alpha, max atom move = 1 0.000108639 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1753 | 1.1753 | 1.1753 | 0.0 | 72.81 Neigh | 0.22506 | 0.22506 | 0.22506 | 0.0 | 13.94 Comm | 0.063477 | 0.063477 | 0.063477 | 0.0 | 3.93 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.06 Other | | 0.1492 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59678 ave 59678 max 59678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59678 Ave neighs/atom = 514.466 Neighbor list builds = 192 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 : 715672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715672 -2214.0044 -2214.0044 -5857.2695 966.00052 -213.93027 -18323.879 -2214.0044 0 715700 -2214.0983 -2214.0983 166.39952 158.24133 216.18998 124.76724 -2214.0983 0 715800 -2214.1095 -2214.1095 -18.360272 51.718084 -129.78994 22.991041 -2214.1095 0 715900 -2214.1096 -2214.1096 -32.063983 -1.7887307 -25.912782 -68.490437 -2214.1096 0 716000 -2214.1096 -2214.1096 3.8886553 14.009944 3.176344 -5.5203217 -2214.1096 0 716100 -2214.1096 -2214.1096 2.1857281 3.3485056 2.2250551 0.98362356 -2214.1096 0 716200 -2214.1096 -2214.1096 1.7380202 -1.5850321 0.92131446 5.8777783 -2214.1096 0 716300 -2214.1096 -2214.1096 0.13673397 0.34982759 -0.26260313 0.32297746 -2214.1096 0 716400 -2214.1096 -2214.1096 0.00029412332 0.001949076 -0.00090885253 -0.00015785347 -2214.1096 0 716500 -2214.1096 -2214.1096 1.4054528e-05 -0.00010405723 0.00022067064 -7.4449826e-05 -2214.1096 0 716584 -2214.1096 -2214.1096 1.797083e-07 2.1046815e-07 -5.279502e-08 3.8145176e-07 -2214.1096 0 Loop time of 1.7784 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.00442408 -2214.10963879 -2214.10963879 Force two-norm initial, final = 18.1788 4.47186e-10 Force max component initial, final = 17.4418 3.63093e-10 Final line search alpha, max atom move = 1 3.63093e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2607 | 1.2607 | 1.2607 | 0.0 | 70.89 Neigh | 0.28547 | 0.28547 | 0.28547 | 0.0 | 16.05 Comm | 0.070635 | 0.070635 | 0.070635 | 0.0 | 3.97 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.06 Other | | 0.1603 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 240 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716584 -2215.3045 -2215.3045 -6668.89 778.7692 -176.7507 -20608.689 -2215.3045 0 716600 -2215.4186 -2215.4186 -1460.4048 -3668.861 1212.5944 -1924.9477 -2215.4186 0 716700 -2215.44 -2215.44 -363.49028 -260.944 -192.78829 -636.73857 -2215.44 0 716800 -2215.4405 -2215.4405 -15.126945 -57.135118 20.697574 -8.943291 -2215.4405 0 716900 -2215.4405 -2215.4405 -4.8198858 -8.5322444 2.1386879 -8.0661007 -2215.4405 0 717000 -2215.4405 -2215.4405 1.3205041 -2.3763304 5.4599557 0.87788711 -2215.4405 0 717066 -2215.4405 -2215.4405 -0.033693633 -0.82136296 -0.39593064 1.1162127 -2215.4405 0 Loop time of 1.10723 on 1 procs for 482 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.30454188 -2215.44049873 -2215.44049873 Force two-norm initial, final = 20.4383 0.00172567 Force max component initial, final = 19.6075 0.00106201 Final line search alpha, max atom move = 1 0.00106201 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67191 | 0.67191 | 0.67191 | 0.0 | 60.68 Neigh | 0.30095 | 0.30095 | 0.30095 | 0.0 | 27.18 Comm | 0.047271 | 0.047271 | 0.047271 | 0.0 | 4.27 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.05 Other | | 0.08642 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 251 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717066 -2216.7774 -2216.7774 -7414.8139 445.28847 -98.216887 -22591.513 -2216.7774 0 717100 -2216.9307 -2216.9307 -6895.8179 -2066.9748 -8429.5771 -10190.902 -2216.9307 0 717200 -2216.9425 -2216.9425 138.6495 137.40862 177.01808 101.52182 -2216.9425 0 717300 -2216.9429 -2216.9429 6.7450889 5.5246807 4.504123 10.206463 -2216.9429 0 717400 -2216.943 -2216.943 -27.834072 -32.578882 -44.669058 -6.2542762 -2216.943 0 717500 -2216.943 -2216.943 0.013052067 1.0474383 -1.0416156 0.03333343 -2216.943 0 717600 -2216.943 -2216.943 -0.18965715 -0.52225751 -0.19528939 0.14857545 -2216.943 0 717700 -2216.943 -2216.943 -0.037553471 -0.080682682 -0.0042215256 -0.027756205 -2216.943 0 717800 -2216.943 -2216.943 0.00056254776 0.0019141797 0.0030974762 -0.0033240126 -2216.943 0 717836 -2216.943 -2216.943 0.010707477 -0.015324632 0.031887607 0.015559455 -2216.943 0 Loop time of 1.55596 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.77736664 -2216.94297676 -2216.94297676 Force two-norm initial, final = 22.3949 3.68422e-05 Force max component initial, final = 21.4828 3.03075e-05 Final line search alpha, max atom move = 1 3.03075e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0865 | 1.0865 | 1.0865 | 0.0 | 69.83 Neigh | 0.26645 | 0.26645 | 0.26645 | 0.0 | 17.12 Comm | 0.0622 | 0.0622 | 0.0622 | 0.0 | 4.00 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.06 Other | | 0.1397 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 222 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717836 -2218.3885 -2218.3885 -7824.4774 -68.356513 167.90949 -23572.985 -2218.3885 0 717900 -2218.5687 -2218.5687 -1733.0572 -3925.4021 1288.2184 -2561.988 -2218.5687 0 718000 -2218.574 -2218.574 33.515407 144.52633 -117.68462 73.704517 -2218.574 0 718100 -2218.5746 -2218.5746 122.13836 170.13747 145.69907 50.578539 -2218.5746 0 718200 -2218.5746 -2218.5746 -14.051752 -2.8106124 -35.680045 -3.6645987 -2218.5746 0 718300 -2218.5746 -2218.5746 -3.2280879 -11.138503 -5.8988949 7.3531342 -2218.5746 0 718400 -2218.5746 -2218.5746 -0.014920691 0.061436363 -0.1385945 0.032396067 -2218.5746 0 718500 -2218.5746 -2218.5746 -0.004169093 -0.0025201868 0.0034932332 -0.013480325 -2218.5746 0 718600 -2218.5746 -2218.5746 -2.4361041e-06 -2.5364441e-06 -2.4271561e-06 -2.3447122e-06 -2218.5746 0 718700 -2218.5746 -2218.5746 -2.037693e-07 -1.3457286e-07 -4.0907939e-07 -6.7655638e-08 -2218.5746 0 718757 -2218.5746 -2218.5746 -1.9820111e-08 -1.687942e-08 -2.0257271e-08 -2.2323643e-08 -2218.5746 0 Loop time of 1.85092 on 1 procs for 921 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.38854038 -2218.57460654 -2218.57460654 Force two-norm initial, final = 23.3902 4.08402e-11 Force max component initial, final = 22.4035 2.12174e-11 Final line search alpha, max atom move = 1 2.12174e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2826 | 1.2826 | 1.2826 | 0.0 | 69.30 Neigh | 0.32829 | 0.32829 | 0.32829 | 0.0 | 17.74 Comm | 0.074542 | 0.074542 | 0.074542 | 0.0 | 4.03 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.06 Other | | 0.1642 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 283 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718757 -2220.0606 -2220.0606 -8028.6549 -930.01625 435.18704 -23591.135 -2220.0606 0 718800 -2220.2364 -2220.2364 -248.06969 -239.99338 -114.13074 -390.08495 -2220.2364 0 718900 -2220.2491 -2220.2491 -149.7098 -13.399348 -146.86223 -288.86783 -2220.2491 0 719000 -2220.2494 -2220.2494 -88.238052 -129.76769 -76.320909 -58.625561 -2220.2494 0 719100 -2220.2494 -2220.2494 1.3338438 4.4504838 3.4113881 -3.8603405 -2220.2494 0 719200 -2220.2494 -2220.2494 3.0245765 4.0518986 3.9847884 1.0370426 -2220.2494 0 719300 -2220.2494 -2220.2494 0.28497475 1.0158531 0.46697682 -0.62790566 -2220.2494 0 719400 -2220.2494 -2220.2494 -0.0099794366 -0.030966442 0.045703928 -0.044675796 -2220.2494 0 719500 -2220.2494 -2220.2494 -3.2925261e-05 -0.00017174048 -0.00027903573 0.00035200043 -2220.2494 0 719600 -2220.2494 -2220.2494 -5.4472538e-07 1.3817242e-05 -1.5456998e-05 5.5797687e-09 -2220.2494 0 719665 -2220.2494 -2220.2494 -3.980967e-07 -5.4592092e-07 -3.8295432e-07 -2.6541487e-07 -2220.2494 0 Loop time of 1.84776 on 1 procs for 908 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.06059873 -2220.24942697 -2220.24942697 Force two-norm initial, final = 23.4412 7.41891e-10 Force max component initial, final = 22.4078 5.18184e-10 Final line search alpha, max atom move = 1 5.18184e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3047 | 1.3047 | 1.3047 | 0.0 | 70.61 Neigh | 0.29964 | 0.29964 | 0.29964 | 0.0 | 16.22 Comm | 0.073557 | 0.073557 | 0.073557 | 0.0 | 3.98 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.06 Other | | 0.1685 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59878 ave 59878 max 59878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59878 Ave neighs/atom = 516.19 Neighbor list builds = 255 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719665 -2221.6621 -2221.6621 -7567.4193 -1904.0391 989.58099 -21787.8 -2221.6621 0 719700 -2221.8111 -2221.8111 -853.54533 -218.89186 -2201.5035 -140.2406 -2221.8111 0 719800 -2221.8249 -2221.8249 -12.319523 1.0097642 4.0695612 -42.037895 -2221.8249 0 719900 -2221.8249 -2221.8249 2.0357523 -1.2585752 1.6303706 5.7354615 -2221.8249 0 720000 -2221.8249 -2221.8249 -3.0841482 -5.0184998 -3.7337073 -0.50023752 -2221.8249 0 720100 -2221.8249 -2221.8249 0.063959048 0.12159342 -0.047198717 0.11748245 -2221.8249 0 720176 -2221.8249 -2221.8249 -0.0079881513 -0.0042304804 -0.022571389 0.0028374154 -2221.8249 0 Loop time of 1.0895 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.66207561 -2221.82492496 -2221.82492496 Force two-norm initial, final = 21.7432 2.47835e-05 Force max component initial, final = 20.6832 2.14162e-05 Final line search alpha, max atom move = 1 2.14162e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71217 | 0.71217 | 0.71217 | 0.0 | 65.37 Neigh | 0.24007 | 0.24007 | 0.24007 | 0.0 | 22.03 Comm | 0.045118 | 0.045118 | 0.045118 | 0.0 | 4.14 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.05 Other | | 0.09141 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59931 ave 59931 max 59931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59931 Ave neighs/atom = 516.647 Neighbor list builds = 202 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720176 -2222.9992 -2222.9992 -6248.4941 -2956.2498 1855.9449 -17645.177 -2222.9992 0 720200 -2223.0958 -2223.0958 1366.9945 874.38624 1329.3268 1897.2705 -2223.0958 0 720300 -2223.1056 -2223.1056 -189.16626 -216.08781 -162.94581 -188.46515 -2223.1056 0 720400 -2223.1059 -2223.1059 -44.516936 -31.523383 -49.846003 -52.181423 -2223.1059 0 720500 -2223.1059 -2223.1059 1.5980905 0.90688624 -5.4439152 9.3313004 -2223.1059 0 720600 -2223.106 -2223.106 -2.0887789 0.34220354 -4.7547568 -1.8537835 -2223.106 0 720700 -2223.106 -2223.106 0.52151519 1.3540567 0.20579297 0.004695908 -2223.106 0 720736 -2223.106 -2223.106 0.12839077 0.58074995 -0.12063417 -0.074943465 -2223.106 0 Loop time of 1.16515 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.99919192 -2223.10595965 -2223.10595965 Force two-norm initial, final = 17.8572 0.000798873 Force max component initial, final = 16.7421 0.000550796 Final line search alpha, max atom move = 1 0.000550796 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76959 | 0.76959 | 0.76959 | 0.0 | 66.05 Neigh | 0.24668 | 0.24668 | 0.24668 | 0.0 | 21.17 Comm | 0.048209 | 0.048209 | 0.048209 | 0.0 | 4.14 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.07 Other | | 0.09974 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60023 ave 60023 max 60023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60023 Ave neighs/atom = 517.44 Neighbor list builds = 226 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720736 -2223.8567 -2223.8567 -3952.2853 -3923.142 2978.7445 -10912.458 -2223.8567 0 720800 -2223.8977 -2223.8977 191.29245 379.58994 -871.75527 1066.0427 -2223.8977 0 720900 -2223.8987 -2223.8987 -42.505622 -160.85086 -94.516976 127.85097 -2223.8987 0 721000 -2223.8987 -2223.8987 15.488138 31.065587 23.789507 -8.3906804 -2223.8987 0 721100 -2223.8987 -2223.8987 -0.26826981 -0.72922905 1.98168 -2.0572603 -2223.8987 0 721200 -2223.8987 -2223.8987 0.060579012 -0.24837025 0.20393248 0.2261748 -2223.8987 0 721300 -2223.8987 -2223.8987 0.0037176109 0.022727212 0.014711079 -0.026285458 -2223.8987 0 721400 -2223.8987 -2223.8987 -0.045775412 -0.038454567 -0.10754834 0.0086766738 -2223.8987 0 721500 -2223.8987 -2223.8987 0.00063901713 0.0010511313 0.00097055435 -0.00010463427 -2223.8987 0 721600 -2223.8987 -2223.8987 1.2092032e-07 1.0633315e-07 1.2571499e-07 1.3071282e-07 -2223.8987 0 721656 -2223.8987 -2223.8987 -1.5233339e-07 1.0827601e-07 9.2015622e-09 -5.7447773e-07 -2223.8987 0 Loop time of 1.82485 on 1 procs for 920 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.85673276 -2223.89874754 -2223.89874754 Force two-norm initial, final = 11.8422 5.8695e-10 Force max component initial, final = 10.3499 5.44894e-10 Final line search alpha, max atom move = 1 5.44894e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3018 | 1.3018 | 1.3018 | 0.0 | 71.34 Neigh | 0.28329 | 0.28329 | 0.28329 | 0.0 | 15.52 Comm | 0.072447 | 0.072447 | 0.072447 | 0.0 | 3.97 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.06 Other | | 0.166 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 Neighbor list builds = 246 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721656 -2224.1003 -2224.1003 -1153.552 -4702.4343 4072.0228 -2830.2445 -2224.1003 0 721700 -2224.1051 -2224.1051 -80.034841 -163.26088 -112.8568 36.013155 -2224.1051 0 721800 -2224.1053 -2224.1053 32.545495 45.137207 63.714204 -11.214925 -2224.1053 0 721900 -2224.1054 -2224.1054 -42.363491 -36.370419 -67.939939 -22.780116 -2224.1054 0 722000 -2224.1054 -2224.1054 0.37113354 -3.1065327 -6.0392205 10.259154 -2224.1054 0 722100 -2224.1054 -2224.1054 0.37689416 0.076979531 -0.066492147 1.1201951 -2224.1054 0 722197 -2224.1054 -2224.1054 0.070095299 0.34408876 0.14988773 -0.28369059 -2224.1054 0 Loop time of 1.16005 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.10029944 -2224.10540471 -2224.10540471 Force two-norm initial, final = 6.57484 0.000452841 Force max component initial, final = 4.45895 0.000326306 Final line search alpha, max atom move = 1 0.000326306 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76921 | 0.76921 | 0.76921 | 0.0 | 66.31 Neigh | 0.24197 | 0.24197 | 0.24197 | 0.0 | 20.86 Comm | 0.047985 | 0.047985 | 0.047985 | 0.0 | 4.14 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.06 Other | | 0.1001 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 208 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722197 -2223.7684 -2223.7684 1684.5682 -4816.2321 4858.2184 5011.7183 -2223.7684 0 722200 -2223.7701 -2223.7701 893.87883 -757.95528 227.79445 3211.7973 -2223.7701 0 722300 -2223.778 -2223.778 46.147581 73.992489 165.83429 -101.38403 -2223.778 0 722400 -2223.7781 -2223.7781 68.948864 68.058986 140.18739 -1.3997835 -2223.7781 0 722500 -2223.7781 -2223.7781 -2.7608775 -4.1823488 0.65196628 -4.75225 -2223.7781 0 722600 -2223.7781 -2223.7781 -0.15788276 -0.19183362 -0.20055769 -0.081256977 -2223.7781 0 722700 -2223.7781 -2223.7781 -0.00089694991 -0.010822007 0.0021945689 0.0059365878 -2223.7781 0 722774 -2223.7781 -2223.7781 -0.0064205043 -0.010553026 -0.0042218538 -0.004486633 -2223.7781 0 Loop time of 1.2248 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.76835079 -2223.77813934 -2223.77813934 Force two-norm initial, final = 8.2059 1.30122e-05 Force max component initial, final = 4.75191 1.00091e-05 Final line search alpha, max atom move = 1 1.00091e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80157 | 0.80157 | 0.80157 | 0.0 | 65.44 Neigh | 0.26796 | 0.26796 | 0.26796 | 0.0 | 21.88 Comm | 0.050413 | 0.050413 | 0.050413 | 0.0 | 4.12 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.05 Other | | 0.104 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60062 ave 60062 max 60062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60062 Ave neighs/atom = 517.776 Neighbor list builds = 224 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722774 -2223.0499 -2223.0499 3738.5575 -4520.4987 5044.7143 10691.457 -2223.0499 0 722800 -2223.0817 -2223.0817 -381.35708 -754.82164 48.765147 -438.01476 -2223.0817 0 722900 -2223.0849 -2223.0849 -14.579158 -3.5234283 -48.20957 7.9955228 -2223.0849 0 723000 -2223.0849 -2223.0849 0.53405973 29.820506 -18.850318 -9.3680085 -2223.0849 0 723100 -2223.0849 -2223.0849 -1.4217754 -3.0381019 -1.3291062 0.10188204 -2223.0849 0 723200 -2223.0849 -2223.0849 -0.21489721 -0.79913525 0.27225109 -0.11780746 -2223.0849 0 723286 -2223.0849 -2223.0849 1.3892858 1.4800344 1.4238584 1.2639646 -2223.0849 0 Loop time of 1.07265 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.04986994 -2223.08493194 -2223.08493194 Force two-norm initial, final = 12.4381 0.00230701 Force max component initial, final = 10.1381 0.00140402 Final line search alpha, max atom move = 1 0.00140402 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69053 | 0.69053 | 0.69053 | 0.0 | 64.38 Neigh | 0.24896 | 0.24896 | 0.24896 | 0.0 | 23.21 Comm | 0.044756 | 0.044756 | 0.044756 | 0.0 | 4.17 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.05 Other | | 0.0877 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59990 ave 59990 max 59990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59990 Ave neighs/atom = 517.155 Neighbor list builds = 222 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 : 723286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723286 -2222.1611 -2222.1611 4859.5404 -4005.0483 4885.8686 13697.801 -2222.1611 0 723300 -2222.2048 -2222.2048 680.2494 7.8604139 1399.9127 632.97506 -2222.2048 0 723400 -2222.2153 -2222.2153 -131.1942 -25.736711 -42.48808 -325.35782 -2222.2153 0 723500 -2222.2153 -2222.2153 -10.1564 -4.8594802 -19.478945 -6.1307755 -2222.2153 0 723600 -2222.2154 -2222.2154 -0.71612714 -1.1663727 -2.2501221 1.2681134 -2222.2154 0 723700 -2222.2154 -2222.2154 -1.9030843 -0.57679977 -1.9033447 -3.2291083 -2222.2154 0 723722 -2222.2154 -2222.2154 0.4015531 0.15083714 0.41086947 0.64295269 -2222.2154 0 Loop time of 0.971803 on 1 procs for 436 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 = -2222.16105353 -2222.21535145 -2222.21535145 Force two-norm initial, final = 14.8861 0.00101609 Force max component initial, final = 12.9915 0.000609764 Final line search alpha, max atom move = 1 0.000609764 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62521 | 0.62521 | 0.62521 | 0.0 | 64.33 Neigh | 0.22376 | 0.22376 | 0.22376 | 0.0 | 23.02 Comm | 0.040793 | 0.040793 | 0.040793 | 0.0 | 4.20 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.06 Other | | 0.08136 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59942 ave 59942 max 59942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59942 Ave neighs/atom = 516.741 Neighbor list builds = 192 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723722 -2221.2661 -2221.2661 5038.5151 -3430.3386 4315.5938 14230.29 -2221.2661 0 723800 -2221.3217 -2221.3217 76.702504 -261.44366 761.22405 -269.67289 -2221.3217 0 723900 -2221.3232 -2221.3232 -11.263068 11.900713 -73.480179 27.790261 -2221.3232 0 724000 -2221.3232 -2221.3232 -8.46957 -4.7966177 -17.727949 -2.8841433 -2221.3232 0 724100 -2221.3232 -2221.3232 -5.7049298 -6.119307 -2.538242 -8.4572405 -2221.3232 0 724200 -2221.3232 -2221.3232 0.20263732 -0.44803706 1.9999824 -0.94403338 -2221.3232 0 724300 -2221.3232 -2221.3232 0.10669908 -0.38232957 0.11900746 0.58341935 -2221.3232 0 724400 -2221.3232 -2221.3232 0.010784917 0.087979864 -0.036578255 -0.019046858 -2221.3232 0 724405 -2221.3232 -2221.3232 -0.030702998 -0.03467945 -0.11831172 0.060882178 -2221.3232 0 Loop time of 1.38654 on 1 procs for 683 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.26609493 -2221.32319462 -2221.32319462 Force two-norm initial, final = 15.0844 0.000133025 Force max component initial, final = 13.5002 0.000112264 Final line search alpha, max atom move = 1 0.000112264 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93574 | 0.93574 | 0.93574 | 0.0 | 67.49 Neigh | 0.27426 | 0.27426 | 0.27426 | 0.0 | 19.78 Comm | 0.05648 | 0.05648 | 0.05648 | 0.0 | 4.07 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.06 Other | | 0.1191 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59926 ave 59926 max 59926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59926 Ave neighs/atom = 516.603 Neighbor list builds = 238 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724405 -2220.4611 -2220.4611 4628.9747 -2816.8901 3618.3955 13085.419 -2220.4611 0 724500 -2220.5086 -2220.5086 300.56304 789.45671 -581.35941 693.59182 -2220.5086 0 724600 -2220.509 -2220.509 -17.885927 -29.829209 -23.257236 -0.57133692 -2220.509 0 724700 -2220.509 -2220.509 3.9914255 4.3623528 -3.2305301 10.842454 -2220.509 0 724800 -2220.509 -2220.509 0.86403748 1.0513824 0.77889602 0.76183404 -2220.509 0 724900 -2220.509 -2220.509 -0.07143497 -0.1806564 -0.05575683 0.022108323 -2220.509 0 725000 -2220.509 -2220.509 -0.0047348448 -0.023329476 0.0010631752 0.0080617668 -2220.509 0 725017 -2220.509 -2220.509 0.018379127 -0.0099881713 0.038605313 0.02652024 -2220.509 0 Loop time of 1.25172 on 1 procs for 612 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.46109003 -2220.50899627 -2220.50899627 Force two-norm initial, final = 13.7135 4.68207e-05 Force max component initial, final = 12.4176 3.66427e-05 Final line search alpha, max atom move = 1 3.66427e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86568 | 0.86568 | 0.86568 | 0.0 | 69.16 Neigh | 0.22213 | 0.22213 | 0.22213 | 0.0 | 17.75 Comm | 0.05048 | 0.05048 | 0.05048 | 0.0 | 4.03 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.06 Other | | 0.1125 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 189 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 : 725017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725017 -2219.7982 -2219.7982 3881.6381 -2131.9621 2876.8191 10900.057 -2219.7982 0 725100 -2219.8314 -2219.8314 -373.21268 -697.07291 -173.80769 -248.75743 -2219.8314 0 725200 -2219.8316 -2219.8316 -37.466103 -33.212497 -10.475121 -68.710691 -2219.8316 0 725300 -2219.8316 -2219.8316 -1.2880717 -3.2608302 -5.4196698 4.8162849 -2219.8316 0 725368 -2219.8316 -2219.8316 0.83021781 0.69840601 1.0980714 0.69417604 -2219.8316 0 Loop time of 0.778829 on 1 procs for 351 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 = -2219.79817273 -2219.83161133 -2219.83161133 Force two-norm initial, final = 11.3524 0.00154959 Force max component initial, final = 10.3465 0.0010425 Final line search alpha, max atom move = 1 0.0010425 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4801 | 0.4801 | 0.4801 | 0.0 | 61.64 Neigh | 0.20346 | 0.20346 | 0.20346 | 0.0 | 26.12 Comm | 0.033271 | 0.033271 | 0.033271 | 0.0 | 4.27 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.05 Other | | 0.06153 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59882 ave 59882 max 59882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59882 Ave neighs/atom = 516.224 Neighbor list builds = 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 : 725368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725368 -2219.3031 -2219.3031 2880.9241 -1587.3886 2051.6814 8178.4795 -2219.3031 0 725400 -2219.3206 -2219.3206 -1862.1928 -3328.2845 -1847.9441 -410.34983 -2219.3206 0 725500 -2219.3222 -2219.3222 -15.847712 -390.78996 177.7641 165.48272 -2219.3222 0 725600 -2219.3222 -2219.3222 -46.281904 -56.119562 -46.530176 -36.195973 -2219.3222 0 725700 -2219.3222 -2219.3222 -1.0422594 -2.1004073 2.9689616 -3.9953326 -2219.3222 0 725800 -2219.3222 -2219.3222 0.050607914 0.47175505 -0.038477325 -0.28145398 -2219.3222 0 725900 -2219.3222 -2219.3222 0.10556765 0.26492257 0.13615976 -0.084379394 -2219.3222 0 726000 -2219.3222 -2219.3222 0.032953946 0.16206211 -0.029950689 -0.033249578 -2219.3222 0 726100 -2219.3222 -2219.3222 -0.018873219 -0.020429352 -0.019016826 -0.017173479 -2219.3222 0 726200 -2219.3222 -2219.3222 -0.00049921331 -0.00054290612 -0.00054373943 -0.00041099436 -2219.3222 0 726296 -2219.3222 -2219.3222 1.7875209e-07 3.2682929e-07 7.2806958e-07 -5.1864259e-07 -2219.3222 0 Loop time of 1.75245 on 1 procs for 928 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.30310418 -2219.3222352 -2219.3222352 Force two-norm initial, final = 8.49213 9.09166e-10 Force max component initial, final = 7.76489 6.91357e-10 Final line search alpha, max atom move = 1 6.91357e-10 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3092 | 1.3092 | 1.3092 | 0.0 | 74.71 Neigh | 0.20534 | 0.20534 | 0.20534 | 0.0 | 11.72 Comm | 0.068115 | 0.068115 | 0.068115 | 0.0 | 3.89 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.06 Other | | 0.1685 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59807 ave 59807 max 59807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59807 Ave neighs/atom = 515.578 Neighbor list builds = 179 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726296 -2218.9892 -2218.9892 1800.7821 -1032.8547 1252.437 5182.7639 -2218.9892 0 726300 -2218.9915 -2218.9915 -4576.5312 -7245.1363 -6967.2144 482.75712 -2218.9915 0 726400 -2218.997 -2218.997 -59.088445 -36.993548 -139.26625 -1.0055374 -2218.997 0 726500 -2218.9971 -2218.9971 -40.786652 -72.246506 -48.096536 -2.0169138 -2218.9971 0 726600 -2218.9971 -2218.9971 -2.9845201 -2.4046626 -2.5716794 -3.9772183 -2218.9971 0 726700 -2218.9971 -2218.9971 0.035599113 -0.058803228 0.2715368 -0.10593623 -2218.9971 0 726800 -2218.9971 -2218.9971 -0.20900605 -0.12738186 -0.2507598 -0.2488765 -2218.9971 0 726900 -2218.9971 -2218.9971 -0.24490026 -0.034006129 -0.50866916 -0.19202548 -2218.9971 0 727000 -2218.9971 -2218.9971 -0.061487605 -0.78975475 0.2692218 0.33607013 -2218.9971 0 727100 -2218.9971 -2218.9971 0.0020159974 -0.0024581509 0.0088419295 -0.00033578632 -2218.9971 0 727200 -2218.9971 -2218.9971 4.8771563e-05 0.00015203946 -3.1393789e-05 2.5669015e-05 -2218.9971 0 727300 -2218.9971 -2218.9971 1.2803293e-06 5.8736372e-06 -6.6092157e-06 4.5765664e-06 -2218.9971 0 727398 -2218.9971 -2218.9971 -7.1188837e-08 -5.686459e-08 -6.7359195e-07 5.1689003e-07 -2218.9971 0 Loop time of 1.97837 on 1 procs for 1102 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.98915641 -2218.99707717 -2218.99707717 Force two-norm initial, final = 5.38065 9.67173e-10 Force max component initial, final = 4.92154 6.39704e-10 Final line search alpha, max atom move = 1 6.39704e-10 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5154 | 1.5154 | 1.5154 | 0.0 | 76.60 Neigh | 0.19056 | 0.19056 | 0.19056 | 0.0 | 9.63 Comm | 0.076172 | 0.076172 | 0.076172 | 0.0 | 3.85 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.01 Modify | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.06 Other | | 0.1946 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 164 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727398 -2218.8606 -2218.8606 744.958 -425.58027 510.44582 2150.0084 -2218.8606 0 727400 -2218.8607 -2218.8607 86.22209 460.05641 219.41922 -420.80936 -2218.8607 0 727500 -2218.8622 -2218.8622 -12.904461 -41.209139 -10.350568 12.846324 -2218.8622 0 727600 -2218.8622 -2218.8622 17.853605 25.57595 33.28446 -5.2995946 -2218.8622 0 727700 -2218.8622 -2218.8622 -0.74490648 0.4851022 -1.4660055 -1.2538161 -2218.8622 0 727800 -2218.8622 -2218.8622 0.2739424 0.18866762 0.63778973 -0.0046301452 -2218.8622 0 727900 -2218.8622 -2218.8622 0.2780668 0.33418878 0.38872273 0.11128888 -2218.8622 0 728000 -2218.8622 -2218.8622 0.14524273 0.086089513 0.13311509 0.2165236 -2218.8622 0 728021 -2218.8622 -2218.8622 -0.17321658 -0.17860281 -0.34465753 0.0036106043 -2218.8622 0 Loop time of 1.1852 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.86064957 -2218.86220849 -2218.86220849 Force two-norm initial, final = 2.24136 0.000447384 Force max component initial, final = 2.04187 0.000327336 Final line search alpha, max atom move = 1 0.000327336 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86459 | 0.86459 | 0.86459 | 0.0 | 72.95 Neigh | 0.16001 | 0.16001 | 0.16001 | 0.0 | 13.50 Comm | 0.046825 | 0.046825 | 0.046825 | 0.0 | 3.95 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.06 Other | | 0.1128 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728021 -2218.9193 -2218.9193 -311.86551 143.86336 -186.53323 -892.92666 -2218.9193 0 728100 -2218.9197 -2218.9197 11.72843 39.371949 -3.7533794 -0.43327956 -2218.9197 0 728200 -2218.9197 -2218.9197 -2.6178899 -6.352825 -4.5364067 3.0355619 -2218.9197 0 728300 -2218.9197 -2218.9197 2.5542788 -3.3410529 -1.9339484 12.937838 -2218.9197 0 728400 -2218.9197 -2218.9197 0.76683251 1.703389 2.0203602 -1.4232517 -2218.9197 0 728500 -2218.9197 -2218.9197 -0.056143257 0.11951466 -0.42078171 0.13283728 -2218.9197 0 728600 -2218.9197 -2218.9197 5.7545047e-05 -0.00044670408 0.000975157 -0.00035581779 -2218.9197 0 728700 -2218.9197 -2218.9197 1.3916366e-05 0.00013847468 -4.01743e-06 -9.2708152e-05 -2218.9197 0 728778 -2218.9197 -2218.9197 3.3710358e-06 3.3415655e-06 2.649776e-06 4.121766e-06 -2218.9197 0 Loop time of 1.39961 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.91928135 -2218.91971393 -2218.91971393 Force two-norm initial, final = 0.943175 5.84789e-09 Force max component initial, final = 0.848054 3.91464e-09 Final line search alpha, max atom move = 1 3.91464e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0509 | 1.0509 | 1.0509 | 0.0 | 75.09 Neigh | 0.15646 | 0.15646 | 0.15646 | 0.0 | 11.18 Comm | 0.054361 | 0.054361 | 0.054361 | 0.0 | 3.88 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.06 Other | | 0.1368 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59771 ave 59771 max 59771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59771 Ave neighs/atom = 515.267 Neighbor list builds = 134 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728778 -2219.1644 -2219.1644 -1355.1805 738.05288 -953.02116 -3850.5734 -2219.1644 0 728800 -2219.1683 -2219.1683 7.7482305 76.507928 -12.171833 -41.091404 -2219.1683 0 728900 -2219.1689 -2219.1689 45.645116 85.669569 37.185426 14.080353 -2219.1689 0 729000 -2219.1689 -2219.1689 19.812989 22.259504 36.873292 0.30617177 -2219.1689 0 729100 -2219.1689 -2219.1689 -0.20684556 -4.3022877 0.82674014 2.8550108 -2219.1689 0 729200 -2219.1689 -2219.1689 -0.027644942 0.16980751 -0.099620354 -0.15312198 -2219.1689 0 729300 -2219.1689 -2219.1689 0.012078505 -0.2059433 0.090980989 0.15119782 -2219.1689 0 729400 -2219.1689 -2219.1689 0.050164525 0.0047530996 -0.055082595 0.20082307 -2219.1689 0 729498 -2219.1689 -2219.1689 0.0004878497 0.0028913574 -0.0001105813 -0.001317227 -2219.1689 0 Loop time of 1.377 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.16435173 -2219.16887963 -2219.16887963 Force two-norm initial, final = 3.99255 2.08484e-05 Force max component initial, final = 3.657 4.78493e-06 Final line search alpha, max atom move = 1 4.78493e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0156 | 1.0156 | 1.0156 | 0.0 | 73.75 Neigh | 0.17314 | 0.17314 | 0.17314 | 0.0 | 12.57 Comm | 0.054151 | 0.054151 | 0.054151 | 0.0 | 3.93 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.06 Other | | 0.1331 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59729 ave 59729 max 59729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59729 Ave neighs/atom = 514.905 Neighbor list builds = 152 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729498 -2219.5931 -2219.5931 -2230.886 1327.2378 -1531.1462 -6488.7495 -2219.5931 0 729500 -2219.594 -2219.594 -1086.5582 -1879.6421 -1359.8406 -20.191799 -2219.594 0 729600 -2219.6062 -2219.6062 12.3821 45.615381 38.267948 -46.73703 -2219.6062 0 729700 -2219.6063 -2219.6063 6.302837 -16.045195 39.551277 -4.5975704 -2219.6063 0 729800 -2219.6063 -2219.6063 0.0096081474 8.1861645 -11.864048 3.706708 -2219.6063 0 729900 -2219.6063 -2219.6063 -2.1886749 -3.4934982 -0.97963521 -2.0928913 -2219.6063 0 730000 -2219.6063 -2219.6063 -0.094538222 -0.095569845 0.36610651 -0.55415133 -2219.6063 0 730100 -2219.6063 -2219.6063 -0.006131301 -0.013869249 -0.0045653432 4.0688658e-05 -2219.6063 0 730200 -2219.6063 -2219.6063 -2.9055503e-05 -7.2371936e-05 -4.5849068e-05 3.1054496e-05 -2219.6063 0 730294 -2219.6063 -2219.6063 -6.7107081e-07 -8.6646297e-07 -7.4704043e-07 -3.9970902e-07 -2219.6063 0 Loop time of 1.49566 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.59312388 -2219.60629069 -2219.60629069 Force two-norm initial, final = 6.73175 1.15468e-09 Force max component initial, final = 6.16201 8.22685e-10 Final line search alpha, max atom move = 1 8.22685e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0929 | 1.0929 | 1.0929 | 0.0 | 73.07 Neigh | 0.2025 | 0.2025 | 0.2025 | 0.0 | 13.54 Comm | 0.058964 | 0.058964 | 0.058964 | 0.0 | 3.94 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.06 Other | | 0.1402 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59769 ave 59769 max 59769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59769 Ave neighs/atom = 515.25 Neighbor list builds = 170 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730294 -2220.1941 -2220.1941 -3172.0469 1777.6541 -2270.2939 -9023.501 -2220.1941 0 730300 -2220.2116 -2220.2116 53.606886 -138.7907 -226.4631 526.07447 -2220.2116 0 730400 -2220.2195 -2220.2195 -59.917175 -66.890858 206.00474 -318.8654 -2220.2195 0 730500 -2220.2197 -2220.2197 -8.3916936 -8.0155981 -9.8489343 -7.3105484 -2220.2197 0 730600 -2220.2197 -2220.2197 1.1232316 0.9479046 2.2741527 0.14763758 -2220.2197 0 730650 -2220.2197 -2220.2197 -0.11299219 0.23750982 -0.52056929 -0.055917091 -2220.2197 0 Loop time of 0.787677 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.19412843 -2220.21966675 -2220.21966675 Force two-norm initial, final = 9.37371 0.00096595 Force max component initial, final = 8.56789 0.000494198 Final line search alpha, max atom move = 1 0.000494198 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48704 | 0.48704 | 0.48704 | 0.0 | 61.83 Neigh | 0.20205 | 0.20205 | 0.20205 | 0.0 | 25.65 Comm | 0.033856 | 0.033856 | 0.033856 | 0.0 | 4.30 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.05 Other | | 0.06422 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59796 ave 59796 max 59796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59796 Ave neighs/atom = 515.483 Neighbor list builds = 178 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730650 -2220.9461 -2220.9461 -3924.1602 2286.7072 -2952.2548 -11106.933 -2220.9461 0 730700 -2220.9833 -2220.9833 -340.15413 917.65465 -1131.6961 -806.42091 -2220.9833 0 730800 -2220.9854 -2220.9854 119.7153 270.13069 113.19 -24.174796 -2220.9854 0 730900 -2220.9854 -2220.9854 -13.936633 -44.019872 28.334563 -26.124591 -2220.9854 0 731000 -2220.9854 -2220.9854 -8.0118797 -47.347079 -1.2937798 24.60522 -2220.9854 0 731100 -2220.9854 -2220.9854 8.7729744 3.0923558 2.9941696 20.232398 -2220.9854 0 731141 -2220.9854 -2220.9854 0.61287625 -0.043670127 1.0104663 0.87183259 -2220.9854 0 Loop time of 1.11401 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.94607007 -2220.98541521 -2220.98541521 Force two-norm initial, final = 11.5896 0.001695 Force max component initial, final = 10.544 0.00095905 Final line search alpha, max atom move = 1 0.00095905 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66609 | 0.66609 | 0.66609 | 0.0 | 59.79 Neigh | 0.312 | 0.312 | 0.312 | 0.0 | 28.01 Comm | 0.048199 | 0.048199 | 0.048199 | 0.0 | 4.33 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.05 Other | | 0.08705 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 270 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731141 -2221.8083 -2221.8083 -4420.4897 2785.0824 -3592.8178 -12453.734 -2221.8083 0 731200 -2221.8572 -2221.8572 -451.11938 -789.85115 -287.7541 -275.75289 -2221.8572 0 731300 -2221.8586 -2221.8586 -3.9497014 0.37888998 -2.3468183 -9.881176 -2221.8586 0 731400 -2221.8586 -2221.8586 2.2611218 0.66471619 1.0524073 5.0662419 -2221.8586 0 731500 -2221.8586 -2221.8586 -26.459497 -26.289957 -24.062682 -29.025851 -2221.8586 0 731600 -2221.8586 -2221.8586 -0.522724 -0.23173702 -4.1100128 2.7735778 -2221.8586 0 731700 -2221.8586 -2221.8586 -0.27173696 -0.18143991 -0.34868884 -0.28508213 -2221.8586 0 731777 -2221.8586 -2221.8586 0.00040626528 -0.0010907356 -0.0028827216 0.0051922531 -2221.8586 0 Loop time of 1.31284 on 1 procs for 636 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.80834616 -2221.85861179 -2221.85861179 Force two-norm initial, final = 13.107 6.47252e-06 Force max component initial, final = 11.8195 4.92806e-06 Final line search alpha, max atom move = 1 4.92806e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90176 | 0.90176 | 0.90176 | 0.0 | 68.69 Neigh | 0.23504 | 0.23504 | 0.23504 | 0.0 | 17.90 Comm | 0.054067 | 0.054067 | 0.054067 | 0.0 | 4.12 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.06 Other | | 0.121 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 198 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731777 -2222.7047 -2222.7047 -4486.6045 3382.2125 -4120.0267 -12721.999 -2222.7047 0 731800 -2222.7522 -2222.7522 -858.79584 1050.8402 -717.40859 -2909.8192 -2222.7522 0 731900 -2222.7578 -2222.7578 26.356662 69.118458 11.70174 -1.7502112 -2222.7578 0 732000 -2222.7579 -2222.7579 -3.6419015 5.531037 -11.024495 -5.4322461 -2222.7579 0 732100 -2222.7579 -2222.7579 -9.5900859 -1.1151116 -14.401451 -13.253695 -2222.7579 0 732200 -2222.7579 -2222.7579 0.46078988 0.36807142 0.53661036 0.47768786 -2222.7579 0 732293 -2222.7579 -2222.7579 -0.74995628 -1.3313949 -0.78373831 -0.13473567 -2222.7579 0 Loop time of 1.04173 on 1 procs for 516 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.70472737 -2222.7579184 -2222.7579184 Force two-norm initial, final = 13.6182 0.00149167 Force max component initial, final = 12.0708 0.00126269 Final line search alpha, max atom move = 1 0.00126269 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69955 | 0.69955 | 0.69955 | 0.0 | 67.15 Neigh | 0.20666 | 0.20666 | 0.20666 | 0.0 | 19.84 Comm | 0.043059 | 0.043059 | 0.043059 | 0.0 | 4.13 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.06 Other | | 0.09174 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59774 ave 59774 max 59774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59774 Ave neighs/atom = 515.293 Neighbor list builds = 186 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732293 -2223.5102 -2223.5102 -3868.2755 3953.4516 -4513.7016 -11044.577 -2223.5102 0 732300 -2223.5388 -2223.5388 -741.10939 -796.9744 140.97406 -1567.3278 -2223.5388 0 732400 -2223.5519 -2223.5519 -86.877932 -269.05534 -219.57465 227.99619 -2223.5519 0 732500 -2223.5519 -2223.5519 -22.265567 -36.430701 17.943667 -48.309667 -2223.5519 0 732600 -2223.5519 -2223.5519 -2.5893884 -4.4516773 -3.0665982 -0.24988951 -2223.5519 0 732700 -2223.5519 -2223.5519 4.2259048 2.5035019 8.2255638 1.9486487 -2223.5519 0 732800 -2223.5519 -2223.5519 0.089282056 0.115732 0.092959029 0.059155144 -2223.5519 0 732900 -2223.5519 -2223.5519 -1.4690821 -4.7151045 -0.15577389 0.46363194 -2223.5519 0 733000 -2223.5519 -2223.5519 0.18157514 -0.16487505 0.17688077 0.53271971 -2223.5519 0 733100 -2223.5519 -2223.5519 -0.05336532 -0.0044117754 -0.19196693 0.036282746 -2223.5519 0 733200 -2223.5519 -2223.5519 -0.035091459 -0.038208547 -0.052814384 -0.014251445 -2223.5519 0 733265 -2223.5519 -2223.5519 0.016407812 0.02308023 0.02518123 0.0009619762 -2223.5519 0 Loop time of 1.7818 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 = -2223.51020952 -2223.55194397 -2223.55194397 Force two-norm initial, final = 12.3843 3.3564e-05 Force max component initial, final = 10.4763 2.38832e-05 Final line search alpha, max atom move = 1 2.38832e-05 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3404 | 1.3404 | 1.3404 | 0.0 | 75.23 Neigh | 0.19312 | 0.19312 | 0.19312 | 0.0 | 10.84 Comm | 0.070204 | 0.070204 | 0.070204 | 0.0 | 3.94 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.06 Other | | 0.1767 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 165 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733265 -2224.0429 -2224.0429 -2521.3861 4395.3733 -4649.6083 -7309.9233 -2224.0429 0 733300 -2224.0606 -2224.0606 -569.96968 -352.29742 -347.47949 -1010.1321 -2224.0606 0 733400 -2224.0619 -2224.0619 -13.723138 -6.936789 -14.470782 -19.761842 -2224.0619 0 733500 -2224.062 -2224.062 -33.570195 -39.073803 -2.2603433 -59.37644 -2224.062 0 733600 -2224.062 -2224.062 5.1570392 10.901289 3.035118 1.5347104 -2224.062 0 733700 -2224.062 -2224.062 1.2986966 0.64689759 1.5981169 1.6510752 -2224.062 0 733800 -2224.062 -2224.062 0.28388701 0.71003569 0.79563115 -0.6540058 -2224.062 0 733817 -2224.062 -2224.062 -0.13414656 -0.44279731 0.24309776 -0.20274013 -2224.062 0 Loop time of 1.17721 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.04293424 -2224.0619804 -2224.0619804 Force two-norm initial, final = 9.48151 0.000753831 Force max component initial, final = 6.93216 0.00041976 Final line search alpha, max atom move = 1 0.00041976 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77513 | 0.77513 | 0.77513 | 0.0 | 65.84 Neigh | 0.24697 | 0.24697 | 0.24697 | 0.0 | 20.98 Comm | 0.0496 | 0.0496 | 0.0496 | 0.0 | 4.21 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.06 Other | | 0.1047 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 208 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733817 -2224.0963 -2224.0963 -121.21728 4674.677 -4378.6979 -659.63089 -2224.0963 0 733900 -2224.0987 -2224.0987 -22.654274 -27.450535 -30.029693 -10.482594 -2224.0987 0 734000 -2224.0988 -2224.0988 37.662256 13.743171 71.509448 27.734148 -2224.0988 0 734100 -2224.0988 -2224.0988 -5.3161545 3.5996137 -11.087102 -8.4609752 -2224.0988 0 734200 -2224.0988 -2224.0988 -7.6593172 -13.655534 -2.539373 -6.7830445 -2224.0988 0 734300 -2224.0988 -2224.0988 -2.2590342 -3.8142003 1.6196528 -4.582555 -2224.0988 0 734400 -2224.0988 -2224.0988 -0.010744429 -0.29758413 0.48301668 -0.21766584 -2224.0988 0 734500 -2224.0988 -2224.0988 -0.020723951 -0.026650105 -0.016340561 -0.019181186 -2224.0988 0 734600 -2224.0988 -2224.0988 2.0937402e-07 2.4675348e-07 1.9056587e-07 1.908027e-07 -2224.0988 0 734694 -2224.0988 -2224.0988 -2.3518807e-08 -8.6453826e-09 -4.9044469e-08 -1.286657e-08 -2224.0988 0 Loop time of 1.69655 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.09627943 -2224.09882907 -2224.09882907 Force two-norm initial, final = 6.14626 5.41643e-11 Force max component initial, final = 4.43245 4.65112e-11 Final line search alpha, max atom move = 1 4.65112e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1795 | 1.1795 | 1.1795 | 0.0 | 69.53 Neigh | 0.29155 | 0.29155 | 0.29155 | 0.0 | 17.18 Comm | 0.069785 | 0.069785 | 0.069785 | 0.0 | 4.11 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.06 Other | | 0.1545 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 260 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734694 -2223.5283 -2223.5283 3032.8732 4574.7009 -3662.9421 8186.8609 -2223.5283 0 734700 -2223.5435 -2223.5435 992.56519 3471.5578 -994.72887 500.86664 -2223.5435 0 734800 -2223.5504 -2223.5504 3.2414667 38.538291 26.433223 -55.247114 -2223.5504 0 734900 -2223.5506 -2223.5506 -18.342833 -25.555427 -25.240997 -4.2320759 -2223.5506 0 735000 -2223.5506 -2223.5506 -41.281972 -70.686118 -70.372888 17.21309 -2223.5506 0 735100 -2223.5506 -2223.5506 -1.5811722 -1.2325858 -0.80040593 -2.710525 -2223.5506 0 735200 -2223.5506 -2223.5506 -1.8114242 -1.3744839 -1.354702 -2.7050868 -2223.5506 0 735283 -2223.5506 -2223.5506 0.41833846 0.806949 0.20490908 0.24315731 -2223.5506 0 Loop time of 1.21932 on 1 procs for 589 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.52825949 -2223.55057784 -2223.55057784 Force two-norm initial, final = 9.89151 0.000890721 Force max component initial, final = 7.76258 0.000765167 Final line search alpha, max atom move = 1 0.000765167 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79408 | 0.79408 | 0.79408 | 0.0 | 65.12 Neigh | 0.26863 | 0.26863 | 0.26863 | 0.0 | 22.03 Comm | 0.051615 | 0.051615 | 0.051615 | 0.0 | 4.23 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.06 Other | | 0.1042 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59814 ave 59814 max 59814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59814 Ave neighs/atom = 515.638 Neighbor list builds = 240 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735283 -2222.367 -2222.367 6180.8704 3981.7874 -2670.1899 17231.014 -2222.367 0 735300 -2222.4416 -2222.4416 -434.10674 869.5089 -2058.9388 -112.89032 -2222.4416 0 735400 -2222.4529 -2222.4529 14.594908 253.72914 -700.70001 490.75559 -2222.4529 0 735500 -2222.4531 -2222.4531 8.4507995 -27.134882 24.060427 28.426853 -2222.4531 0 735600 -2222.4531 -2222.4531 -1.58156 -23.517973 8.6209987 10.152294 -2222.4531 0 735700 -2222.4531 -2222.4531 -3.6451008 -8.5349156 1.0601393 -3.460526 -2222.4531 0 735800 -2222.4531 -2222.4531 1.0562688 1.0190043 0.52340944 1.6263926 -2222.4531 0 735900 -2222.4531 -2222.4531 -0.010232423 0.0080356487 -0.017047943 -0.021684976 -2222.4531 0 736000 -2222.4531 -2222.4531 -0.0062274399 -0.0025583988 -0.0094873709 -0.00663655 -2222.4531 0 736100 -2222.4531 -2222.4531 8.4560358e-07 -4.0797121e-06 4.1172929e-06 2.4992299e-06 -2222.4531 0 736188 -2222.4531 -2222.4531 2.041605e-07 1.7041524e-07 -2.2761781e-07 6.6968406e-07 -2222.4531 0 Loop time of 1.77567 on 1 procs for 905 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.36701461 -2222.45310886 -2222.45310886 Force two-norm initial, final = 17.7561 6.96655e-10 Force max component initial, final = 16.3407 6.3503e-10 Final line search alpha, max atom move = 1 6.3503e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2419 | 1.2419 | 1.2419 | 0.0 | 69.94 Neigh | 0.29395 | 0.29395 | 0.29395 | 0.0 | 16.55 Comm | 0.072911 | 0.072911 | 0.072911 | 0.0 | 4.11 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.06 Other | | 0.1656 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 255 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736188 -2220.8108 -2220.8108 8562.9784 2909.8972 -1654.8631 24433.901 -2220.8108 0 736200 -2220.9417 -2220.9417 -201.4222 680.18688 -1314.6173 30.163796 -2220.9417 0 736300 -2220.9714 -2220.9714 -280.66456 -781.33887 -291.61769 230.96287 -2220.9714 0 736400 -2220.9725 -2220.9725 8.4882548 31.801309 18.18225 -24.518795 -2220.9725 0 736500 -2220.9725 -2220.9725 9.0134236 44.146404 15.670556 -32.776689 -2220.9725 0 736600 -2220.9725 -2220.9725 2.1910937 -10.639532 -10.058067 27.270881 -2220.9725 0 736700 -2220.9725 -2220.9725 1.8000542 9.1346829 1.857677 -5.5921973 -2220.9725 0 736800 -2220.9725 -2220.9725 0.46670036 0.6417167 -0.25736785 1.0157522 -2220.9725 0 736900 -2220.9725 -2220.9725 0.0022574408 -0.016852803 0.022100303 0.0015248219 -2220.9725 0 737000 -2220.9725 -2220.9725 -3.2798076e-05 -0.00024699516 -0.00023441793 0.00038301886 -2220.9725 0 737024 -2220.9725 -2220.9725 -2.2411855e-05 -2.5199716e-05 -2.2040094e-05 -1.9995754e-05 -2220.9725 0 Loop time of 1.67682 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.81078194 -2220.97253505 -2220.97253505 Force two-norm initial, final = 24.5184 4.38475e-08 Force max component initial, final = 23.1791 2.39183e-08 Final line search alpha, max atom move = 1 2.39183e-08 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1493 | 1.1493 | 1.1493 | 0.0 | 68.54 Neigh | 0.30386 | 0.30386 | 0.30386 | 0.0 | 18.12 Comm | 0.069705 | 0.069705 | 0.069705 | 0.0 | 4.16 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.06 Other | | 0.1528 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 260 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737024 -2219.1017 -2219.1017 9861.3938 1677.7986 -821.22845 28727.611 -2219.1017 0 737100 -2219.3076 -2219.3076 -342.51618 -356.91304 -314.07752 -356.55799 -2219.3076 0 737200 -2219.3135 -2219.3135 46.923102 88.930581 -32.441822 84.280545 -2219.3135 0 737300 -2219.3136 -2219.3136 -22.243793 -131.22943 -59.348403 123.84646 -2219.3136 0 737400 -2219.3136 -2219.3136 0.58757531 -0.50016989 0.95229219 1.3106036 -2219.3136 0 737500 -2219.3136 -2219.3136 0.3738915 -0.5582755 0.91762594 0.76232405 -2219.3136 0 737600 -2219.3136 -2219.3136 -0.08379729 -0.086160304 -0.30959585 0.14436429 -2219.3136 0 737700 -2219.3136 -2219.3136 0.033901717 0.0063633771 0.026763494 0.068578279 -2219.3136 0 737800 -2219.3136 -2219.3136 0.017650588 0.021966232 0.018809988 0.012175545 -2219.3136 0 737900 -2219.3136 -2219.3136 0.0015354309 0.00055010407 0.002386594 0.0016695946 -2219.3136 0 737945 -2219.3136 -2219.3136 -0.001251469 -0.0026056727 0.00020273927 -0.0013514736 -2219.3136 0 Loop time of 1.69665 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.10166699 -2219.3136174 -2219.3136174 Force two-norm initial, final = 28.6019 3.12436e-06 Force max component initial, final = 27.2649 2.47463e-06 Final line search alpha, max atom move = 1 2.47463e-06 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2429 | 1.2429 | 1.2429 | 0.0 | 73.26 Neigh | 0.2226 | 0.2226 | 0.2226 | 0.0 | 13.12 Comm | 0.067838 | 0.067838 | 0.067838 | 0.0 | 4.00 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.02 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.06 Other | | 0.162 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59792 ave 59792 max 59792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59792 Ave neighs/atom = 515.448 Neighbor list builds = 194 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737945 -2217.4224 -2217.4224 9997.8607 537.44086 -324.82331 29780.965 -2217.4224 0 738000 -2217.6339 -2217.6339 -300.26073 514.37987 541.26197 -1956.424 -2217.6339 0 738100 -2217.6448 -2217.6448 27.040733 146.23278 -26.42542 -38.685162 -2217.6448 0 738200 -2217.645 -2217.645 38.064297 56.208092 -1.3909542 59.375754 -2217.645 0 738300 -2217.6451 -2217.6451 -59.336075 -194.22895 24.609875 -8.3891471 -2217.6451 0 738400 -2217.6451 -2217.6451 10.565125 13.089667 9.8936833 8.7120243 -2217.6451 0 738500 -2217.6451 -2217.6451 0.56156331 0.26649275 1.7748001 -0.35660294 -2217.6451 0 738600 -2217.6451 -2217.6451 -0.16074264 -0.56738473 -0.078082079 0.16323889 -2217.6451 0 738672 -2217.6451 -2217.6451 -0.0016272215 -0.015836511 -0.0089399226 0.019894768 -2217.6451 0 Loop time of 1.56185 on 1 procs for 727 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.42237102 -2217.64505816 -2217.64505816 Force two-norm initial, final = 29.5853 2.78282e-05 Force max component initial, final = 28.2801 1.88909e-05 Final line search alpha, max atom move = 1 1.88909e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.022 | 1.022 | 1.022 | 0.0 | 65.43 Neigh | 0.33537 | 0.33537 | 0.33537 | 0.0 | 21.47 Comm | 0.066224 | 0.066224 | 0.066224 | 0.0 | 4.24 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.05 Other | | 0.1373 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59720 ave 59720 max 59720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59720 Ave neighs/atom = 514.828 Neighbor list builds = 293 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 : 738672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738672 -2215.8715 -2215.8715 9482.3839 -362.41406 -15.003857 28824.57 -2215.8715 0 738700 -2216.058 -2216.058 -1680.3116 -3711.5803 1964.9777 -3294.3321 -2216.058 0 738800 -2216.0759 -2216.0759 -54.429365 172.66135 -14.814422 -321.13502 -2216.0759 0 738900 -2216.0763 -2216.0763 -79.769051 -117.44814 -136.68347 14.82446 -2216.0763 0 739000 -2216.0763 -2216.0763 -4.6179258 -0.60361067 -14.501833 1.2516664 -2216.0763 0 739100 -2216.0763 -2216.0763 10.49807 12.534148 10.489811 8.4702499 -2216.0763 0 739200 -2216.0763 -2216.0763 0.080671822 -0.46834887 0.88670506 -0.17634073 -2216.0763 0 739265 -2216.0763 -2216.0763 0.032131766 0.26654634 -0.38024169 0.21009065 -2216.0763 0 Loop time of 1.2401 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.87153219 -2216.07631582 -2216.07631582 Force two-norm initial, final = 28.6058 0.000492103 Force max component initial, final = 27.3877 0.000361472 Final line search alpha, max atom move = 1 0.000361472 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8226 | 0.8226 | 0.8226 | 0.0 | 66.33 Neigh | 0.25443 | 0.25443 | 0.25443 | 0.0 | 20.52 Comm | 0.051589 | 0.051589 | 0.051589 | 0.0 | 4.16 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.06 Other | | 0.1106 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59728 ave 59728 max 59728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59728 Ave neighs/atom = 514.897 Neighbor list builds = 215 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739265 -2214.4931 -2214.4931 8696.0314 -754.94951 204.91433 26638.13 -2214.4931 0 739300 -2214.6521 -2214.6521 -3468.891 -6737.059 -1498.5992 -2171.0146 -2214.6521 0 739400 -2214.6652 -2214.6652 -121.77401 -223.68391 251.08165 -392.71977 -2214.6652 0 739500 -2214.6656 -2214.6656 -15.605466 -6.7867521 -24.598122 -15.431525 -2214.6656 0 739600 -2214.6657 -2214.6657 0.65103512 -17.29109 27.314215 -8.0700202 -2214.6657 0 739700 -2214.6657 -2214.6657 0.27152444 -0.05828505 -1.3967742 2.2696326 -2214.6657 0 739800 -2214.6657 -2214.6657 -1.8434103 -4.8173701 0.2521637 -0.96502436 -2214.6657 0 739900 -2214.6657 -2214.6657 -0.01274441 0.87876653 -0.3359765 -0.58102326 -2214.6657 0 740000 -2214.6657 -2214.6657 0.024848949 0.01687543 0.0053599077 0.052311508 -2214.6657 0 740100 -2214.6657 -2214.6657 -0.010758996 -0.0020722623 -0.018703699 -0.011501026 -2214.6657 0 740200 -2214.6657 -2214.6657 5.4544271e-05 -0.00039688733 -0.00053342471 0.0010939449 -2214.6657 0 740300 -2214.6657 -2214.6657 1.2296748e-05 1.1836856e-05 1.1145837e-05 1.3907551e-05 -2214.6657 0 740326 -2214.6657 -2214.6657 3.0131439e-06 4.5353971e-06 7.0025846e-07 3.8037762e-06 -2214.6657 0 Loop time of 1.97843 on 1 procs for 1061 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.49309006 -2214.66566996 -2214.66566996 Force two-norm initial, final = 26.4162 5.69413e-09 Force max component initial, final = 25.3247 4.31448e-09 Final line search alpha, max atom move = 1 4.31448e-09 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4345 | 1.4345 | 1.4345 | 0.0 | 72.51 Neigh | 0.27727 | 0.27727 | 0.27727 | 0.0 | 14.01 Comm | 0.078516 | 0.078516 | 0.078516 | 0.0 | 3.97 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.06 Other | | 0.1866 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59732 ave 59732 max 59732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59732 Ave neighs/atom = 514.931 Neighbor list builds = 246 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740326 -2214.3796 -2214.3796 1618.7676 373.80622 -463.36669 4945.8634 -2214.3796 0 740400 -2214.3861 -2214.3861 60.307624 -26.838503 101.41332 106.34806 -2214.3861 0 740500 -2214.3862 -2214.3862 0.04374176 1.9537918 1.1863578 -3.0089244 -2214.3862 0 740600 -2214.3862 -2214.3862 -4.593686 -3.3687707 -2.1053552 -8.306932 -2214.3862 0 740700 -2214.3862 -2214.3862 -1.9814237 -1.1574182 -1.1112499 -3.6756029 -2214.3862 0 740800 -2214.3862 -2214.3862 -0.20121589 -0.22953199 -0.17813402 -0.19598168 -2214.3862 0 740900 -2214.3862 -2214.3862 0.050224045 0.065732304 0.042936226 0.042003604 -2214.3862 0 741000 -2214.3862 -2214.3862 0.001520587 0.00075745881 0.0025210356 0.0012832668 -2214.3862 0 741100 -2214.3862 -2214.3862 3.4158348e-06 1.5589526e-05 -1.0249568e-05 4.907547e-06 -2214.3862 0 741116 -2214.3862 -2214.3862 -6.5538514e-08 2.2579287e-07 -6.1507612e-08 -3.609008e-07 -2214.3862 0 Loop time of 1.421 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.37959499 -2214.38622304 -2214.38622304 Force two-norm initial, final = 4.93365 4.45663e-10 Force max component initial, final = 4.70456 3.43292e-10 Final line search alpha, max atom move = 1 3.43292e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0628 | 1.0628 | 1.0628 | 0.0 | 74.79 Neigh | 0.16243 | 0.16243 | 0.16243 | 0.0 | 11.43 Comm | 0.055976 | 0.055976 | 0.055976 | 0.0 | 3.94 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.06 Other | | 0.1386 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59752 ave 59752 max 59752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59752 Ave neighs/atom = 515.103 Neighbor list builds = 140 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741116 -2213.0234 -2213.0234 7571.2473 -1045.2051 149.59074 23609.356 -2213.0234 0 741200 -2213.1585 -2213.1585 -96.003316 -1403.3013 387.92633 727.36503 -2213.1585 0 741300 -2213.1593 -2213.1593 -4.1320135 -13.118627 3.296005 -2.5734188 -2213.1593 0 741400 -2213.1594 -2213.1594 -9.0353556 -19.038761 -20.444171 12.376865 -2213.1594 0 741500 -2213.1594 -2213.1594 -0.52734057 -0.15516145 -0.23413401 -1.1927262 -2213.1594 0 741541 -2213.1594 -2213.1594 -0.36057123 -0.28193122 -0.32776825 -0.47201423 -2213.1594 0 Loop time of 0.964026 on 1 procs for 425 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.02337014 -2213.15937579 -2213.15937579 Force two-norm initial, final = 23.4144 0.000868176 Force max component initial, final = 22.46 0.00044903 Final line search alpha, max atom move = 1 0.00044903 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5933 | 0.5933 | 0.5933 | 0.0 | 61.54 Neigh | 0.24881 | 0.24881 | 0.24881 | 0.0 | 25.81 Comm | 0.041687 | 0.041687 | 0.041687 | 0.0 | 4.32 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.05 Other | | 0.07961 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 210 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741541 -2212.0247 -2212.0247 6334.8627 -1224.836 164.13107 20065.293 -2212.0247 0 741600 -2212.1217 -2212.1217 275.51848 331.65303 -190.14316 685.04556 -2212.1217 0 741700 -2212.1242 -2212.1242 23.302815 102.68015 80.412213 -113.18392 -2212.1242 0 741800 -2212.1242 -2212.1242 14.143784 24.904703 12.425594 5.1010549 -2212.1242 0 741900 -2212.1242 -2212.1242 -11.214671 -13.249101 -4.5593956 -15.835517 -2212.1242 0 742000 -2212.1242 -2212.1242 -0.61427451 0.33150913 -2.3608865 0.18655383 -2212.1242 0 742100 -2212.1242 -2212.1242 0.28483487 -0.18171149 2.00137 -0.9651539 -2212.1242 0 742200 -2212.1242 -2212.1242 0.037409575 0.064170999 0.10311133 -0.055053609 -2212.1242 0 742300 -2212.1242 -2212.1242 0.0011231107 -0.00085313335 0.0019124144 0.0023100511 -2212.1242 0 742400 -2212.1242 -2212.1242 -7.1554697e-06 -1.4673122e-05 -1.2323651e-05 5.5303639e-06 -2212.1242 0 742500 -2212.1242 -2212.1242 -5.5734431e-08 1.2037263e-07 -3.2792341e-07 4.0347487e-08 -2212.1242 0 742525 -2212.1242 -2212.1242 4.7608819e-08 6.6815292e-09 5.9035376e-08 7.7109552e-08 -2212.1242 0 Loop time of 1.9704 on 1 procs for 984 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.02465831 -2212.12422024 -2212.12422024 Force two-norm initial, final = 19.913 1.38476e-10 Force max component initial, final = 19.0979 7.33916e-11 Final line search alpha, max atom move = 1 7.33916e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4054 | 1.4054 | 1.4054 | 0.0 | 71.32 Neigh | 0.29553 | 0.29553 | 0.29553 | 0.0 | 15.00 Comm | 0.078839 | 0.078839 | 0.078839 | 0.0 | 4.00 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0012419 | 0.0012419 | 0.0012419 | 0.0 | 0.06 Other | | 0.1892 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59676 ave 59676 max 59676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59676 Ave neighs/atom = 514.448 Neighbor list builds = 242 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742525 -2211.2055 -2211.2055 5203.5142 -1187.2808 221.43369 16576.39 -2211.2055 0 742600 -2211.2736 -2211.2736 40.424443 -111.99113 -391.48091 624.74537 -2211.2736 0 742700 -2211.2743 -2211.2743 10.601526 -12.654927 6.5089289 37.950576 -2211.2743 0 742800 -2211.2743 -2211.2743 -2.9662571 -12.550294 4.2823013 -0.63077884 -2211.2743 0 742900 -2211.2743 -2211.2743 -1.8331348 3.4833448 -12.564341 3.5815914 -2211.2743 0 743000 -2211.2743 -2211.2743 -1.320396 0.26568594 -4.1733424 -0.053531622 -2211.2743 0 743100 -2211.2743 -2211.2743 0.32063611 0.49075933 0.26094427 0.21020471 -2211.2743 0 743185 -2211.2743 -2211.2743 -0.0006887212 0.0019289345 -0.0064765739 0.0024814758 -2211.2743 0 Loop time of 1.33835 on 1 procs for 660 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.20550255 -2211.27429602 -2211.27429602 Force two-norm initial, final = 16.4572 1.55813e-05 Force max component initial, final = 15.784 6.16898e-06 Final line search alpha, max atom move = 1 6.16898e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.919 | 0.919 | 0.919 | 0.0 | 68.67 Neigh | 0.24092 | 0.24092 | 0.24092 | 0.0 | 18.00 Comm | 0.055331 | 0.055331 | 0.055331 | 0.0 | 4.13 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.06 Other | | 0.1222 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 208 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743185 -2210.5578 -2210.5578 4062.507 -1113.244 174.90148 13125.864 -2210.5578 0 743200 -2210.5944 -2210.5944 -1909.4558 3187.0142 -4795.6273 -4119.7545 -2210.5944 0 743300 -2210.6017 -2210.6017 -24.668605 190.0391 -210.00418 -54.040739 -2210.6017 0 743400 -2210.6017 -2210.6017 -8.1479841 -17.552004 -3.1408303 -3.7511179 -2210.6017 0 743500 -2210.6017 -2210.6017 -17.60834 -11.663483 -28.235905 -12.925633 -2210.6017 0 743600 -2210.6018 -2210.6018 -0.20019761 0.21745442 -0.5332017 -0.28484554 -2210.6018 0 743700 -2210.6018 -2210.6018 0.1103662 0.55080932 0.19931178 -0.41902251 -2210.6018 0 743800 -2210.6018 -2210.6018 0.077447462 -0.28375653 0.27762621 0.2384727 -2210.6018 0 743900 -2210.6018 -2210.6018 -0.010362739 0.11490064 -0.099551944 -0.046436911 -2210.6018 0 744000 -2210.6018 -2210.6018 -0.00061416864 0.0019229807 -0.0038889642 0.00012347757 -2210.6018 0 744033 -2210.6018 -2210.6018 -2.5163147e-06 2.6922306e-05 4.6655532e-05 -8.1126782e-05 -2210.6018 0 Loop time of 1.61707 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.55778393 -2210.60175124 -2210.60175124 Force two-norm initial, final = 13.0427 1.27884e-07 Force max component initial, final = 12.503 7.72772e-08 Final line search alpha, max atom move = 1 7.72772e-08 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.167 | 1.167 | 1.167 | 0.0 | 72.17 Neigh | 0.22949 | 0.22949 | 0.22949 | 0.0 | 14.19 Comm | 0.065055 | 0.065055 | 0.065055 | 0.0 | 4.02 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.06 Other | | 0.1543 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 204 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744033 -2210.0728 -2210.0728 3033.5644 -869.3994 112.77851 9857.3141 -2210.0728 0 744100 -2210.0968 -2210.0968 210.87442 -74.894826 555.54309 151.97501 -2210.0968 0 744200 -2210.0978 -2210.0978 -39.888682 14.345196 -30.507662 -103.50358 -2210.0978 0 744300 -2210.0978 -2210.0978 -4.3802997 -8.5784429 -0.85955464 -3.7029017 -2210.0978 0 744400 -2210.0978 -2210.0978 0.92603317 9.1350019 -2.3124313 -4.0444711 -2210.0978 0 744500 -2210.0978 -2210.0978 -0.031791024 0.16149408 -0.48116394 0.22429679 -2210.0978 0 744529 -2210.0978 -2210.0978 0.058918409 0.14161017 0.37610374 -0.34095869 -2210.0978 0 Loop time of 1.02844 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.07276745 -2210.09784723 -2210.09784723 Force two-norm initial, final = 9.79416 0.000624091 Force max component initial, final = 9.39231 0.000358434 Final line search alpha, max atom move = 1 0.000358434 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68962 | 0.68962 | 0.68962 | 0.0 | 67.06 Neigh | 0.20484 | 0.20484 | 0.20484 | 0.0 | 19.92 Comm | 0.042561 | 0.042561 | 0.042561 | 0.0 | 4.14 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.06 Other | | 0.09067 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 170 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744529 -2209.7443 -2209.7443 1951.151 -715.09032 12.056627 6556.4867 -2209.7443 0 744600 -2209.7556 -2209.7556 104.24643 537.55276 -844.73862 619.92514 -2209.7556 0 744700 -2209.7559 -2209.7559 -2.7851503 2.4023286 -4.4891476 -6.2686319 -2209.7559 0 744800 -2209.7559 -2209.7559 6.2270434 8.0580877 3.0564013 7.5666411 -2209.7559 0 744900 -2209.7559 -2209.7559 1.6192087 1.2655895 3.049257 0.54277944 -2209.7559 0 745000 -2209.7559 -2209.7559 0.001116402 0.0076289321 0.0072166012 -0.011496327 -2209.7559 0 745100 -2209.7559 -2209.7559 2.1624848e-05 0.00015823385 -0.00019652654 0.00010316723 -2209.7559 0 745200 -2209.7559 -2209.7559 2.405228e-07 2.0079323e-07 7.8296369e-08 4.4247879e-07 -2209.7559 0 745261 -2209.7559 -2209.7559 -4.6689166e-08 -5.9869423e-08 -2.5496639e-08 -5.4701436e-08 -2209.7559 0 Loop time of 1.40499 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.74432508 -2209.75590386 -2209.75590386 Force two-norm initial, final = 6.53378 1.37423e-10 Force max component initial, final = 6.24861 5.70674e-11 Final line search alpha, max atom move = 1 5.70674e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0186 | 1.0186 | 1.0186 | 0.0 | 72.50 Neigh | 0.19697 | 0.19697 | 0.19697 | 0.0 | 14.02 Comm | 0.055747 | 0.055747 | 0.055747 | 0.0 | 3.97 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.06 Other | | 0.1326 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 168 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745261 -2209.5673 -2209.5673 1140.3584 -237.43994 58.969086 3599.5462 -2209.5673 0 745300 -2209.5707 -2209.5707 -58.183873 -88.845283 105.94082 -191.64715 -2209.5707 0 745400 -2209.5709 -2209.5709 4.1950023 9.0219307 4.0123389 -0.44926265 -2209.5709 0 745500 -2209.5709 -2209.5709 2.6015341 -0.29001282 4.7478039 3.3468111 -2209.5709 0 745600 -2209.5709 -2209.5709 0.14832941 0.020779814 0.83919568 -0.41498725 -2209.5709 0 745700 -2209.5709 -2209.5709 -0.097540843 -0.12958309 -0.13158735 -0.031452082 -2209.5709 0 745800 -2209.5709 -2209.5709 -0.048060532 -0.040372361 -0.043908112 -0.059901124 -2209.5709 0 745900 -2209.5709 -2209.5709 -0.0020704169 -0.0033432408 -0.0016303088 -0.001237701 -2209.5709 0 746000 -2209.5709 -2209.5709 2.8140053e-06 1.1474145e-07 2.3321751e-06 5.9950992e-06 -2209.5709 0 746083 -2209.5709 -2209.5709 1.8426133e-06 2.1710384e-06 4.6414485e-06 -1.2846471e-06 -2209.5709 0 Loop time of 1.49591 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.56730655 -2209.5709055 -2209.5709055 Force two-norm initial, final = 3.57549 5.10603e-09 Force max component initial, final = 3.43103 4.42451e-09 Final line search alpha, max atom move = 1 4.42451e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1351 | 1.1351 | 1.1351 | 0.0 | 75.88 Neigh | 0.15404 | 0.15404 | 0.15404 | 0.0 | 10.30 Comm | 0.058104 | 0.058104 | 0.058104 | 0.0 | 3.88 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.06 Other | | 0.1475 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 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 : 746083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746083 -2209.5399 -2209.5399 231.29953 31.09903 33.828225 628.97135 -2209.5399 0 746100 -2209.5401 -2209.5401 19.326701 170.60386 18.263169 -130.88692 -2209.5401 0 746200 -2209.5401 -2209.5401 -103.86432 -53.215293 -158.91947 -99.458187 -2209.5401 0 746300 -2209.5401 -2209.5401 -13.063728 -63.93153 37.259134 -12.518787 -2209.5401 0 746400 -2209.5401 -2209.5401 -0.73327598 -0.73099387 -0.85158104 -0.61725303 -2209.5401 0 746500 -2209.5401 -2209.5401 -0.0065390362 -0.0073046597 -0.0043300429 -0.0079824061 -2209.5401 0 746600 -2209.5401 -2209.5401 -8.7573414e-07 5.0106687e-08 -2.0262219e-06 -6.5108723e-07 -2209.5401 0 746700 -2209.5401 -2209.5401 7.1646466e-07 -6.8768974e-07 7.3165853e-07 2.1054252e-06 -2209.5401 0 746745 -2209.5401 -2209.5401 -2.7792981e-08 -3.0423737e-08 -1.4325393e-08 -3.8629814e-08 -2209.5401 0 Loop time of 1.16207 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.53985269 -2209.54012638 -2209.54012638 Force two-norm initial, final = 0.659373 5.69935e-11 Force max component initial, final = 0.599579 3.68247e-11 Final line search alpha, max atom move = 1 3.68247e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90934 | 0.90934 | 0.90934 | 0.0 | 78.25 Neigh | 0.089986 | 0.089986 | 0.089986 | 0.0 | 7.74 Comm | 0.044239 | 0.044239 | 0.044239 | 0.0 | 3.81 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.06 Other | | 0.1176 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746745 -2209.6612 -2209.6612 -689.19845 228.23866 -49.453838 -2246.3802 -2209.6612 0 746800 -2209.6627 -2209.6627 -92.593583 -163.49185 -65.389018 -48.899883 -2209.6627 0 746900 -2209.6628 -2209.6628 4.3433832 -14.471498 4.8235265 22.678122 -2209.6628 0 747000 -2209.6628 -2209.6628 7.5917934 4.9612272 -2.9096383 20.723791 -2209.6628 0 747100 -2209.6628 -2209.6628 3.1897635 3.9751149 0.60595809 4.9882176 -2209.6628 0 747185 -2209.6628 -2209.6628 -0.17282058 -0.21688071 0.30606389 -0.60764491 -2209.6628 0 Loop time of 0.877051 on 1 procs for 440 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.66120208 -2209.66281776 -2209.66281776 Force two-norm initial, final = 2.24702 0.000686785 Force max component initial, final = 2.14144 0.000579258 Final line search alpha, max atom move = 1 0.000579258 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60254 | 0.60254 | 0.60254 | 0.0 | 68.70 Neigh | 0.15966 | 0.15966 | 0.15966 | 0.0 | 18.20 Comm | 0.036343 | 0.036343 | 0.036343 | 0.0 | 4.14 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.06 Other | | 0.07788 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 140 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747185 -2209.9327 -2209.9327 -1573.0972 453.03214 -48.304972 -5124.0187 -2209.9327 0 747200 -2209.939 -2209.939 -1013.1783 -1539.6785 -302.17563 -1197.6808 -2209.939 0 747300 -2209.9402 -2209.9402 14.629332 -20.620271 38.13382 26.374445 -2209.9402 0 747400 -2209.9402 -2209.9402 -13.444453 -15.491705 7.6670118 -32.508665 -2209.9402 0 747500 -2209.9402 -2209.9402 -22.5825 -37.703516 -11.256017 -18.787968 -2209.9402 0 747600 -2209.9402 -2209.9402 -0.09150211 -0.17737798 -0.41326529 0.31613694 -2209.9402 0 747700 -2209.9402 -2209.9402 0.18161481 0.43200671 0.2020066 -0.089168867 -2209.9402 0 747713 -2209.9402 -2209.9402 0.12175677 0.41075054 -0.14389333 0.098413094 -2209.9402 0 Loop time of 1.05637 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.93269674 -2209.94021786 -2209.94021786 Force two-norm initial, final = 5.09225 0.000466046 Force max component initial, final = 4.88438 0.000391488 Final line search alpha, max atom move = 1 0.000391488 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.722 | 0.722 | 0.722 | 0.0 | 68.35 Neigh | 0.19758 | 0.19758 | 0.19758 | 0.0 | 18.70 Comm | 0.043138 | 0.043138 | 0.043138 | 0.0 | 4.08 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.06 Other | | 0.09293 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 168 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747713 -2210.3585 -2210.3585 -2448.4113 654.13815 -98.841907 -7900.5301 -2210.3585 0 747800 -2210.3762 -2210.3762 407.92592 537.17305 372.28677 314.31792 -2210.3762 0 747900 -2210.3765 -2210.3765 -6.80662 -9.866789 -0.17562507 -10.377446 -2210.3765 0 748000 -2210.3765 -2210.3765 4.860488 -4.0445154 25.399761 -6.7737815 -2210.3765 0 748100 -2210.3765 -2210.3765 -0.77679918 4.2346116 1.1353905 -7.7003996 -2210.3765 0 748200 -2210.3765 -2210.3765 0.13087629 -0.15639666 -0.11790716 0.6669327 -2210.3765 0 748300 -2210.3765 -2210.3765 0.19907546 -0.028209568 0.60881729 0.016618654 -2210.3765 0 748400 -2210.3765 -2210.3765 0.011578353 -0.031707031 -0.026424675 0.092866764 -2210.3765 0 748500 -2210.3765 -2210.3765 0.0015479164 0.00084163358 0.0027442202 0.0010578956 -2210.3765 0 748600 -2210.3765 -2210.3765 1.1810059e-06 -3.0806087e-06 -2.1402562e-05 2.8026188e-05 -2210.3765 0 748700 -2210.3765 -2210.3765 -5.3966719e-09 -7.9386721e-07 2.0926026e-07 5.6841693e-07 -2210.3765 0 748728 -2210.3765 -2210.3765 -3.5237879e-08 4.8774895e-07 1.7734785e-08 -6.1119738e-07 -2210.3765 0 Loop time of 1.88685 on 1 procs for 1015 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.35854791 -2210.37654734 -2210.37654734 Force two-norm initial, final = 7.84554 7.48812e-10 Force max component initial, final = 7.53009 5.82537e-10 Final line search alpha, max atom move = 1 5.82537e-10 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3929 | 1.3929 | 1.3929 | 0.0 | 73.82 Neigh | 0.23988 | 0.23988 | 0.23988 | 0.0 | 12.71 Comm | 0.074435 | 0.074435 | 0.074435 | 0.0 | 3.94 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.06 Other | | 0.1782 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59598 ave 59598 max 59598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59598 Ave neighs/atom = 513.776 Neighbor list builds = 206 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748728 -2210.9454 -2210.9454 -3266.7881 889.69928 -111.14001 -10578.923 -2210.9454 0 748800 -2210.978 -2210.978 664.90195 -45.300504 1493.529 546.47733 -2210.978 0 748900 -2210.9784 -2210.9784 31.237991 -65.146134 83.871993 74.988113 -2210.9784 0 749000 -2210.9784 -2210.9784 2.3838874 1.9756876 4.0099329 1.1660418 -2210.9784 0 749100 -2210.9784 -2210.9784 6.2494917 2.7073638 9.1743695 6.8667417 -2210.9784 0 749200 -2210.9784 -2210.9784 0.55390389 -1.3621361 1.6372491 1.3865987 -2210.9784 0 749300 -2210.9784 -2210.9784 -0.10245241 0.12954434 -0.29160302 -0.14529855 -2210.9784 0 749393 -2210.9784 -2210.9784 0.0023998382 -0.0014732208 0.0048447017 0.0038280336 -2210.9784 0 Loop time of 1.33159 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.94540545 -2210.97843037 -2210.97843037 Force two-norm initial, final = 10.5093 7.08834e-06 Force max component initial, final = 10.0809 4.61553e-06 Final line search alpha, max atom move = 1 4.61553e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91565 | 0.91565 | 0.91565 | 0.0 | 68.76 Neigh | 0.24381 | 0.24381 | 0.24381 | 0.0 | 18.31 Comm | 0.053772 | 0.053772 | 0.053772 | 0.0 | 4.04 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.06 Other | | 0.1174 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59633 ave 59633 max 59633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59633 Ave neighs/atom = 514.078 Neighbor list builds = 212 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749393 -2211.7006 -2211.7006 -4180.438 945.89316 -178.22973 -13308.977 -2211.7006 0 749400 -2211.7362 -2211.7362 150.9001 301.68134 -627.25872 778.27767 -2211.7362 0 749500 -2211.7532 -2211.7532 1.4696996 -200.67972 284.17204 -79.083224 -2211.7532 0 749600 -2211.7536 -2211.7536 -59.881056 -12.023707 -90.62547 -76.993989 -2211.7536 0 749700 -2211.7536 -2211.7536 -1.2726713 -1.0543479 1.9933403 -4.7570064 -2211.7536 0 749800 -2211.7536 -2211.7536 0.10908701 0.39214812 -22.215494 22.150607 -2211.7536 0 749900 -2211.7536 -2211.7536 -2.5757498 -1.9616842 -3.8042884 -1.9612766 -2211.7536 0 750000 -2211.7536 -2211.7536 -0.00010041566 -0.00064786998 -0.00044648846 0.00079311146 -2211.7536 0 750100 -2211.7536 -2211.7536 2.3763959e-05 2.86657e-05 4.1905126e-05 7.2104979e-07 -2211.7536 0 750107 -2211.7536 -2211.7536 -9.6210473e-07 -7.4496016e-05 0.00010918709 -3.7577392e-05 -2211.7536 0 Loop time of 1.43726 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.70062155 -2211.75363663 -2211.75363663 Force two-norm initial, final = 13.2081 1.46787e-07 Force max component initial, final = 12.6791 1.03988e-07 Final line search alpha, max atom move = 1 1.03988e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99107 | 0.99107 | 0.99107 | 0.0 | 68.95 Neigh | 0.2611 | 0.2611 | 0.2611 | 0.0 | 18.17 Comm | 0.057643 | 0.057643 | 0.057643 | 0.0 | 4.01 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.06 Other | | 0.1264 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 222 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750107 -2212.6331 -2212.6331 -5029.3985 1001.611 -182.47365 -15907.333 -2212.6331 0 750200 -2212.7103 -2212.7103 279.39915 -8.0377576 517.74241 328.49281 -2212.7103 0 750300 -2212.7106 -2212.7106 -6.0935196 23.78064 -92.896258 50.835059 -2212.7106 0 750400 -2212.7106 -2212.7106 -17.782914 -9.4816402 -16.895393 -26.971707 -2212.7106 0 750500 -2212.7106 -2212.7106 3.266211 -5.0223561 -1.3688021 16.189791 -2212.7106 0 750600 -2212.7106 -2212.7106 0.11319208 0.11792654 0.13866133 0.082988378 -2212.7106 0 750700 -2212.7106 -2212.7106 0.015490944 0.015676152 0.0098782277 0.020918453 -2212.7106 0 750800 -2212.7106 -2212.7106 0.00057651562 0.00073212061 0.00052258757 0.00047483868 -2212.7106 0 750881 -2212.7106 -2212.7106 1.5657218e-07 -3.9331253e-07 6.416707e-07 2.2135836e-07 -2212.7106 0 Loop time of 1.49312 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.63314286 -2212.71059497 -2212.71059497 Force two-norm initial, final = 15.7837 9.40355e-10 Force max component initial, final = 15.1493 6.10875e-10 Final line search alpha, max atom move = 1 6.10875e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0902 | 1.0902 | 1.0902 | 0.0 | 73.01 Neigh | 0.20175 | 0.20175 | 0.20175 | 0.0 | 13.51 Comm | 0.058938 | 0.058938 | 0.058938 | 0.0 | 3.95 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.06 Other | | 0.1412 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 172 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750881 -2213.7498 -2213.7498 -5924.4069 914.14531 -211.13669 -18476.229 -2213.7498 0 750900 -2213.8397 -2213.8397 -347.48098 105.87425 -1332.2128 183.89565 -2213.8397 0 751000 -2213.856 -2213.856 -85.013677 -118.66949 -12.977745 -123.39379 -2213.856 0 751100 -2213.8562 -2213.8562 15.733808 21.22022 -18.16054 44.141743 -2213.8562 0 751200 -2213.8562 -2213.8562 11.715484 7.6711744 15.58093 11.894348 -2213.8562 0 751300 -2213.8563 -2213.8563 -0.57593291 2.9434605 -1.7327939 -2.9384653 -2213.8563 0 751400 -2213.8563 -2213.8563 -0.59708356 -0.71346317 -0.046558982 -1.0312285 -2213.8563 0 751500 -2213.8563 -2213.8563 -0.1172065 -0.13787613 0.02206556 -0.23580894 -2213.8563 0 751563 -2213.8563 -2213.8563 0.021846664 -0.0087291626 0.0063304552 0.0679387 -2213.8563 0 Loop time of 1.48771 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.74980374 -2213.85625238 -2213.85625238 Force two-norm initial, final = 18.3219 6.65369e-05 Force max component initial, final = 17.5887 6.46756e-05 Final line search alpha, max atom move = 1 6.46756e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9726 | 0.9726 | 0.9726 | 0.0 | 65.38 Neigh | 0.32643 | 0.32643 | 0.32643 | 0.0 | 21.94 Comm | 0.061144 | 0.061144 | 0.061144 | 0.0 | 4.11 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.06 Other | | 0.1265 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 272 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751563 -2215.0551 -2215.0551 -6759.9105 716.37823 -146.85433 -20849.256 -2215.0551 0 751600 -2215.1815 -2215.1815 3.3931908 -7.9502532 159.65563 -141.5258 -2215.1815 0 751700 -2215.1931 -2215.1931 -175.40608 -78.775088 -234.93622 -212.50692 -2215.1931 0 751800 -2215.1933 -2215.1933 -23.267362 50.68627 -112.38964 -8.0987145 -2215.1933 0 751900 -2215.1933 -2215.1933 -3.9659207 -3.2776538 -14.201757 5.5816491 -2215.1933 0 752000 -2215.1933 -2215.1933 -6.9401221 3.7321933 -16.899062 -7.6534972 -2215.1933 0 752100 -2215.1933 -2215.1933 -0.16911941 -0.2769235 -0.16201898 -0.06841576 -2215.1933 0 752200 -2215.1933 -2215.1933 -5.8261408e-05 -7.9174531e-05 -0.0004183621 0.0003227524 -2215.1933 0 752300 -2215.1933 -2215.1933 -2.0324473e-05 -8.4152857e-06 4.2459234e-06 -5.6804056e-05 -2215.1933 0 752320 -2215.1933 -2215.1933 1.7276495e-06 3.6492573e-06 7.7990752e-06 -6.2653842e-06 -2215.1933 0 Loop time of 1.58126 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.0551206 -2215.19333661 -2215.19333661 Force two-norm initial, final = 20.6671 1.02679e-08 Force max component initial, final = 19.8384 7.41749e-09 Final line search alpha, max atom move = 1 7.41749e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0773 | 1.0773 | 1.0773 | 0.0 | 68.13 Neigh | 0.29844 | 0.29844 | 0.29844 | 0.0 | 18.87 Comm | 0.064321 | 0.064321 | 0.064321 | 0.0 | 4.07 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.06 Other | | 0.14 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 264 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752320 -2216.5414 -2216.5414 -7510.06 349.09162 -4.5562328 -22874.715 -2216.5414 0 752400 -2216.7056 -2216.7056 -232.26885 -408.36497 230.45566 -518.89725 -2216.7056 0 752500 -2216.7111 -2216.7111 -108.35336 -100.76283 -161.12526 -63.171972 -2216.7111 0 752600 -2216.7112 -2216.7112 -6.8941843 22.140827 -26.781047 -16.042332 -2216.7112 0 752700 -2216.7112 -2216.7112 0.090400029 -0.62203701 -0.22816794 1.121405 -2216.7112 0 752800 -2216.7112 -2216.7112 0.3143932 0.21995542 0.3624557 0.36076847 -2216.7112 0 752900 -2216.7112 -2216.7112 0.050525648 -0.013564265 0.022545372 0.14259584 -2216.7112 0 753000 -2216.7112 -2216.7112 0.053525918 0.088456485 0.091139154 -0.019017885 -2216.7112 0 753100 -2216.7112 -2216.7112 0.024113981 0.025303866 0.020942849 0.026095228 -2216.7112 0 753150 -2216.7112 -2216.7112 0.0013248513 0.0022333319 0.0074693932 -0.0057281713 -2216.7112 0 Loop time of 1.5896 on 1 procs for 830 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 = -2216.54139734 -2216.71120443 -2216.71120443 Force two-norm initial, final = 22.6724 9.49021e-06 Force max component initial, final = 21.7542 7.09987e-06 Final line search alpha, max atom move = 1 7.09987e-06 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1526 | 1.1526 | 1.1526 | 0.0 | 72.51 Neigh | 0.2267 | 0.2267 | 0.2267 | 0.0 | 14.26 Comm | 0.062858 | 0.062858 | 0.062858 | 0.0 | 3.95 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.07 Other | | 0.1462 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 193 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753150 -2218.1814 -2218.1814 -8039.8827 -213.88616 194.29997 -24100.062 -2218.1814 0 753200 -2218.3661 -2218.3661 -682.34444 -76.088277 -1836.2608 -134.6842 -2218.3661 0 753300 -2218.3756 -2218.3756 -81.711683 -237.05026 -11.345988 3.2611945 -2218.3756 0 753400 -2218.3757 -2218.3757 -9.3256471 -10.718652 -8.876852 -8.3814374 -2218.3757 0 753500 -2218.3757 -2218.3757 14.925427 13.287054 -34.084165 65.573393 -2218.3757 0 753600 -2218.3757 -2218.3757 1.3321294 1.0361433 1.3630057 1.5972393 -2218.3757 0 753700 -2218.3757 -2218.3757 -0.98321495 -0.30894485 -0.63983318 -2.0008668 -2218.3757 0 753800 -2218.3757 -2218.3757 0.016306408 -0.0073519093 0.02119469 0.035076443 -2218.3757 0 753900 -2218.3757 -2218.3757 2.3152959e-05 2.5062724e-05 5.7357487e-05 -1.2961335e-05 -2218.3757 0 753983 -2218.3757 -2218.3757 2.1766534e-07 2.5971233e-07 2.1523692e-07 1.7804677e-07 -2218.3757 0 Loop time of 1.69755 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.18142581 -2218.37572002 -2218.37572002 Force two-norm initial, final = 23.9102 3.80291e-10 Force max component initial, final = 22.9064 2.46673e-10 Final line search alpha, max atom move = 1 2.46673e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1651 | 1.1651 | 1.1651 | 0.0 | 68.63 Neigh | 0.31223 | 0.31223 | 0.31223 | 0.0 | 18.39 Comm | 0.068887 | 0.068887 | 0.068887 | 0.0 | 4.06 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.06 Other | | 0.1501 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 262 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753983 -2219.9095 -2219.9095 -8297.5104 -1038.4929 542.84755 -24396.886 -2219.9095 0 754000 -2220.0812 -2220.0812 -685.84346 -604.59796 -2261.1341 808.20165 -2220.0812 0 754100 -2220.1113 -2220.1113 -169.33592 -263.62186 -88.073272 -156.31262 -2220.1113 0 754200 -2220.1124 -2220.1124 -41.360004 -138.95782 12.393134 2.4846761 -2220.1124 0 754300 -2220.1124 -2220.1124 -14.51144 -33.580314 -29.563813 19.609808 -2220.1124 0 754400 -2220.1124 -2220.1124 1.3344462 -0.12404079 4.0442952 0.08308421 -2220.1124 0 754431 -2220.1124 -2220.1124 0.86650889 0.69591259 1.6081043 0.29550981 -2220.1124 0 Loop time of 1.0167 on 1 procs for 448 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.90951231 -2220.1123889 -2220.1123889 Force two-norm initial, final = 24.2463 0.00194678 Force max component initial, final = 23.1747 0.0015267 Final line search alpha, max atom move = 1 0.0015267 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62441 | 0.62441 | 0.62441 | 0.0 | 61.42 Neigh | 0.26842 | 0.26842 | 0.26842 | 0.0 | 26.40 Comm | 0.043171 | 0.043171 | 0.043171 | 0.0 | 4.25 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.05 Other | | 0.08005 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 Neighbor list builds = 240 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754431 -2221.6075 -2221.6075 -7981.8948 -2062.9814 1211.2502 -23093.953 -2221.6075 0 754500 -2221.7841 -2221.7841 -34.308942 196.05575 -167.93399 -131.04858 -2221.7841 0 754600 -2221.7914 -2221.7914 -10.6435 -31.454097 -9.8170818 9.3406787 -2221.7914 0 754700 -2221.7914 -2221.7914 -24.974511 40.88096 -49.340946 -66.463548 -2221.7914 0 754800 -2221.7914 -2221.7914 -1.8764077 11.531981 -16.862484 -0.29872046 -2221.7914 0 754900 -2221.7914 -2221.7914 0.10908252 1.3604446 0.66141554 -1.6946126 -2221.7914 0 755000 -2221.7914 -2221.7914 0.62831927 2.2569 0.062486428 -0.43442867 -2221.7914 0 755038 -2221.7914 -2221.7914 0.14582104 0.93933876 -0.94564299 0.44376735 -2221.7914 0 Loop time of 1.3193 on 1 procs for 607 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.6075167 -2221.79142863 -2221.79142863 Force two-norm initial, final = 23.0559 0.00138333 Force max component initial, final = 21.924 0.000897251 Final line search alpha, max atom move = 1 0.000897251 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85511 | 0.85511 | 0.85511 | 0.0 | 64.82 Neigh | 0.2981 | 0.2981 | 0.2981 | 0.0 | 22.60 Comm | 0.054838 | 0.054838 | 0.054838 | 0.0 | 4.16 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.06 Other | | 0.1104 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59939 ave 59939 max 59939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59939 Ave neighs/atom = 516.716 Neighbor list builds = 258 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755038 -2223.0927 -2223.0927 -6874.4824 -3232.3915 2062.5978 -19453.654 -2223.0927 0 755100 -2223.2205 -2223.2205 -130.76918 -360.93066 -455.34325 423.96638 -2223.2205 0 755200 -2223.2248 -2223.2248 19.75745 17.218968 16.540938 25.512445 -2223.2248 0 755300 -2223.2249 -2223.2249 -18.45958 -18.405172 -44.591385 7.6178173 -2223.2249 0 755400 -2223.2249 -2223.2249 2.1327195 4.9783202 1.5288725 -0.10903423 -2223.2249 0 755500 -2223.2249 -2223.2249 -2.9506688 -0.95867558 4.0936263 -11.986957 -2223.2249 0 755600 -2223.2249 -2223.2249 -0.027821189 -0.52087937 -0.52225808 0.95967389 -2223.2249 0 755700 -2223.2249 -2223.2249 -0.018815124 -0.28512071 0.3069017 -0.078226357 -2223.2249 0 755800 -2223.2249 -2223.2249 0.0064355628 0.043260657 0.006166141 -0.03012011 -2223.2249 0 755817 -2223.2249 -2223.2249 -0.59762563 -0.077356415 -0.64492962 -1.0705909 -2223.2249 0 Loop time of 1.57777 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.09265007 -2223.2248871 -2223.2248871 Force two-norm initial, final = 19.6915 0.0011907 Force max component initial, final = 18.4582 0.00101591 Final line search alpha, max atom move = 1 0.00101591 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0739 | 1.0739 | 1.0739 | 0.0 | 68.06 Neigh | 0.30371 | 0.30371 | 0.30371 | 0.0 | 19.25 Comm | 0.064007 | 0.064007 | 0.064007 | 0.0 | 4.06 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.06 Other | | 0.135 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60039 ave 60039 max 60039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60039 Ave neighs/atom = 517.578 Neighbor list builds = 264 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755817 -2224.1463 -2224.1463 -4865.6735 -4352.6562 3242.928 -13487.292 -2224.1463 0 755900 -2224.2086 -2224.2086 -0.76682466 -114.63137 -12.810037 125.14093 -2224.2086 0 756000 -2224.2098 -2224.2098 -17.971886 -19.467398 7.0345826 -41.482844 -2224.2098 0 756100 -2224.2098 -2224.2098 -0.61908074 0.15723917 6.9828547 -8.997336 -2224.2098 0 756200 -2224.2098 -2224.2098 -0.80066877 -0.75774044 3.9404605 -5.5847264 -2224.2098 0 756300 -2224.2098 -2224.2098 -0.97396609 -1.9600998 -5.0447089 4.0829104 -2224.2098 0 756400 -2224.2098 -2224.2098 -0.023812489 -0.011004857 -0.046558385 -0.013874226 -2224.2098 0 756500 -2224.2098 -2224.2098 -0.00013328747 2.9182039e-05 -0.00022293246 -0.000206112 -2224.2098 0 756590 -2224.2098 -2224.2098 2.1507249e-07 -9.1559904e-07 1.1885273e-06 3.7228922e-07 -2224.2098 0 Loop time of 1.58706 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.14631943 -2224.20980044 -2224.20980044 Force two-norm initial, final = 14.3837 1.49513e-09 Force max component initial, final = 12.7914 1.12672e-09 Final line search alpha, max atom move = 1 1.12672e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0929 | 1.0929 | 1.0929 | 0.0 | 68.86 Neigh | 0.28712 | 0.28712 | 0.28712 | 0.0 | 18.09 Comm | 0.064311 | 0.064311 | 0.064311 | 0.0 | 4.05 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.06 Other | | 0.1416 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 250 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756590 -2224.6015 -2224.6015 -2082.1973 -5135.1603 4414.2592 -5525.6907 -2224.6015 0 756600 -2224.6109 -2224.6109 -2923.7972 -5358.1162 -3042.9098 -370.36562 -2224.6109 0 756700 -2224.6142 -2224.6142 -79.949282 -117.1829 -304.56431 181.89936 -2224.6142 0 756800 -2224.6143 -2224.6143 67.311022 35.206304 103.38892 63.337845 -2224.6143 0 756900 -2224.6143 -2224.6143 -0.84122065 5.9805483 2.4056157 -10.909826 -2224.6143 0 757000 -2224.6143 -2224.6143 -0.15430763 -3.0053911 0.96293557 1.5795326 -2224.6143 0 757100 -2224.6143 -2224.6143 -1.9797703 13.997698 -11.377901 -8.5591078 -2224.6143 0 757200 -2224.6143 -2224.6143 0.28037398 0.39602489 0.43381848 0.011278582 -2224.6143 0 757300 -2224.6143 -2224.6143 0.10613511 0.2764657 -0.077557261 0.11949689 -2224.6143 0 757338 -2224.6143 -2224.6143 -0.1292225 -0.13999929 -0.079224228 -0.16844399 -2224.6143 0 Loop time of 1.53866 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.60149503 -2224.61433776 -2224.61433776 Force two-norm initial, final = 8.48635 0.000222226 Force max component initial, final = 5.23906 0.000159711 Final line search alpha, max atom move = 1 0.000159711 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0641 | 1.0641 | 1.0641 | 0.0 | 69.16 Neigh | 0.27373 | 0.27373 | 0.27373 | 0.0 | 17.79 Comm | 0.062903 | 0.062903 | 0.062903 | 0.0 | 4.09 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.06 Other | | 0.1369 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60078 ave 60078 max 60078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60078 Ave neighs/atom = 517.914 Neighbor list builds = 228 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757338 -2224.4508 -2224.4508 730.80927 -5402.1685 5232.8759 2361.7205 -2224.4508 0 757400 -2224.455 -2224.455 31.7989 39.366387 52.211165 3.8191486 -2224.455 0 757500 -2224.4552 -2224.4552 6.2122342 7.3663544 8.7146946 2.5556535 -2224.4552 0 757600 -2224.4552 -2224.4552 -5.6552523 -2.5220137 -0.31165413 -14.132089 -2224.4552 0 757700 -2224.4552 -2224.4552 33.703296 23.816648 23.885057 53.408183 -2224.4552 0 757800 -2224.4552 -2224.4552 0.022216926 1.3956846 -0.65634969 -0.67268414 -2224.4552 0 757813 -2224.4552 -2224.4552 0.17666059 0.24626864 0.029001398 0.25471172 -2224.4552 0 Loop time of 0.970994 on 1 procs for 475 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.45083059 -2224.45518572 -2224.45518572 Force two-norm initial, final = 7.53846 0.000346498 Force max component initial, final = 5.12133 0.000241465 Final line search alpha, max atom move = 1 0.000241465 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64317 | 0.64317 | 0.64317 | 0.0 | 66.24 Neigh | 0.20654 | 0.20654 | 0.20654 | 0.0 | 21.27 Comm | 0.039946 | 0.039946 | 0.039946 | 0.0 | 4.11 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.05 Other | | 0.0807 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 180 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757813 -2223.8544 -2223.8544 3135.7197 -4982.8656 5635.1075 8754.9173 -2223.8544 0 757900 -2223.8785 -2223.8785 -70.469606 308.50248 -135.44502 -384.46629 -2223.8785 0 758000 -2223.8791 -2223.8791 7.3687903 -0.14886913 4.0235355 18.231704 -2223.8791 0 758100 -2223.8791 -2223.8791 1.8431702 6.4771591 2.4220816 -3.36973 -2223.8791 0 758200 -2223.8792 -2223.8792 0.054435184 -0.366285 -0.26630639 0.79589695 -2223.8792 0 758300 -2223.8792 -2223.8792 0.93826677 1.6006169 0.093566446 1.120617 -2223.8792 0 758400 -2223.8792 -2223.8792 0.020705395 -0.013600598 0.042262958 0.033453823 -2223.8792 0 758500 -2223.8792 -2223.8792 0.00028977943 0.00014800763 0.00084660397 -0.00012527331 -2223.8792 0 758600 -2223.8792 -2223.8792 7.7983018e-07 9.4823726e-07 4.5430357e-07 9.3694973e-07 -2223.8792 0 758624 -2223.8792 -2223.8792 -8.3114095e-08 5.5364629e-08 -1.3870159e-07 -1.6600532e-07 -2223.8792 0 Loop time of 1.6299 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.85441221 -2223.87915113 -2223.87915113 Force two-norm initial, final = 11.2699 2.60048e-10 Force max component initial, final = 8.3001 1.57373e-10 Final line search alpha, max atom move = 1 1.57373e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1546 | 1.1546 | 1.1546 | 0.0 | 70.84 Neigh | 0.25893 | 0.25893 | 0.25893 | 0.0 | 15.89 Comm | 0.065403 | 0.065403 | 0.065403 | 0.0 | 4.01 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.06 Other | | 0.1498 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 214 Dangerous builds = 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 : 758624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758624 -2223.0352 -2223.0352 4353.4144 -4510.3981 5367.5612 12203.08 -2223.0352 0 758700 -2223.0792 -2223.0792 77.261022 122.503 104.36824 4.9118266 -2223.0792 0 758800 -2223.08 -2223.08 -21.571194 -27.234808 -16.795632 -20.683142 -2223.08 0 758900 -2223.08 -2223.08 -32.1236 -22.908179 -43.246149 -30.216471 -2223.08 0 759000 -2223.08 -2223.08 -0.57946039 -1.4550882 0.31108239 -0.59437537 -2223.08 0 759046 -2223.08 -2223.08 -0.56182865 -0.82868362 -0.31566779 -0.54113454 -2223.08 0 Loop time of 0.954296 on 1 procs for 422 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.03517747 -2223.07997817 -2223.07997817 Force two-norm initial, final = 13.8548 0.0009961 Force max component initial, final = 11.5711 0.000786108 Final line search alpha, max atom move = 1 0.000786108 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61044 | 0.61044 | 0.61044 | 0.0 | 63.97 Neigh | 0.22304 | 0.22304 | 0.22304 | 0.0 | 23.37 Comm | 0.039868 | 0.039868 | 0.039868 | 0.0 | 4.18 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.05 Other | | 0.08034 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59974 ave 59974 max 59974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59974 Ave neighs/atom = 517.017 Neighbor list builds = 189 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759046 -2222.1725 -2222.1725 4829.3468 -3756.7336 4837.1542 13407.62 -2222.1725 0 759100 -2222.2219 -2222.2219 209.3807 418.36697 103.58592 106.1892 -2222.2219 0 759200 -2222.2243 -2222.2243 -10.408991 -72.683231 -108.81823 150.27449 -2222.2243 0 759300 -2222.2243 -2222.2243 -39.011924 -80.636376 -3.554561 -32.844835 -2222.2243 0 759400 -2222.2244 -2222.2244 -5.9823621 -1.6783442 -16.435203 0.16646054 -2222.2244 0 759500 -2222.2244 -2222.2244 1.5436512 3.4106549 0.89907069 0.32122805 -2222.2244 0 759600 -2222.2244 -2222.2244 -0.16296008 0.10684341 -0.42219239 -0.17353126 -2222.2244 0 759700 -2222.2244 -2222.2244 0.00086630362 -0.23886142 0.15485697 0.086603365 -2222.2244 0 759800 -2222.2244 -2222.2244 -0.027309735 -0.28704348 0.39182255 -0.18670828 -2222.2244 0 759900 -2222.2244 -2222.2244 -0.10760002 0.18202222 -0.26387757 -0.24094473 -2222.2244 0 760000 -2222.2244 -2222.2244 -0.14052519 -0.34985559 -0.1426158 0.070895821 -2222.2244 0 760100 -2222.2244 -2222.2244 -0.050274298 -0.0074331766 0.014134327 -0.15752404 -2222.2244 0 760145 -2222.2244 -2222.2244 0.10854973 -0.05451912 0.23501842 0.14514988 -2222.2244 0 Loop time of 2.07012 on 1 procs for 1099 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.17253878 -2222.22435121 -2222.22435121 Force two-norm initial, final = 14.5437 0.000269443 Force max component initial, final = 12.7163 0.00022294 Final line search alpha, max atom move = 1 0.00022294 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5454 | 1.5454 | 1.5454 | 0.0 | 74.65 Neigh | 0.24472 | 0.24472 | 0.24472 | 0.0 | 11.82 Comm | 0.080489 | 0.080489 | 0.080489 | 0.0 | 3.89 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.01 Modify | 0.0012996 | 0.0012996 | 0.0012996 | 0.0 | 0.06 Other | | 0.198 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59918 ave 59918 max 59918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59918 Ave neighs/atom = 516.534 Neighbor list builds = 207 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760145 -2221.3815 -2221.3815 4499.7257 -3074.4631 4087.979 12485.661 -2221.3815 0 760200 -2221.4243 -2221.4243 -63.354036 1494.1859 -962.3787 -721.86927 -2221.4243 0 760300 -2221.4263 -2221.4263 181.37431 161.08733 117.22236 265.81325 -2221.4263 0 760400 -2221.4265 -2221.4265 -34.690075 -10.306163 -55.878672 -37.88539 -2221.4265 0 760500 -2221.4265 -2221.4265 0.035906717 -4.9024069 1.9391095 3.0710175 -2221.4265 0 760600 -2221.4265 -2221.4265 -0.80285498 -3.2020738 0.28136953 0.51213932 -2221.4265 0 760700 -2221.4265 -2221.4265 -0.63041486 0.22485797 -1.5983173 -0.51778527 -2221.4265 0 760800 -2221.4265 -2221.4265 0.49621446 -0.21829484 0.53474293 1.1721953 -2221.4265 0 760805 -2221.4265 -2221.4265 0.47054288 0.52039286 0.93690082 -0.045665039 -2221.4265 0 Loop time of 1.34653 on 1 procs for 660 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.38154587 -2221.42648677 -2221.42648677 Force two-norm initial, final = 13.3345 0.00111805 Force max component initial, final = 11.8451 0.000889003 Final line search alpha, max atom move = 1 0.000889003 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92436 | 0.92436 | 0.92436 | 0.0 | 68.65 Neigh | 0.24839 | 0.24839 | 0.24839 | 0.0 | 18.45 Comm | 0.054388 | 0.054388 | 0.054388 | 0.0 | 4.04 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.06 Other | | 0.1184 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59910 ave 59910 max 59910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59910 Ave neighs/atom = 516.466 Neighbor list builds = 217 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760805 -2220.723 -2220.723 3788.2393 -2338.8984 3193.2251 10510.391 -2220.723 0 760900 -2220.7548 -2220.7548 -24.784697 -65.57939 -2.3132981 -6.4614033 -2220.7548 0 761000 -2220.7549 -2220.7549 11.392534 -20.5316 32.797849 21.911353 -2220.7549 0 761100 -2220.7549 -2220.7549 -1.4300345 15.300135 -1.4422038 -18.148035 -2220.7549 0 761200 -2220.7549 -2220.7549 -1.6012466 -2.92056 -4.7170179 2.8338381 -2220.7549 0 761300 -2220.7549 -2220.7549 -3.5582423 -3.9102118 -7.0535667 0.28905146 -2220.7549 0 761400 -2220.7549 -2220.7549 -2.3826835 -2.7791456 -0.093596332 -4.2753086 -2220.7549 0 761500 -2220.7549 -2220.7549 0.018762801 0.015939918 0.022071882 0.018276602 -2220.7549 0 761522 -2220.7549 -2220.7549 0.042289513 0.038705754 0.031989205 0.05617358 -2220.7549 0 Loop time of 1.29348 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.72300907 -2220.75494586 -2220.75494586 Force two-norm initial, final = 11.1088 7.26481e-05 Force max component initial, final = 9.97368 5.33035e-05 Final line search alpha, max atom move = 1 5.33035e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90762 | 0.90762 | 0.90762 | 0.0 | 70.17 Neigh | 0.22302 | 0.22302 | 0.22302 | 0.0 | 17.24 Comm | 0.051915 | 0.051915 | 0.051915 | 0.0 | 4.01 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.06 Other | | 0.11 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59878 ave 59878 max 59878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59878 Ave neighs/atom = 516.19 Neighbor list builds = 201 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761522 -2220.229 -2220.229 2870.8559 -1652.5486 2303.5089 7961.6075 -2220.229 0 761600 -2220.247 -2220.247 -104.71378 -205.97817 -80.340563 -27.822612 -2220.247 0 761700 -2220.2474 -2220.2474 -5.9423329 7.1478552 -35.65602 10.681166 -2220.2474 0 761800 -2220.2474 -2220.2474 -1.7470935 -5.8787063 -0.54474206 1.1821678 -2220.2474 0 761900 -2220.2474 -2220.2474 -1.4397982 -2.2857236 -1.324315 -0.70935597 -2220.2474 0 762000 -2220.2474 -2220.2474 -1.7301744 -2.8516379 -1.1388139 -1.2000714 -2220.2474 0 762100 -2220.2474 -2220.2474 -0.72516095 -0.18405754 -1.227593 -0.76383229 -2220.2474 0 762200 -2220.2474 -2220.2474 -0.17134582 0.0033962108 -0.23630129 -0.28113238 -2220.2474 0 762300 -2220.2474 -2220.2474 -0.060645771 -0.11504186 -0.055091319 -0.011804135 -2220.2474 0 762338 -2220.2474 -2220.2474 -0.36204332 -0.49041119 -0.27669396 -0.31902482 -2220.2474 0 Loop time of 1.41841 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.22898917 -2220.24742887 -2220.24742887 Force two-norm initial, final = 8.36193 0.000646625 Force max component initial, final = 7.5567 0.00046557 Final line search alpha, max atom move = 1 0.00046557 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0214 | 1.0214 | 1.0214 | 0.0 | 72.01 Neigh | 0.21819 | 0.21819 | 0.21819 | 0.0 | 15.38 Comm | 0.056016 | 0.056016 | 0.056016 | 0.0 | 3.95 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.06 Other | | 0.1218 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59847 ave 59847 max 59847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59847 Ave neighs/atom = 515.922 Neighbor list builds = 218 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 : 762338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762338 -2219.9161 -2219.9161 1759.2809 -1101.2842 1367.0439 5012.0831 -2219.9161 0 762400 -2219.9234 -2219.9234 106.00473 -37.329191 302.57757 52.765815 -2219.9234 0 762500 -2219.9237 -2219.9237 -23.16486 -54.137733 14.418341 -29.775189 -2219.9237 0 762600 -2219.9237 -2219.9237 -18.263144 -7.4184624 -39.768536 -7.6024338 -2219.9237 0 762700 -2219.9237 -2219.9237 -0.95352052 -1.9750787 2.0242926 -2.9097756 -2219.9237 0 762800 -2219.9237 -2219.9237 0.45360871 0.48242688 0.55605467 0.3223446 -2219.9237 0 762900 -2219.9237 -2219.9237 0.050715033 0.039654595 0.11351146 -0.0010209554 -2219.9237 0 763000 -2219.9237 -2219.9237 0.32216174 0.26702064 0.33169095 0.36777362 -2219.9237 0 763100 -2219.9237 -2219.9237 0.080351777 -0.089472321 0.22473156 0.1057961 -2219.9237 0 763200 -2219.9237 -2219.9237 -0.00084436717 -0.035711033 -0.028623941 0.061801873 -2219.9237 0 763300 -2219.9237 -2219.9237 -8.6393832e-05 -0.019313486 0.015508228 0.003546076 -2219.9237 0 763400 -2219.9237 -2219.9237 0.00077596273 0.001417939 -0.0011072182 0.0020171673 -2219.9237 0 763429 -2219.9237 -2219.9237 0.0031314802 0.0043632668 0.0053993201 -0.00036814622 -2219.9237 0 Loop time of 1.8161 on 1 procs for 1091 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.91613472 -2219.92373487 -2219.92373487 Force two-norm initial, final = 5.26208 8.10395e-06 Force max component initial, final = 4.75799 5.12608e-06 Final line search alpha, max atom move = 1 5.12608e-06 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4036 | 1.4036 | 1.4036 | 0.0 | 77.29 Neigh | 0.16977 | 0.16977 | 0.16977 | 0.0 | 9.35 Comm | 0.069354 | 0.069354 | 0.069354 | 0.0 | 3.82 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.07 Other | | 0.1719 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59815 ave 59815 max 59815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59815 Ave neighs/atom = 515.647 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 : 763429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763429 -2219.7906 -2219.7906 755.44053 -434.47584 601.16018 2099.6373 -2219.7906 0 763500 -2219.792 -2219.792 44.719215 115.3718 -26.257535 45.043376 -2219.792 0 763600 -2219.792 -2219.792 -1.330974 6.0052026 -23.371298 13.373173 -2219.792 0 763700 -2219.792 -2219.792 -2.5841884 1.6399843 -1.3560225 -8.0365269 -2219.792 0 763800 -2219.792 -2219.792 -0.69406256 -0.79668082 -2.1306605 0.84515361 -2219.792 0 763900 -2219.792 -2219.792 -0.013954479 -0.01022016 0.00023728772 -0.031880563 -2219.792 0 764000 -2219.792 -2219.792 -0.0038419957 -0.0043662553 -0.0036771307 -0.0034826013 -2219.792 0 764100 -2219.792 -2219.792 6.2643996e-05 -0.00069642123 0.00033802068 0.00054633253 -2219.792 0 764152 -2219.792 -2219.792 5.5033095e-05 6.2544755e-05 5.9176091e-05 4.3378439e-05 -2219.792 0 Loop time of 1.30521 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.79055098 -2219.79202862 -2219.79202862 Force two-norm initial, final = 2.21392 9.17816e-08 Force max component initial, final = 1.99341 5.93837e-08 Final line search alpha, max atom move = 1 5.93837e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96545 | 0.96545 | 0.96545 | 0.0 | 73.97 Neigh | 0.16555 | 0.16555 | 0.16555 | 0.0 | 12.68 Comm | 0.051144 | 0.051144 | 0.051144 | 0.0 | 3.92 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.06 Other | | 0.1221 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59799 ave 59799 max 59799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59799 Ave neighs/atom = 515.509 Neighbor list builds = 144 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764152 -2219.8546 -2219.8546 -357.94049 129.43185 -237.83402 -965.41931 -2219.8546 0 764200 -2219.855 -2219.855 -1.1701163 21.999936 -39.872088 14.361804 -2219.855 0 764300 -2219.8551 -2219.8551 16.298322 42.517577 -3.4962351 9.8736233 -2219.8551 0 764400 -2219.8551 -2219.8551 4.1130541 13.853225 -7.5152039 6.0011414 -2219.8551 0 764500 -2219.8551 -2219.8551 -1.0591162 0.18694267 -2.9091689 -0.45512247 -2219.8551 0 764600 -2219.8551 -2219.8551 0.84208316 -0.22644052 -1.9358341 4.688524 -2219.8551 0 764700 -2219.8551 -2219.8551 0.25167036 0.53473862 0.29198794 -0.071715466 -2219.8551 0 764800 -2219.8551 -2219.8551 0.80349077 0.62357844 0.68291356 1.1039803 -2219.8551 0 764900 -2219.8551 -2219.8551 0.016950992 -0.29112058 0.048165597 0.29380795 -2219.8551 0 765000 -2219.8551 -2219.8551 0.00074180434 0.00075528113 0.0036183433 -0.0021482114 -2219.8551 0 765042 -2219.8551 -2219.8551 0.00036246969 0.00079563899 0.00032949071 -3.7720627e-05 -2219.8551 0 Loop time of 1.50721 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.85458311 -2219.85505622 -2219.85505622 Force two-norm initial, final = 1.01851 1.47828e-06 Force max component initial, final = 0.916617 7.554e-07 Final line search alpha, max atom move = 1 7.554e-07 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1485 | 1.1485 | 1.1485 | 0.0 | 76.20 Neigh | 0.15732 | 0.15732 | 0.15732 | 0.0 | 10.44 Comm | 0.058277 | 0.058277 | 0.058277 | 0.0 | 3.87 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.07 Other | | 0.1419 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 148 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765042 -2220.107 -2220.107 -1304.2797 862.80076 -988.28937 -3787.3506 -2220.107 0 765100 -2220.1114 -2220.1114 45.516444 30.866515 67.881998 37.80082 -2220.1114 0 765200 -2220.1116 -2220.1116 -12.211095 -15.939937 15.725097 -36.418445 -2220.1116 0 765300 -2220.1116 -2220.1116 2.1334502 1.7466442 -2.3977241 7.0514306 -2220.1116 0 765400 -2220.1116 -2220.1116 -1.8247962 -3.2734715 -4.5982223 2.3973053 -2220.1116 0 765500 -2220.1116 -2220.1116 0.2595674 0.26252758 0.54397415 -0.027799532 -2220.1116 0 765600 -2220.1116 -2220.1116 0.011076533 0.038342533 -0.052462785 0.04734985 -2220.1116 0 765700 -2220.1116 -2220.1116 0.0044588061 0.0076331419 0.018096266 -0.01235299 -2220.1116 0 765800 -2220.1116 -2220.1116 1.3186272e-05 4.962385e-07 -6.009804e-05 9.9160617e-05 -2220.1116 0 765813 -2220.1116 -2220.1116 -1.3870036e-06 -1.2991893e-06 -1.4818299e-06 -1.3799916e-06 -2220.1116 0 Loop time of 1.38221 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 = -2220.10701428 -2220.11158452 -2220.11158452 Force two-norm initial, final = 3.97068 2.55092e-09 Force max component initial, final = 3.59582 1.40679e-09 Final line search alpha, max atom move = 1 1.40679e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0061 | 1.0061 | 1.0061 | 0.0 | 72.79 Neigh | 0.19417 | 0.19417 | 0.19417 | 0.0 | 14.05 Comm | 0.054695 | 0.054695 | 0.054695 | 0.0 | 3.96 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.06 Other | | 0.1262 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 176 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765813 -2220.5431 -2220.5431 -2329.3016 1382.0984 -1844.8606 -6525.1426 -2220.5431 0 765900 -2220.5563 -2220.5563 -29.246034 3.0998069 -66.094431 -24.743477 -2220.5563 0 766000 -2220.5564 -2220.5564 -29.161145 -2.2388899 -71.009865 -14.234681 -2220.5564 0 766100 -2220.5564 -2220.5564 -3.3245553 8.9662819 -14.940372 -3.9995752 -2220.5564 0 766200 -2220.5564 -2220.5564 -0.21882846 1.5375063 -0.39342754 -1.8005642 -2220.5564 0 766300 -2220.5564 -2220.5564 -0.60550955 0.67886722 0.099453558 -2.5948494 -2220.5564 0 766400 -2220.5564 -2220.5564 0.7791038 0.49318569 1.4843774 0.35974825 -2220.5564 0 766500 -2220.5564 -2220.5564 -0.19995725 -0.27824557 -0.051934409 -0.26969176 -2220.5564 0 766600 -2220.5564 -2220.5564 0.0062800318 0.013083561 -0.0039870366 0.009743571 -2220.5564 0 766683 -2220.5564 -2220.5564 -0.0018889639 -0.0031718432 -0.001506862 -0.00098818654 -2220.5564 0 Loop time of 1.6176 on 1 procs for 870 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 = -2220.54310612 -2220.55643118 -2220.55643118 Force two-norm initial, final = 6.84452 5.55804e-06 Force max component initial, final = 6.19465 3.01064e-06 Final line search alpha, max atom move = 1 3.01064e-06 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1903 | 1.1903 | 1.1903 | 0.0 | 73.59 Neigh | 0.21549 | 0.21549 | 0.21549 | 0.0 | 13.32 Comm | 0.063554 | 0.063554 | 0.063554 | 0.0 | 3.93 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.06 Other | | 0.1471 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 200 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766683 -2221.1489 -2221.1489 -3196.4715 1967.8729 -2623.4738 -8933.8138 -2221.1489 0 766700 -2221.1704 -2221.1704 7.952937 348.09703 -9.3406359 -314.89758 -2221.1704 0 766800 -2221.1741 -2221.1741 -186.94457 -133.16921 -125.2627 -302.40179 -2221.1741 0 766900 -2221.1742 -2221.1742 49.546511 68.502421 69.789924 10.347189 -2221.1742 0 767000 -2221.1742 -2221.1742 -30.460676 -45.53634 -31.410283 -14.435404 -2221.1742 0 767100 -2221.1742 -2221.1742 0.32215122 0.34248752 0.30149668 0.32246945 -2221.1742 0 767200 -2221.1742 -2221.1742 0.1357282 0.44567419 -0.078145942 0.039656354 -2221.1742 0 767300 -2221.1742 -2221.1742 0.030488903 0.049309662 0.026090771 0.016066276 -2221.1742 0 767400 -2221.1742 -2221.1742 0.0010027294 -0.019455014 0.021262113 0.0012010896 -2221.1742 0 767500 -2221.1742 -2221.1742 -0.00026697314 -0.00030396873 -0.0002803978 -0.0002165529 -2221.1742 0 767600 -2221.1742 -2221.1742 -2.7720768e-08 2.789108e-08 -4.1317328e-08 -6.9736055e-08 -2221.1742 0 767629 -2221.1742 -2221.1742 -1.021872e-08 -8.5870479e-08 3.1442055e-07 -2.5920623e-07 -2221.1742 0 Loop time of 1.88816 on 1 procs for 946 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 = -2221.14890214 -2221.17416649 -2221.17416649 Force two-norm initial, final = 9.40769 4.15163e-10 Force max component initial, final = 8.48008 2.98402e-10 Final line search alpha, max atom move = 1 2.98402e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.421 | 1.421 | 1.421 | 0.0 | 75.26 Neigh | 0.21803 | 0.21803 | 0.21803 | 0.0 | 11.55 Comm | 0.067672 | 0.067672 | 0.067672 | 0.0 | 3.58 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.06 Other | | 0.1802 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59788 ave 59788 max 59788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59788 Ave neighs/atom = 515.414 Neighbor list builds = 180 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767629 -2221.8972 -2221.8972 -3903.3669 2538.4488 -3363.0809 -10885.469 -2221.8972 0 767700 -2221.9345 -2221.9345 -517.6122 -1105.5033 47.428024 -494.76131 -2221.9345 0 767800 -2221.9351 -2221.9351 22.127889 34.072587 -4.7645609 37.075641 -2221.9351 0 767900 -2221.9351 -2221.9351 -2.2659619 6.0914661 -3.1279564 -9.7613955 -2221.9351 0 768000 -2221.9351 -2221.9351 0.79614099 1.4802774 0.34302136 0.56512417 -2221.9351 0 768100 -2221.9351 -2221.9351 -2.0180354 -2.9887836 -1.8052946 -1.260028 -2221.9351 0 768200 -2221.9351 -2221.9351 0.33594657 0.78601809 0.78054321 -0.5587216 -2221.9351 0 768215 -2221.9351 -2221.9351 -0.097276561 0.50783457 0.4827692 -1.2824334 -2221.9351 0 Loop time of 1.2666 on 1 procs for 586 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 = -2221.89718896 -2221.93511365 -2221.93511365 Force two-norm initial, final = 11.5302 0.00147875 Force max component initial, final = 10.3305 0.0012171 Final line search alpha, max atom move = 1 0.0012171 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86425 | 0.86425 | 0.86425 | 0.0 | 68.23 Neigh | 0.23277 | 0.23277 | 0.23277 | 0.0 | 18.38 Comm | 0.046901 | 0.046901 | 0.046901 | 0.0 | 3.70 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.05 Other | | 0.1219 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 Neighbor list builds = 171 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768215 -2222.7381 -2222.7381 -4273.0231 3139.6095 -4081.9028 -11876.776 -2222.7381 0 768300 -2222.7842 -2222.7842 -46.998501 -61.654428 -52.798898 -26.542178 -2222.7842 0 768400 -2222.7847 -2222.7847 30.757206 -86.907933 70.766462 108.41309 -2222.7847 0 768500 -2222.7847 -2222.7847 -0.97083482 -13.667271 6.6701202 4.0846465 -2222.7847 0 768600 -2222.7847 -2222.7847 1.4730391 -1.3903141 4.0539639 1.7554674 -2222.7847 0 768700 -2222.7847 -2222.7847 0.19631928 0.51802138 1.1736456 -1.1027091 -2222.7847 0 768800 -2222.7847 -2222.7847 0.089618591 -0.22183869 0.49480933 -0.0041148655 -2222.7847 0 768900 -2222.7847 -2222.7847 -0.0039791876 0.036431093 -0.016822937 -0.031545719 -2222.7847 0 769000 -2222.7847 -2222.7847 -0.00020252257 -0.00034091606 -0.00015042442 -0.00011622721 -2222.7847 0 769014 -2222.7847 -2222.7847 -4.6605389e-06 -3.6527333e-06 -1.2675802e-05 2.3469187e-06 -2222.7847 0 Loop time of 1.48095 on 1 procs for 799 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 = -2222.73808682 -2222.78472034 -2222.78472034 Force two-norm initial, final = 12.7824 1.33435e-08 Force max component initial, final = 11.2686 1.20244e-08 Final line search alpha, max atom move = 1 1.20244e-08 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0658 | 1.0658 | 1.0658 | 0.0 | 71.97 Neigh | 0.23254 | 0.23254 | 0.23254 | 0.0 | 15.70 Comm | 0.055701 | 0.055701 | 0.055701 | 0.0 | 3.76 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.06 Other | | 0.1258 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59774 ave 59774 max 59774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59774 Ave neighs/atom = 515.293 Neighbor list builds = 194 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769014 -2223.5813 -2223.5813 -4212.5215 3810.9845 -4687.3439 -11761.205 -2223.5813 0 769100 -2223.6269 -2223.6269 -182.03394 -335.1737 -256.01292 45.084817 -2223.6269 0 769200 -2223.6274 -2223.6274 -78.680755 -55.834075 -154.65236 -25.555835 -2223.6274 0 769300 -2223.6274 -2223.6274 -0.70994608 0.80747248 0.18298783 -3.1202985 -2223.6274 0 769400 -2223.6274 -2223.6274 1.7893226 -0.21378008 2.4616203 3.1201276 -2223.6274 0 769500 -2223.6274 -2223.6274 -0.38574463 -3.2252818 1.099498 0.96854991 -2223.6274 0 769600 -2223.6274 -2223.6274 0.015558019 0.01550816 0.015091712 0.016074186 -2223.6274 0 769606 -2223.6274 -2223.6274 0.044393204 -0.19998516 0.062742249 0.27042252 -2223.6274 0 Loop time of 1.17669 on 1 procs for 592 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 = -2223.58128496 -2223.62740955 -2223.62740955 Force two-norm initial, final = 13.0231 0.000326714 Force max component initial, final = 11.156 0.000256522 Final line search alpha, max atom move = 1 0.000256522 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79057 | 0.79057 | 0.79057 | 0.0 | 67.19 Neigh | 0.23536 | 0.23536 | 0.23536 | 0.0 | 20.00 Comm | 0.043422 | 0.043422 | 0.043422 | 0.0 | 3.69 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.05 Other | | 0.1066 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 Neighbor list builds = 180 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769606 -2224.2833 -2224.2833 -3403.8764 4432.5346 -5088.8038 -9555.3601 -2224.2833 0 769700 -2224.3147 -2224.3147 -324.3464 -721.24313 -208.21441 -43.581643 -2224.3147 0 769800 -2224.315 -2224.315 -6.4928503 -4.8671417 -4.1165881 -10.494821 -2224.315 0 769900 -2224.315 -2224.315 -0.72187436 -3.6337072 1.8466911 -0.37860699 -2224.315 0 770000 -2224.315 -2224.315 -1.6546526 -1.9921066 -2.1788188 -0.79303253 -2224.315 0 770100 -2224.315 -2224.315 0.97280756 0.14740559 1.3211369 1.4498802 -2224.315 0 770200 -2224.315 -2224.315 -0.1871013 -0.12755737 -0.19003167 -0.24371487 -2224.315 0 770251 -2224.315 -2224.315 0.03442965 -0.19684233 -0.092237443 0.39236873 -2224.315 0 Loop time of 1.30982 on 1 procs for 645 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 = -2224.28332167 -2224.31501068 -2224.31501068 Force two-norm initial, final = 11.468 0.000472711 Force max component initial, final = 9.0613 0.000372103 Final line search alpha, max atom move = 1 0.000372103 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89273 | 0.89273 | 0.89273 | 0.0 | 68.16 Neigh | 0.2603 | 0.2603 | 0.2603 | 0.0 | 19.87 Comm | 0.05234 | 0.05234 | 0.05234 | 0.0 | 4.00 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.06 Other | | 0.1036 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 209 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770251 -2224.6483 -2224.6483 -1637.7424 5046.9297 -5159.7674 -4800.3896 -2224.6483 0 770300 -2224.6579 -2224.6579 20.56169 -212.38078 185.41267 88.653175 -2224.6579 0 770400 -2224.6581 -2224.6581 28.745316 108.48442 -14.120554 -8.1279229 -2224.6581 0 770500 -2224.6582 -2224.6582 1.6402173 1.1592522 7.8531599 -4.0917603 -2224.6582 0 770600 -2224.6582 -2224.6582 -5.2617866 -12.788153 -0.82893359 -2.1682728 -2224.6582 0 770700 -2224.6582 -2224.6582 0.7973857 1.3582261 2.2545403 -1.2206094 -2224.6582 0 770798 -2224.6582 -2224.6582 -0.61249339 -0.64593638 -0.40204522 -0.78949856 -2224.6582 0 Loop time of 1.46378 on 1 procs for 547 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.64825208 -2224.65815661 -2224.65815661 Force two-norm initial, final = 8.36861 0.0011293 Force max component initial, final = 4.892 0.000748555 Final line search alpha, max atom move = 1 0.000748555 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97438 | 0.97438 | 0.97438 | 0.0 | 66.57 Neigh | 0.2462 | 0.2462 | 0.2462 | 0.0 | 16.82 Comm | 0.077025 | 0.077025 | 0.077025 | 0.0 | 5.26 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.04 Other | | 0.1654 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 180 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770798 -2224.4751 -2224.4751 1067.6227 5323.789 -4774.6939 2653.773 -2224.4751 0 770800 -2224.4762 -2224.4762 228.02086 286.51738 347.20021 50.344978 -2224.4762 0 770900 -2224.4797 -2224.4797 -27.726074 -69.027713 -38.413709 24.263201 -2224.4797 0 771000 -2224.4798 -2224.4798 50.572897 -0.606164 125.89109 26.433768 -2224.4798 0 771100 -2224.4798 -2224.4798 3.5901033 3.7422266 5.0714911 1.9565922 -2224.4798 0 771200 -2224.4798 -2224.4798 -0.13660062 -1.9241263 0.86261963 0.65170481 -2224.4798 0 771222 -2224.4798 -2224.4798 -0.2093241 -0.53213937 -0.244245 0.14841206 -2224.4798 0 Loop time of 0.857156 on 1 procs for 424 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 = -2224.47505162 -2224.47984167 -2224.47984167 Force two-norm initial, final = 7.30873 0.000637531 Force max component initial, final = 5.04703 0.000504406 Final line search alpha, max atom move = 1 0.000504406 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52674 | 0.52674 | 0.52674 | 0.0 | 61.45 Neigh | 0.22581 | 0.22581 | 0.22581 | 0.0 | 26.34 Comm | 0.037565 | 0.037565 | 0.037565 | 0.0 | 4.38 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.06 Other | | 0.06644 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 Neighbor list builds = 212 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771222 -2223.6628 -2223.6628 4251.4568 5123.5439 -3972.1178 11602.944 -2223.6628 0 771300 -2223.7046 -2223.7046 -42.443684 -179.09768 90.345013 -38.578383 -2223.7046 0 771400 -2223.7054 -2223.7054 15.73163 13.046947 10.802602 23.345341 -2223.7054 0 771500 -2223.7055 -2223.7055 -2.1235326 -6.9982808 -14.962202 15.589885 -2223.7055 0 771600 -2223.7055 -2223.7055 -1.6126425 -1.2447814 -2.0694195 -1.5237266 -2223.7055 0 771700 -2223.7055 -2223.7055 -0.6597126 -0.88547211 -0.43257607 -0.66108963 -2223.7055 0 771800 -2223.7055 -2223.7055 0.23212062 1.5396726 0.31661086 -1.1599217 -2223.7055 0 771900 -2223.7055 -2223.7055 0.37377701 0.40144095 0.68834457 0.031545518 -2223.7055 0 772000 -2223.7055 -2223.7055 -0.025594754 0.028395108 -0.025097642 -0.080081728 -2223.7055 0 772100 -2223.7055 -2223.7055 -0.0092413133 -0.031122886 0.014546347 -0.011147401 -2223.7055 0 772200 -2223.7055 -2223.7055 -0.00029415206 0.0003409733 -0.00028232272 -0.00094110675 -2223.7055 0 772300 -2223.7055 -2223.7055 -2.4888706e-06 2.5942298e-05 2.2864108e-05 -5.6273019e-05 -2223.7055 0 772345 -2223.7055 -2223.7055 1.0685276e-06 1.6588995e-06 -1.1179761e-07 1.6584809e-06 -2223.7055 0 Loop time of 3.02676 on 1 procs for 1123 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 = -2223.66284728 -2223.70549232 -2223.70549232 Force two-norm initial, final = 13.1138 2.33568e-09 Force max component initial, final = 11.0004 1.57295e-09 Final line search alpha, max atom move = 1 1.57295e-09 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.073 | 2.073 | 2.073 | 0.0 | 68.49 Neigh | 0.48094 | 0.48094 | 0.48094 | 0.0 | 15.89 Comm | 0.12404 | 0.12404 | 0.12404 | 0.0 | 4.10 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.001298 | 0.001298 | 0.001298 | 0.0 | 0.04 Other | | 0.3472 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 Neighbor list builds = 246 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772345 -2222.2971 -2222.2971 7315.6393 4375.6447 -2872.4354 20443.709 -2222.2971 0 772400 -2222.4112 -2222.4112 48.158468 599.11753 -38.688972 -415.95315 -2222.4112 0 772500 -2222.4156 -2222.4156 -653.58281 -1890.6988 -1059.0832 989.03362 -2222.4156 0 772600 -2222.4162 -2222.4162 60.332022 16.326551 -16.659268 181.32878 -2222.4162 0 772700 -2222.4162 -2222.4162 -3.3157084 -4.7677364 -2.3426252 -2.8367636 -2222.4162 0 772800 -2222.4162 -2222.4162 -0.51334467 -0.70211411 -0.39581743 -0.44210248 -2222.4162 0 772900 -2222.4162 -2222.4162 -0.11783727 -0.033463977 -0.17054543 -0.14950241 -2222.4162 0 773000 -2222.4162 -2222.4162 -0.06503478 0.15627286 0.10960404 -0.46098124 -2222.4162 0 773100 -2222.4162 -2222.4162 -0.014883194 -0.075119814 0.011814334 0.018655897 -2222.4162 0 773200 -2222.4162 -2222.4162 6.1830757e-05 -0.0016347193 -0.00071114008 0.0025313516 -2222.4162 0 773300 -2222.4162 -2222.4162 -3.7560218e-05 9.9467228e-06 -2.9059678e-05 -9.3567698e-05 -2222.4162 0 773400 -2222.4162 -2222.4162 -6.1972363e-07 3.5306889e-06 -2.7854177e-06 -2.6044421e-06 -2222.4162 0 773500 -2222.4162 -2222.4162 -5.6101579e-08 -2.0034608e-07 1.1239759e-08 2.0801583e-08 -2222.4162 0 773514 -2222.4162 -2222.4162 -5.4478381e-08 -7.7021931e-08 -5.7734825e-08 -2.8678388e-08 -2222.4162 0 Loop time of 2.49541 on 1 procs for 1169 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 = -2222.29709587 -2222.41616077 -2222.41616077 Force two-norm initial, final = 20.9593 1.43973e-10 Force max component initial, final = 19.3865 7.30673e-11 Final line search alpha, max atom move = 1 7.30673e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8149 | 1.8149 | 1.8149 | 0.0 | 72.73 Neigh | 0.35196 | 0.35196 | 0.35196 | 0.0 | 14.10 Comm | 0.12207 | 0.12207 | 0.12207 | 0.0 | 4.89 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Modify | 0.0013137 | 0.0013137 | 0.0013137 | 0.0 | 0.05 Other | | 0.2048 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 248 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773514 -2220.6071 -2220.6071 9415.5223 3140.5624 -1812.5659 26918.57 -2220.6071 0 773600 -2220.7979 -2220.7979 -321.11626 -194.79101 281.66567 -1050.2234 -2220.7979 0 773700 -2220.8006 -2220.8006 -11.603071 25.172028 -108.83621 48.854964 -2220.8006 0 773800 -2220.8007 -2220.8007 -5.5127762 -16.857709 22.486545 -22.167165 -2220.8007 0 773900 -2220.8007 -2220.8007 -0.77910368 -7.3075114 5.1862316 -0.21603126 -2220.8007 0 774000 -2220.8007 -2220.8007 -0.54591108 -0.59829609 -0.39340254 -0.64603462 -2220.8007 0 774095 -2220.8007 -2220.8007 -0.021598664 0.012019242 0.069622411 -0.14643765 -2220.8007 0 Loop time of 1.098 on 1 procs for 581 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 = -2220.60707821 -2220.80066081 -2220.80066081 Force two-norm initial, final = 27.0033 0.000276512 Force max component initial, final = 25.5364 0.000138904 Final line search alpha, max atom move = 1 0.000138904 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72197 | 0.72197 | 0.72197 | 0.0 | 65.75 Neigh | 0.23902 | 0.23902 | 0.23902 | 0.0 | 21.77 Comm | 0.045974 | 0.045974 | 0.045974 | 0.0 | 4.19 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.06 Other | | 0.09028 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59759 ave 59759 max 59759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59759 Ave neighs/atom = 515.164 Neighbor list builds = 224 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774095 -2218.8271 -2218.8271 10417.478 1831.9009 -967.52341 30388.057 -2218.8271 0 774100 -2218.9789 -2218.9789 -16854.952 -13724.305 -15522.192 -21318.358 -2218.9789 0 774200 -2219.0605 -2219.0605 -2585.4083 -2613.4995 -1500.7634 -3641.9621 -2219.0605 0 774300 -2219.0615 -2219.0615 -219.53312 -214.93478 -286.74124 -156.92334 -2219.0615 0 774400 -2219.0616 -2219.0616 -5.2669972 -47.097348 30.219638 1.0767185 -2219.0616 0 774500 -2219.0616 -2219.0616 -17.706568 -26.229182 -17.844193 -9.046329 -2219.0616 0 774600 -2219.0616 -2219.0616 -6.8058566 -3.160152 -4.2556086 -13.001809 -2219.0616 0 774700 -2219.0616 -2219.0616 0.012488991 0.053030018 0.024221308 -0.039784352 -2219.0616 0 774800 -2219.0616 -2219.0616 0.0038007201 0.00392301 0.0038858752 0.0035932751 -2219.0616 0 774824 -2219.0616 -2219.0616 0.015680074 0.0017359001 -0.044057634 0.089361957 -2219.0616 0 Loop time of 1.40994 on 1 procs for 729 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 = -2218.8271131 -2219.06157508 -2219.06157508 Force two-norm initial, final = 30.2583 0.000103281 Force max component initial, final = 28.8424 8.4809e-05 Final line search alpha, max atom move = 1 8.4809e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94012 | 0.94012 | 0.94012 | 0.0 | 66.68 Neigh | 0.29748 | 0.29748 | 0.29748 | 0.0 | 21.10 Comm | 0.057924 | 0.057924 | 0.057924 | 0.0 | 4.11 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.05 Other | | 0.1135 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59740 ave 59740 max 59740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59740 Ave neighs/atom = 515 Neighbor list builds = 286 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774824 -2217.117 -2217.117 10343.037 665.58464 -412.73414 30776.261 -2217.117 0 774900 -2217.3467 -2217.3467 -112.25708 -106.9625 -73.705845 -156.1029 -2217.3467 0 775000 -2217.3528 -2217.3528 56.930544 192.51894 -127.05685 105.32955 -2217.3528 0 775100 -2217.3528 -2217.3528 -4.3778545 9.9516185 -16.418835 -6.6663475 -2217.3528 0 775200 -2217.3528 -2217.3528 -2.3992201 -4.7525205 -1.8111358 -0.63400399 -2217.3528 0 775229 -2217.3528 -2217.3528 0.50939743 0.30672607 0.62688098 0.59458523 -2217.3528 0 Loop time of 0.958372 on 1 procs for 405 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 = -2217.11695153 -2217.35284918 -2217.35284918 Force two-norm initial, final = 30.5711 0.00102142 Force max component initial, final = 29.2277 0.000595664 Final line search alpha, max atom move = 1 0.000595664 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61583 | 0.61583 | 0.61583 | 0.0 | 64.26 Neigh | 0.23307 | 0.23307 | 0.23307 | 0.0 | 24.32 Comm | 0.035394 | 0.035394 | 0.035394 | 0.0 | 3.69 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.01 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.04 Other | | 0.0736 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59728 ave 59728 max 59728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59728 Ave neighs/atom = 514.897 Neighbor list builds = 219 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 : 775229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775229 -2215.558 -2215.558 9624.359 -277.58705 -94.301658 29244.966 -2215.558 0 775300 -2215.7666 -2215.7666 236.80278 147.37136 410.12237 152.91462 -2215.7666 0 775400 -2215.7685 -2215.7685 43.403209 2.7149351 91.085592 36.409101 -2215.7685 0 775500 -2215.7686 -2215.7686 -14.015811 -27.910709 -36.397066 22.260342 -2215.7686 0 775600 -2215.7686 -2215.7686 1.5478537 -2.1962336 6.6671946 0.1726001 -2215.7686 0 775700 -2215.7686 -2215.7686 4.3689896 4.0372924 3.8982687 5.1714078 -2215.7686 0 775800 -2215.7686 -2215.7686 0.079305474 0.11068515 0.14538863 -0.018157363 -2215.7686 0 775900 -2215.7686 -2215.7686 0.0062474063 -0.00094551383 -0.045068276 0.064756008 -2215.7686 0 776000 -2215.7686 -2215.7686 0.003128318 0.0039851599 0.0038166309 0.0015831633 -2215.7686 0 776100 -2215.7686 -2215.7686 9.5629487e-05 0.00022686893 9.6398988e-05 -3.6379455e-05 -2215.7686 0 776120 -2215.7686 -2215.7686 1.6307681e-05 6.0269654e-05 1.5255989e-05 -2.66026e-05 -2215.7686 0 Loop time of 2.19865 on 1 procs for 891 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 = -2215.55795798 -2215.76858502 -2215.76858502 Force two-norm initial, final = 29.0243 6.44496e-08 Force max component initial, final = 27.7901 5.73109e-08 Final line search alpha, max atom move = 1 5.73109e-08 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4796 | 1.4796 | 1.4796 | 0.0 | 67.30 Neigh | 0.43479 | 0.43479 | 0.43479 | 0.0 | 19.78 Comm | 0.067401 | 0.067401 | 0.067401 | 0.0 | 3.07 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.05 Other | | 0.2156 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59736 ave 59736 max 59736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59736 Ave neighs/atom = 514.966 Neighbor list builds = 241 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 : 776120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776120 -2214.1826 -2214.1826 8662.9886 -736.03785 48.633897 26676.37 -2214.1826 0 776200 -2214.3529 -2214.3529 -250.12016 -692.31915 -312.48698 254.44566 -2214.3529 0 776300 -2214.3564 -2214.3564 -169.33247 -95.761243 -203.95354 -208.28264 -2214.3564 0 776400 -2214.3565 -2214.3565 -4.4697793 -5.8972816 -1.2522334 -6.2598228 -2214.3565 0 776500 -2214.3565 -2214.3565 -3.9744341 -3.4697663 -6.7727365 -1.6807996 -2214.3565 0 776600 -2214.3565 -2214.3565 -4.0013891 -5.8133957 -1.0456048 -5.1451668 -2214.3565 0 776631 -2214.3565 -2214.3565 0.24112508 1.490277 0.1186611 -0.88556288 -2214.3565 0 Loop time of 1.19517 on 1 procs for 511 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 = -2214.1826395 -2214.3565225 -2214.3565225 Force two-norm initial, final = 26.4612 0.00167407 Force max component initial, final = 25.3641 0.00141786 Final line search alpha, max atom move = 1 0.00141786 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76597 | 0.76597 | 0.76597 | 0.0 | 64.09 Neigh | 0.2772 | 0.2772 | 0.2772 | 0.0 | 23.19 Comm | 0.047151 | 0.047151 | 0.047151 | 0.0 | 3.95 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.05 Other | | 0.1041 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 228 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776631 -2214.1296 -2214.1296 1267.2549 293.57085 -420.81538 3929.0094 -2214.1296 0 776700 -2214.1337 -2214.1337 9.9646078 23.229406 2.6427558 4.0216612 -2214.1337 0 776800 -2214.1338 -2214.1338 -6.5047498 -8.963575 3.7106265 -14.261301 -2214.1338 0 776900 -2214.1338 -2214.1338 -6.2376239 4.7269466 -6.4956105 -16.944208 -2214.1338 0 777000 -2214.1338 -2214.1338 -0.4086985 0.6077529 -2.6895878 0.85573935 -2214.1338 0 777100 -2214.1338 -2214.1338 0.011017027 0.0016827122 -0.035376063 0.06674443 -2214.1338 0 777200 -2214.1338 -2214.1338 0.0010980422 0.00076575449 0.0010475525 0.0014808197 -2214.1338 0 777300 -2214.1338 -2214.1338 0.00012106684 -3.9501282e-05 0.00020418013 0.00019852167 -2214.1338 0 777400 -2214.1338 -2214.1338 1.9140882e-06 2.6854485e-06 1.7041721e-06 1.3526438e-06 -2214.1338 0 777419 -2214.1338 -2214.1338 -2.3029897e-06 -3.6688462e-06 2.4695235e-07 -3.4870752e-06 -2214.1338 0 Loop time of 1.66102 on 1 procs for 788 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 = -2214.12962209 -2214.13383982 -2214.13383982 Force two-norm initial, final = 3.92463 4.83633e-09 Force max component initial, final = 3.73778 3.49057e-09 Final line search alpha, max atom move = 1 3.49057e-09 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2295 | 1.2295 | 1.2295 | 0.0 | 74.02 Neigh | 0.20496 | 0.20496 | 0.20496 | 0.0 | 12.34 Comm | 0.065413 | 0.065413 | 0.065413 | 0.0 | 3.94 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.05 Other | | 0.1601 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59760 ave 59760 max 59760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59760 Ave neighs/atom = 515.172 Neighbor list builds = 133 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777419 -2212.7771 -2212.7771 7568.1468 -1012.0072 84.557059 23631.89 -2212.7771 0 777500 -2212.9106 -2212.9106 -265.34982 -83.725255 -319.58687 -392.73732 -2212.9106 0 777600 -2212.913 -2212.913 -73.273027 -206.99253 21.297225 -34.12378 -2212.913 0 777700 -2212.913 -2212.913 7.4532627 3.0236511 14.345891 4.9902454 -2212.913 0 777800 -2212.913 -2212.913 4.2285714 12.906011 -6.881019 6.6607224 -2212.913 0 777900 -2212.913 -2212.913 0.3840723 0.19829565 1.1246199 -0.17069869 -2212.913 0 778000 -2212.913 -2212.913 0.14282261 0.062660059 -0.35380179 0.71960956 -2212.913 0 778100 -2212.913 -2212.913 0.040361722 0.1713973 -0.04262282 -0.0076893157 -2212.913 0 778200 -2212.913 -2212.913 -0.0012302892 0.013475454 -0.0074725804 -0.0096937411 -2212.913 0 778300 -2212.913 -2212.913 4.5074991e-05 0.00030809328 -0.00010471522 -6.8153085e-05 -2212.913 0 778400 -2212.913 -2212.913 -5.3015534e-07 -2.9536699e-07 -9.4902221e-07 -3.4607683e-07 -2212.913 0 778467 -2212.913 -2212.913 -1.4442806e-08 -1.0592244e-07 9.5735449e-09 5.3020479e-08 -2212.913 0 Loop time of 2.16007 on 1 procs for 1048 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 = -2212.77707572 -2212.91298559 -2212.91298559 Force two-norm initial, final = 23.4321 1.60812e-10 Force max component initial, final = 22.4837 1.00832e-10 Final line search alpha, max atom move = 1 1.00832e-10 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6468 | 1.6468 | 1.6468 | 0.0 | 76.24 Neigh | 0.23861 | 0.23861 | 0.23861 | 0.0 | 11.05 Comm | 0.082263 | 0.082263 | 0.082263 | 0.0 | 3.81 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.05 Other | | 0.191 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59734 ave 59734 max 59734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59734 Ave neighs/atom = 514.948 Neighbor list builds = 217 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 : 778467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778467 -2211.7868 -2211.7868 6285.372 -1221.7515 94.755012 19983.113 -2211.7868 0 778500 -2211.8771 -2211.8771 -184.39266 -603.87933 -463.12137 513.82273 -2211.8771 0 778600 -2211.8849 -2211.8849 -51.470053 -68.359129 -51.642162 -34.408867 -2211.8849 0 778700 -2211.8856 -2211.8856 -3.7723837 -5.877412 1.1180636 -6.5578026 -2211.8856 0 778800 -2211.8856 -2211.8856 3.3851961 4.7658315 4.8347743 0.55498238 -2211.8856 0 778900 -2211.8856 -2211.8856 -0.84106802 1.101002 -1.0846888 -2.5395173 -2211.8856 0 779000 -2211.8856 -2211.8856 -1.1755259 1.6874912 -2.9018546 -2.3122143 -2211.8856 0 779100 -2211.8856 -2211.8856 -0.13300867 -0.16900205 -0.2993032 0.069279237 -2211.8856 0 779200 -2211.8856 -2211.8856 -0.0030539286 -0.0071909647 -0.0014062936 -0.0005645276 -2211.8856 0 779218 -2211.8856 -2211.8856 -0.0030819174 -0.014886971 0.00038428572 0.0052569334 -2211.8856 0 Loop time of 2.0827 on 1 procs for 751 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 = -2211.7868071 -2211.88561209 -2211.88561209 Force two-norm initial, final = 19.831 1.50819e-05 Force max component initial, final = 19.0217 1.41775e-05 Final line search alpha, max atom move = 1 1.41775e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.407 | 1.407 | 1.407 | 0.0 | 67.56 Neigh | 0.42914 | 0.42914 | 0.42914 | 0.0 | 20.61 Comm | 0.084023 | 0.084023 | 0.084023 | 0.0 | 4.03 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.04 Other | | 0.1615 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59708 ave 59708 max 59708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59708 Ave neighs/atom = 514.724 Neighbor list builds = 210 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779218 -2210.9758 -2210.9758 5138.0081 -1179.1366 115.0071 16478.154 -2210.9758 0 779300 -2211.0427 -2211.0427 13.48149 718.28628 -921.57053 243.72872 -2211.0427 0 779400 -2211.0437 -2211.0437 164.05432 187.46162 97.971191 206.73014 -2211.0437 0 779500 -2211.0437 -2211.0437 -3.4998971 -2.401912 -2.9281666 -5.1696128 -2211.0437 0 779600 -2211.0437 -2211.0437 -0.68144011 -0.18831978 -1.4120776 -0.44392301 -2211.0437 0 779700 -2211.0437 -2211.0437 -0.93187057 0.74795934 -2.5953914 -0.94817963 -2211.0437 0 779800 -2211.0437 -2211.0437 0.096953729 0.12150643 0.038804269 0.13055048 -2211.0437 0 779900 -2211.0437 -2211.0437 -0.17599174 -0.20833542 -0.15254038 -0.16709942 -2211.0437 0 780000 -2211.0437 -2211.0437 -0.0020378881 -0.0022858294 -0.0029635799 -0.00086425501 -2211.0437 0 780100 -2211.0437 -2211.0437 -2.8769141e-05 -3.5166025e-05 -4.3950211e-05 -7.1911884e-06 -2211.0437 0 780200 -2211.0437 -2211.0437 -1.5201953e-08 2.540713e-07 -6.1760272e-07 3.1792556e-07 -2211.0437 0 780300 -2211.0437 -2211.0437 -4.2343414e-08 -4.5790654e-08 -6.4259858e-08 -1.6979732e-08 -2211.0437 0 780329 -2211.0437 -2211.0437 8.7343497e-09 1.6569353e-09 -3.1407567e-08 5.595368e-08 -2211.0437 0 Loop time of 2.26601 on 1 procs for 1111 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 = -2210.97578176 -2211.04372566 -2211.04372566 Force two-norm initial, final = 16.3579 8.97549e-11 Force max component initial, final = 15.6921 5.32846e-11 Final line search alpha, max atom move = 1 5.32846e-11 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.668 | 1.668 | 1.668 | 0.0 | 73.61 Neigh | 0.28491 | 0.28491 | 0.28491 | 0.0 | 12.57 Comm | 0.079407 | 0.079407 | 0.079407 | 0.0 | 3.50 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.06 Other | | 0.2321 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59641 ave 59641 max 59641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59641 Ave neighs/atom = 514.147 Neighbor list builds = 218 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780329 -2210.3356 -2210.3356 4005.9927 -1084.825 94.183632 13008.62 -2210.3356 0 780400 -2210.3782 -2210.3782 172.49769 -210.56901 883.48381 -155.42172 -2210.3782 0 780500 -2210.3788 -2210.3788 -85.396801 -21.096381 -115.17935 -119.91467 -2210.3788 0 780600 -2210.3788 -2210.3788 2.1411741 0.032431362 5.8376419 0.55344896 -2210.3788 0 780700 -2210.3788 -2210.3788 2.4912103 6.081942 2.8931744 -1.5014853 -2210.3788 0 780800 -2210.3788 -2210.3788 -0.02804482 0.08301292 0.090930747 -0.25807813 -2210.3788 0 780900 -2210.3788 -2210.3788 -0.09539297 -0.041872376 -0.19507096 -0.049235574 -2210.3788 0 781000 -2210.3788 -2210.3788 -0.081742781 -0.32342289 -0.1790286 0.25722315 -2210.3788 0 781100 -2210.3788 -2210.3788 -0.019552945 -0.063998731 -0.021982957 0.027322853 -2210.3788 0 781200 -2210.3788 -2210.3788 -0.00037434225 -0.001196165 0.0017456537 -0.0016725154 -2210.3788 0 781300 -2210.3788 -2210.3788 -7.0934598e-07 1.2037945e-05 -6.1671912e-06 -7.9987921e-06 -2210.3788 0 781348 -2210.3788 -2210.3788 -6.2122396e-06 -2.7603119e-06 -5.8826958e-06 -9.9937112e-06 -2210.3788 0 Loop time of 2.08892 on 1 procs for 1019 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 = -2210.33564873 -2210.37881177 -2210.37881177 Force two-norm initial, final = 12.9247 1.59699e-08 Force max component initial, final = 12.3926 9.52046e-09 Final line search alpha, max atom move = 1 9.52046e-09 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5947 | 1.5947 | 1.5947 | 0.0 | 76.34 Neigh | 0.22956 | 0.22956 | 0.22956 | 0.0 | 10.99 Comm | 0.088567 | 0.088567 | 0.088567 | 0.0 | 4.24 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.05 Other | | 0.1747 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 155 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781348 -2209.857 -2209.857 3008.881 -829.85868 100.98624 9755.5155 -2209.857 0 781400 -2209.8806 -2209.8806 -295.44907 -32.910519 -458.28916 -395.14755 -2209.8806 0 781500 -2209.8816 -2209.8816 -12.482056 5.6870026 -0.030328085 -43.102843 -2209.8816 0 781600 -2209.8816 -2209.8816 -13.17281 3.7263666 -43.655896 0.41110005 -2209.8816 0 781700 -2209.8816 -2209.8816 -2.4624855 -7.6807717 1.5153439 -1.2220286 -2209.8816 0 781788 -2209.8816 -2209.8816 0.14446531 -0.008234878 0.56538071 -0.12374991 -2209.8816 0 Loop time of 0.989687 on 1 procs for 440 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.85704288 -2209.88162265 -2209.88162265 Force two-norm initial, final = 9.69065 0.00077472 Force max component initial, final = 9.29623 0.000538871 Final line search alpha, max atom move = 1 0.000538871 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6222 | 0.6222 | 0.6222 | 0.0 | 62.87 Neigh | 0.24342 | 0.24342 | 0.24342 | 0.0 | 24.60 Comm | 0.041324 | 0.041324 | 0.041324 | 0.0 | 4.18 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.06 Other | | 0.08205 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 200 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781788 -2209.5338 -2209.5338 1959.5322 -671.15694 55.618614 6494.1349 -2209.5338 0 781800 -2209.5429 -2209.5429 2.5596242 -61.066386 202.5213 -133.77604 -2209.5429 0 781900 -2209.5452 -2209.5452 162.02469 400.87839 -69.322413 154.51811 -2209.5452 0 782000 -2209.5452 -2209.5452 -9.3548626 -5.7438639 -7.9278355 -14.392888 -2209.5452 0 782100 -2209.5452 -2209.5452 -0.90859779 -0.66066733 2.5539516 -4.6190777 -2209.5452 0 782200 -2209.5452 -2209.5452 -0.94923753 -1.6957434 -0.830021 -0.32194822 -2209.5452 0 782300 -2209.5452 -2209.5452 0.080594443 0.42990373 -0.23777138 0.049650974 -2209.5452 0 782353 -2209.5452 -2209.5452 0.02950708 -0.10751043 0.20301987 -0.0069881982 -2209.5452 0 Loop time of 1.58249 on 1 procs for 565 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 = -2209.53384742 -2209.54519911 -2209.54519911 Force two-norm initial, final = 6.46684 0.00030009 Force max component initial, final = 6.18978 0.000193531 Final line search alpha, max atom move = 1 0.000193531 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97252 | 0.97252 | 0.97252 | 0.0 | 61.45 Neigh | 0.44223 | 0.44223 | 0.44223 | 0.0 | 27.94 Comm | 0.054424 | 0.054424 | 0.054424 | 0.0 | 3.44 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.04 Other | | 0.1125 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 202 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782353 -2209.3614 -2209.3614 1095.8674 -262.78216 27.673711 3522.7107 -2209.3614 0 782400 -2209.3647 -2209.3647 -94.673539 210.26624 -379.60061 -114.68625 -2209.3647 0 782500 -2209.3648 -2209.3648 -3.6808484 -5.6771173 -3.2547894 -2.1106385 -2209.3648 0 782600 -2209.3648 -2209.3648 -1.5313464 -1.2562804 -1.0119642 -2.3257944 -2209.3648 0 782700 -2209.3648 -2209.3648 1.8570887 0.28915504 -2.1079853 7.3900963 -2209.3648 0 782800 -2209.3648 -2209.3648 -0.01570205 -0.020999099 -0.017633431 -0.0084736186 -2209.3648 0 782900 -2209.3648 -2209.3648 -4.0747526e-05 3.5705188e-05 -5.0467309e-05 -0.00010748046 -2209.3648 0 783000 -2209.3648 -2209.3648 -4.5090565e-07 -3.5754288e-06 5.0229104e-06 -2.8001986e-06 -2209.3648 0 783021 -2209.3648 -2209.3648 9.7918931e-07 1.9779557e-06 -6.8860252e-07 1.6482147e-06 -2209.3648 0 Loop time of 2.1555 on 1 procs for 668 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 = -2209.36138593 -2209.36483852 -2209.36483852 Force two-norm initial, final = 3.5004 3.84167e-09 Force max component initial, final = 3.35812 1.88571e-09 Final line search alpha, max atom move = 1 1.88571e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5844 | 1.5844 | 1.5844 | 0.0 | 73.51 Neigh | 0.24608 | 0.24608 | 0.24608 | 0.0 | 11.42 Comm | 0.1091 | 0.1091 | 0.1091 | 0.0 | 5.06 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.04 Other | | 0.2149 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8076 ave 8076 max 8076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 137 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 : 783021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783021 -2209.3374 -2209.3374 219.74119 38.888501 56.165713 564.16937 -2209.3374 0 783100 -2209.3377 -2209.3377 -0.73095948 13.182419 -17.769559 2.3942617 -2209.3377 0 783200 -2209.3377 -2209.3377 -10.492356 -6.952738 -22.109527 -2.4148043 -2209.3377 0 783300 -2209.3377 -2209.3377 2.9162253 3.2568322 4.4605731 1.0312705 -2209.3377 0 783400 -2209.3377 -2209.3377 -1.0709629 -1.8290146 -0.87600221 -0.50787202 -2209.3377 0 783500 -2209.3377 -2209.3377 -0.0018893311 -0.011115994 -0.016310677 0.021758678 -2209.3377 0 783600 -2209.3377 -2209.3377 -0.0015254668 -0.00054468767 -0.0032620881 -0.00076962473 -2209.3377 0 783662 -2209.3377 -2209.3377 -2.5608001e-05 0.00081875354 -0.0004743706 -0.00042120694 -2209.3377 0 Loop time of 1.40882 on 1 procs for 641 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 = -2209.33742608 -2209.33767545 -2209.33767545 Force two-norm initial, final = 0.600267 9.96597e-07 Force max component initial, final = 0.537856 7.80578e-07 Final line search alpha, max atom move = 1 7.80578e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0677 | 1.0677 | 1.0677 | 0.0 | 75.79 Neigh | 0.14966 | 0.14966 | 0.14966 | 0.0 | 10.62 Comm | 0.044061 | 0.044061 | 0.044061 | 0.0 | 3.13 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.05 Other | | 0.1465 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 783662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783662 -2209.4611 -2209.4611 -733.56963 202.39513 -56.400385 -2346.7037 -2209.4611 0 783700 -2209.4626 -2209.4626 141.83447 161.98845 217.44553 46.069423 -2209.4626 0 783800 -2209.4628 -2209.4628 -21.889002 -44.790082 -1.3920889 -19.484834 -2209.4628 0 783900 -2209.4628 -2209.4628 0.55608187 -3.9872239 8.1615463 -2.5060768 -2209.4628 0 784000 -2209.4628 -2209.4628 13.439047 4.7552388 17.892565 17.669337 -2209.4628 0 784100 -2209.4628 -2209.4628 0.57386776 -0.0042788353 1.0516632 0.67421895 -2209.4628 0 784200 -2209.4628 -2209.4628 0.25049004 0.45870547 0.11482528 0.17793938 -2209.4628 0 784300 -2209.4628 -2209.4628 -0.42607677 -0.50677722 -0.76649919 -0.0049538995 -2209.4628 0 784400 -2209.4628 -2209.4628 -0.020444854 -0.0045428195 -0.10824642 0.051454682 -2209.4628 0 784500 -2209.4628 -2209.4628 0.0054751449 -0.0027198554 0.098808402 -0.079663112 -2209.4628 0 784600 -2209.4628 -2209.4628 0.00084132366 -0.00083506377 0.0028766693 0.0004823655 -2209.4628 0 784700 -2209.4628 -2209.4628 0.0020052342 0.0037901945 0.0096980153 -0.0074725071 -2209.4628 0 784800 -2209.4628 -2209.4628 -2.679389e-06 -1.5726779e-05 -2.1468291e-05 2.9156903e-05 -2209.4628 0 784861 -2209.4628 -2209.4628 1.5542375e-07 2.4753883e-07 1.1193626e-07 1.0679615e-07 -2209.4628 0 Loop time of 2.48046 on 1 procs for 1199 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 = -2209.46107083 -2209.46277258 -2209.46277258 Force two-norm initial, final = 2.34043 3.41941e-10 Force max component initial, final = 2.23729 2.35983e-10 Final line search alpha, max atom move = 1 2.35983e-10 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8316 | 1.8316 | 1.8316 | 0.0 | 73.84 Neigh | 0.27702 | 0.27702 | 0.27702 | 0.0 | 11.17 Comm | 0.10424 | 0.10424 | 0.10424 | 0.0 | 4.20 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.01 Modify | 0.0013812 | 0.0013812 | 0.0013812 | 0.0 | 0.06 Other | | 0.2659 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 198 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784861 -2209.7339 -2209.7339 -1566.1199 476.35162 -42.228804 -5132.4824 -2209.7339 0 784900 -2209.741 -2209.741 -374.51308 -274.31043 -820.45868 -28.770149 -2209.741 0 785000 -2209.7415 -2209.7415 -6.1573908 -2.5648413 -1.039579 -14.867752 -2209.7415 0 785100 -2209.7415 -2209.7415 -7.2732521 -3.5976072 -11.182939 -7.0392101 -2209.7415 0 785200 -2209.7415 -2209.7415 -0.96770541 0.68444881 -2.5059323 -1.0816327 -2209.7415 0 785300 -2209.7415 -2209.7415 0.044298329 0.036484874 0.02801627 0.068393842 -2209.7415 0 785328 -2209.7415 -2209.7415 -0.051228716 -0.10776613 0.0042563879 -0.050176409 -2209.7415 0 Loop time of 0.902758 on 1 procs for 467 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.73390985 -2209.74153648 -2209.74153648 Force two-norm initial, final = 5.10492 0.000168891 Force max component initial, final = 4.8929 0.000102722 Final line search alpha, max atom move = 1 0.000102722 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59726 | 0.59726 | 0.59726 | 0.0 | 66.16 Neigh | 0.19604 | 0.19604 | 0.19604 | 0.0 | 21.72 Comm | 0.035983 | 0.035983 | 0.035983 | 0.0 | 3.99 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.06 Other | | 0.07281 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 186 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785328 -2210.1605 -2210.1605 -2429.7182 697.40616 -83.331453 -7903.2294 -2210.1605 0 785400 -2210.1782 -2210.1782 -57.873415 -56.088821 -18.765412 -98.766011 -2210.1782 0 785500 -2210.1786 -2210.1786 -16.440282 -15.868309 -26.686426 -6.7661128 -2210.1786 0 785600 -2210.1787 -2210.1787 -12.430869 -41.904717 -20.883128 25.495239 -2210.1787 0 785700 -2210.1787 -2210.1787 1.9789201 2.5623678 1.7234904 1.6509021 -2210.1787 0 785800 -2210.1787 -2210.1787 -0.80910499 -0.46507131 -0.45491209 -1.5073316 -2210.1787 0 785851 -2210.1787 -2210.1787 0.21776998 -0.0051107748 0.3136864 0.34473432 -2210.1787 0 Loop time of 1.3134 on 1 procs for 523 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 = -2210.16053097 -2210.17865586 -2210.17865586 Force two-norm initial, final = 7.85344 0.000593582 Force max component initial, final = 7.53334 0.000328598 Final line search alpha, max atom move = 1 0.000328598 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91138 | 0.91138 | 0.91138 | 0.0 | 69.39 Neigh | 0.24753 | 0.24753 | 0.24753 | 0.0 | 18.85 Comm | 0.057364 | 0.057364 | 0.057364 | 0.0 | 4.37 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.04 Other | | 0.09641 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59606 ave 59606 max 59606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59606 Ave neighs/atom = 513.845 Neighbor list builds = 222 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785851 -2210.7473 -2210.7473 -3320.7756 832.13125 -117.89014 -10676.568 -2210.7473 0 785900 -2210.7789 -2210.7789 -238.43694 486.6292 -1080.241 -121.69903 -2210.7789 0 786000 -2210.7806 -2210.7806 -22.505298 -47.665161 22.461907 -42.312639 -2210.7806 0 786100 -2210.7806 -2210.7806 -19.245482 -23.472545 -26.118359 -8.1455422 -2210.7806 0 786200 -2210.7806 -2210.7806 2.6290036 6.5289781 4.9959083 -3.6378757 -2210.7806 0 786300 -2210.7806 -2210.7806 0.1638651 2.192679 -1.7211872 0.020103536 -2210.7806 0 786383 -2210.7806 -2210.7806 -0.0066266666 -0.018001666 0.007036327 -0.0089146611 -2210.7806 0 Loop time of 1.55857 on 1 procs for 532 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 = -2210.74725749 -2210.78061597 -2210.78061597 Force two-norm initial, final = 10.5973 4.34781e-05 Force max component initial, final = 10.1749 1.71507e-05 Final line search alpha, max atom move = 1 1.71507e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97267 | 0.97267 | 0.97267 | 0.0 | 62.41 Neigh | 0.35559 | 0.35559 | 0.35559 | 0.0 | 22.81 Comm | 0.083835 | 0.083835 | 0.083835 | 0.0 | 5.38 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.04 Other | | 0.1457 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 180 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786383 -2211.5024 -2211.5024 -4159.9566 959.2728 -121.96878 -13317.174 -2211.5024 0 786400 -2211.5473 -2211.5473 -1656.2386 -1985.5773 -1741.1393 -1241.9994 -2211.5473 0 786500 -2211.5552 -2211.5552 91.334283 330.21027 129.97231 -186.17974 -2211.5552 0 786600 -2211.5556 -2211.5556 -13.051973 -1.1526961 -46.316143 8.3129213 -2211.5556 0 786700 -2211.5556 -2211.5556 -13.791515 -7.6519668 -29.17813 -4.5444487 -2211.5556 0 786800 -2211.5556 -2211.5556 -1.1169315 -0.65939538 -3.6359465 0.9445473 -2211.5556 0 786900 -2211.5556 -2211.5556 -0.53464803 0.41518957 -1.4354922 -0.58364148 -2211.5556 0 787000 -2211.5556 -2211.5556 -0.030204502 -0.021271785 -0.045897985 -0.023443736 -2211.5556 0 787011 -2211.5556 -2211.5556 0.00065419567 0.0020435642 0.0036122074 -0.0036931846 -2211.5556 0 Loop time of 1.49253 on 1 procs for 628 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.50238155 -2211.55560213 -2211.55560213 Force two-norm initial, final = 13.2179 7.27629e-06 Force max component initial, final = 12.688 3.51867e-06 Final line search alpha, max atom move = 1 3.51867e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0074 | 1.0074 | 1.0074 | 0.0 | 67.50 Neigh | 0.33454 | 0.33454 | 0.33454 | 0.0 | 22.41 Comm | 0.050053 | 0.050053 | 0.050053 | 0.0 | 3.35 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.04 Other | | 0.09967 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 252 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787011 -2212.4348 -2212.4348 -5059.1794 957.78079 -128.21473 -16007.104 -2212.4348 0 787100 -2212.512 -2212.512 -109.67947 -476.37219 129.99848 17.33531 -2212.512 0 787200 -2212.5129 -2212.5129 -24.25234 -26.147626 -21.577836 -25.03156 -2212.5129 0 787300 -2212.5129 -2212.5129 1.6382461 -0.50365746 1.8571616 3.5612342 -2212.5129 0 787400 -2212.5129 -2212.5129 -0.46050153 0.000203277 -0.92634309 -0.45536478 -2212.5129 0 787500 -2212.5129 -2212.5129 -0.17169245 -0.64786807 -0.0017747662 0.13456547 -2212.5129 0 787510 -2212.5129 -2212.5129 -0.17551319 0.17085298 -0.077308901 -0.62008364 -2212.5129 0 Loop time of 1.23624 on 1 procs for 499 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 = -2212.43480043 -2212.51294047 -2212.51294047 Force two-norm initial, final = 15.8754 0.000696798 Force max component initial, final = 15.2456 0.000590585 Final line search alpha, max atom move = 1 0.000590585 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77458 | 0.77458 | 0.77458 | 0.0 | 62.66 Neigh | 0.32803 | 0.32803 | 0.32803 | 0.0 | 26.53 Comm | 0.041559 | 0.041559 | 0.041559 | 0.0 | 3.36 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.05 Other | | 0.09137 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 Neighbor list builds = 214 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787510 -2213.5532 -2213.5532 -5898.1232 920.37773 -74.406313 -18540.341 -2213.5532 0 787600 -2213.6586 -2213.6586 -155.75479 259.04004 73.979705 -800.28412 -2213.6586 0 787700 -2213.6604 -2213.6604 86.604086 446.69268 -277.77028 90.889863 -2213.6604 0 787800 -2213.6604 -2213.6604 -4.8234647 53.480881 -56.217104 -11.734171 -2213.6604 0 787900 -2213.6604 -2213.6604 -2.4611899 -8.1806146 -9.0037272 9.800772 -2213.6604 0 788000 -2213.6604 -2213.6604 -1.7487296 -2.6943362 -2.6031807 0.051328034 -2213.6604 0 788100 -2213.6604 -2213.6604 -0.57760134 0.39253847 -2.1296663 0.0043238342 -2213.6604 0 788200 -2213.6604 -2213.6604 -0.51309425 -0.27390681 0.14519715 -1.4105731 -2213.6604 0 788300 -2213.6604 -2213.6604 0.019378319 0.024251294 0.0028857386 0.030997924 -2213.6604 0 788400 -2213.6604 -2213.6604 -0.00030595569 -0.0029435349 0.0095895685 -0.0075639007 -2213.6604 0 788500 -2213.6604 -2213.6604 -0.00014190686 7.6401199e-05 7.7837512e-05 -0.0005799593 -2213.6604 0 788594 -2213.6604 -2213.6604 0.00021021029 0.00017683712 0.0002503454 0.00020344835 -2213.6604 0 Loop time of 2.40848 on 1 procs for 1084 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 = -2213.55320868 -2213.66044405 -2213.66044405 Force two-norm initial, final = 18.3846 3.90648e-07 Force max component initial, final = 17.6512 2.38239e-07 Final line search alpha, max atom move = 1 2.38239e-07 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6684 | 1.6684 | 1.6684 | 0.0 | 69.27 Neigh | 0.41796 | 0.41796 | 0.41796 | 0.0 | 17.35 Comm | 0.12151 | 0.12151 | 0.12151 | 0.0 | 5.05 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.05 Other | | 0.1993 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 342 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788594 -2214.863 -2214.863 -6769.4658 683.60133 -15.097648 -20976.901 -2214.863 0 788600 -2214.9561 -2214.9561 -4698.9664 -5244.5496 -6736.9479 -2115.4017 -2214.9561 0 788700 -2215.0026 -2215.0026 369.99044 542.84424 62.017946 505.10914 -2215.0026 0 788800 -2215.003 -2215.003 -14.211374 -27.336101 26.467572 -41.765592 -2215.003 0 788900 -2215.0031 -2215.0031 20.286901 23.762623 18.284023 18.814058 -2215.0031 0 789000 -2215.0031 -2215.0031 -1.5113148 -0.97767934 -2.9788172 -0.57744781 -2215.0031 0 789100 -2215.0031 -2215.0031 8.7128418 9.3683422 6.6866021 10.083581 -2215.0031 0 789200 -2215.0031 -2215.0031 -0.0048053185 -0.034362425 0.021137368 -0.0011908987 -2215.0031 0 789294 -2215.0031 -2215.0031 -4.0180131e-05 -0.00020996613 0.00075447308 -0.00066504734 -2215.0031 0 Loop time of 1.52275 on 1 procs for 700 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 = -2214.8630416 -2215.00307965 -2215.00307965 Force two-norm initial, final = 20.7912 9.89287e-07 Force max component initial, final = 19.9614 7.17611e-07 Final line search alpha, max atom move = 1 7.17611e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0129 | 1.0129 | 1.0129 | 0.0 | 66.51 Neigh | 0.3225 | 0.3225 | 0.3225 | 0.0 | 21.18 Comm | 0.056945 | 0.056945 | 0.056945 | 0.0 | 3.74 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.05 Other | | 0.1295 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 278 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789294 -2216.3606 -2216.3606 -7552.757 281.01649 109.78529 -23049.073 -2216.3606 0 789300 -2216.4757 -2216.4757 -5327.0726 -6362.1269 -7207.0021 -2412.0887 -2216.4757 0 789400 -2216.5326 -2216.5326 -308.93514 405.78627 -350.35356 -982.23813 -2216.5326 0 789500 -2216.5336 -2216.5336 -13.195166 -27.081971 -26.796774 14.293248 -2216.5336 0 789600 -2216.5336 -2216.5336 -16.989488 -68.365456 51.77803 -34.381038 -2216.5336 0 789700 -2216.5337 -2216.5337 0.83917466 11.173545 -5.2758207 -3.3802004 -2216.5337 0 789800 -2216.5337 -2216.5337 -0.2407141 -0.34133221 -0.12005875 -0.26075135 -2216.5337 0 789900 -2216.5337 -2216.5337 0.0070092643 0.0086910066 0.030665597 -0.018328811 -2216.5337 0 790000 -2216.5337 -2216.5337 0.0013619799 0.0013906328 0.0013985398 0.001296767 -2216.5337 0 790100 -2216.5337 -2216.5337 2.2116979e-06 1.6624064e-06 1.4226373e-06 3.5500499e-06 -2216.5337 0 790189 -2216.5337 -2216.5337 -1.7781551e-08 5.4824309e-08 -1.031973e-08 -9.7849232e-08 -2216.5337 0 Loop time of 1.95576 on 1 procs for 895 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 = -2216.36061047 -2216.5336541 -2216.5336541 Force two-norm initial, final = 22.8475 1.6316e-10 Force max component initial, final = 21.9216 9.30658e-11 Final line search alpha, max atom move = 1 9.30658e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.355 | 1.355 | 1.355 | 0.0 | 69.28 Neigh | 0.36955 | 0.36955 | 0.36955 | 0.0 | 18.90 Comm | 0.076512 | 0.076512 | 0.076512 | 0.0 | 3.91 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.05 Other | | 0.1535 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 283 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790189 -2218.0231 -2218.0231 -8155.4323 -293.79238 306.88363 -24479.388 -2218.0231 0 790200 -2218.1822 -2218.1822 -2903.3137 -2835.1916 -5059.5374 -815.2121 -2218.1822 0 790300 -2218.2235 -2218.2235 -201.6173 -207.50708 -138.16982 -259.17501 -2218.2235 0 790400 -2218.2241 -2218.2241 -22.606265 -12.565031 -45.346173 -9.9075918 -2218.2241 0 790500 -2218.2241 -2218.2241 -0.50290874 14.38055 -8.1863585 -7.7029173 -2218.2241 0 790600 -2218.2241 -2218.2241 -1.5346957 -0.16498077 -1.9394431 -2.4996632 -2218.2241 0 790700 -2218.2241 -2218.2241 -0.4372013 -1.5390579 -0.25905296 0.48650697 -2218.2241 0 790800 -2218.2241 -2218.2241 0.050415059 -0.67260003 1.0640438 -0.24019861 -2218.2241 0 790900 -2218.2241 -2218.2241 -0.00013329749 0.00057099365 -0.00094379234 -2.7093786e-05 -2218.2241 0 791000 -2218.2241 -2218.2241 1.0970158e-05 1.2888714e-05 9.9753822e-06 1.0046378e-05 -2218.2241 0 791091 -2218.2241 -2218.2241 1.0912033e-07 1.2111116e-06 -2.0988596e-06 1.215109e-06 -2218.2241 0 Loop time of 1.8211 on 1 procs for 902 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 = -2218.02306383 -2218.22414789 -2218.22414789 Force two-norm initial, final = 24.2877 2.62948e-09 Force max component initial, final = 23.2684 1.99393e-09 Final line search alpha, max atom move = 1 1.99393e-09 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3232 | 1.3232 | 1.3232 | 0.0 | 72.66 Neigh | 0.28459 | 0.28459 | 0.28459 | 0.0 | 15.63 Comm | 0.076716 | 0.076716 | 0.076716 | 0.0 | 4.21 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.05 Other | | 0.1355 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7919 ave 7919 max 7919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59854 ave 59854 max 59854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59854 Ave neighs/atom = 515.983 Neighbor list builds = 274 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791091 -2219.7949 -2219.7949 -8495.8535 -1120.6331 667.81981 -25034.747 -2219.7949 0 791100 -2219.9462 -2219.9462 4455.596 17679.937 1382.9446 -5696.0935 -2219.9462 0 791200 -2220.0088 -2220.0088 -344.01004 -397.23891 -153.24419 -481.54702 -2220.0088 0 791300 -2220.0095 -2220.0095 -227.0928 -483.42204 -25.053892 -172.80248 -2220.0095 0 791400 -2220.0096 -2220.0096 -45.719963 -76.724045 -9.1504091 -51.285435 -2220.0096 0 791500 -2220.0096 -2220.0096 -4.1872976 -2.1126926 -5.7016877 -4.7475124 -2220.0096 0 791600 -2220.0096 -2220.0096 4.2744967 6.0591802 -2.0438835 8.8081933 -2220.0096 0 791700 -2220.0096 -2220.0096 -2.6018191 -3.2453267 -3.0689287 -1.4912019 -2220.0096 0 791800 -2220.0096 -2220.0096 -0.073593594 -0.047348438 -0.24400401 0.070571669 -2220.0096 0 791900 -2220.0096 -2220.0096 0.011012638 0.012391579 0.017406202 0.0032401337 -2220.0096 0 792000 -2220.0096 -2220.0096 -0.016096502 -0.011986921 -0.010988578 -0.025314007 -2220.0096 0 792100 -2220.0096 -2220.0096 -0.0028300901 -0.024369639 -0.012179774 0.028059143 -2220.0096 0 792193 -2220.0096 -2220.0096 -0.020884172 -0.03388152 -0.0058630121 -0.022907985 -2220.0096 0 Loop time of 2.16416 on 1 procs for 1102 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 = -2219.79490724 -2220.00958398 -2220.00958398 Force two-norm initial, final = 24.884 3.92814e-05 Force max component initial, final = 23.7818 3.21623e-05 Final line search alpha, max atom move = 1 3.21623e-05 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5986 | 1.5986 | 1.5986 | 0.0 | 73.87 Neigh | 0.30211 | 0.30211 | 0.30211 | 0.0 | 13.96 Comm | 0.088712 | 0.088712 | 0.088712 | 0.0 | 4.10 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.01 Modify | 0.0012734 | 0.0012734 | 0.0012734 | 0.0 | 0.06 Other | | 0.1732 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7918 ave 7918 max 7918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59882 ave 59882 max 59882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59882 Ave neighs/atom = 516.224 Neighbor list builds = 270 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792193 -2221.5693 -2221.5693 -8396.5092 -2213.4283 1230.2019 -24206.301 -2221.5693 0 792200 -2221.7059 -2221.7059 260.46505 2971.6065 -1783.901 -406.31044 -2221.7059 0 792300 -2221.7705 -2221.7705 75.39009 116.01232 69.87278 40.285167 -2221.7705 0 792400 -2221.7711 -2221.7711 -3.6567958 -7.5606351 -42.969171 39.559419 -2221.7711 0 792500 -2221.7712 -2221.7712 16.520359 31.994542 -19.620419 37.186954 -2221.7712 0 792600 -2221.7712 -2221.7712 -0.76149184 2.8788952 -0.69253309 -4.4708376 -2221.7712 0 792700 -2221.7712 -2221.7712 0.58767916 0.67591423 1.1851784 -0.098055106 -2221.7712 0 792774 -2221.7712 -2221.7712 -0.093559535 -0.092506133 -0.082197629 -0.10597484 -2221.7712 0 Loop time of 1.22386 on 1 procs for 581 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.5693287 -2221.77117071 -2221.77117071 Force two-norm initial, final = 24.1614 0.000209319 Force max component initial, final = 22.9807 0.00010062 Final line search alpha, max atom move = 1 0.00010062 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80636 | 0.80636 | 0.80636 | 0.0 | 65.89 Neigh | 0.27253 | 0.27253 | 0.27253 | 0.0 | 22.27 Comm | 0.04499 | 0.04499 | 0.04499 | 0.0 | 3.68 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.05 Other | | 0.09923 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59963 ave 59963 max 59963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59963 Ave neighs/atom = 516.922 Neighbor list builds = 234 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792774 -2223.1741 -2223.1741 -7452.8511 -3435.7208 2111.6557 -21034.488 -2223.1741 0 792800 -2223.3121 -2223.3121 -2347.1327 -2520.9804 -699.79151 -3820.6263 -2223.3121 0 792900 -2223.3282 -2223.3282 16.315024 -134.55972 104.76375 78.741041 -2223.3282 0 793000 -2223.3289 -2223.3289 -6.9493527 -2.3396918 0.43761177 -18.945978 -2223.3289 0 793100 -2223.329 -2223.329 12.882322 -0.0079617169 14.568989 24.085937 -2223.329 0 793200 -2223.329 -2223.329 -0.68451016 -4.3409054 -0.62042302 2.9077979 -2223.329 0 793300 -2223.329 -2223.329 0.42433914 0.31056695 0.5046376 0.45781287 -2223.329 0 793400 -2223.329 -2223.329 0.39839647 0.34604206 0.10169357 0.74745376 -2223.329 0 793500 -2223.329 -2223.329 -0.23524622 -0.13750818 -0.29246014 -0.27577032 -2223.329 0 793600 -2223.329 -2223.329 0.0002817066 0.001067433 0.00013930864 -0.00036162179 -2223.329 0 793700 -2223.329 -2223.329 6.2307768e-05 0.00017215021 -6.0258732e-05 7.5031825e-05 -2223.329 0 793723 -2223.329 -2223.329 -4.2185296e-05 -6.6445709e-06 -7.272156e-05 -4.7189758e-05 -2223.329 0 Loop time of 1.88215 on 1 procs for 949 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 = -2223.17406194 -2223.32899159 -2223.32899159 Force two-norm initial, final = 21.2664 8.2709e-08 Force max component initial, final = 19.9582 6.89627e-08 Final line search alpha, max atom move = 1 6.89627e-08 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3027 | 1.3027 | 1.3027 | 0.0 | 69.21 Neigh | 0.33438 | 0.33438 | 0.33438 | 0.0 | 17.77 Comm | 0.067731 | 0.067731 | 0.067731 | 0.0 | 3.60 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.05 Other | | 0.1761 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7916 ave 7916 max 7916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60007 ave 60007 max 60007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60007 Ave neighs/atom = 517.302 Neighbor list builds = 276 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793723 -2224.3916 -2224.3916 -5699.6057 -4740.6016 3273.3271 -15631.543 -2224.3916 0 793800 -2224.4745 -2224.4745 -476.01005 703.7602 -775.00679 -1356.7836 -2224.4745 0 793900 -2224.4764 -2224.4764 -231.96813 -320.1241 -91.222884 -284.55739 -2224.4764 0 794000 -2224.4764 -2224.4764 -1.7787643 12.265015 -21.623607 4.0222993 -2224.4764 0 794100 -2224.4764 -2224.4764 3.2011268 2.0445355 6.261852 1.2969929 -2224.4764 0 794200 -2224.4764 -2224.4764 -0.0049520553 0.89200458 -0.32819633 -0.57866442 -2224.4764 0 794300 -2224.4764 -2224.4764 -4.1913655 -3.7278599 -2.8207811 -6.0254555 -2224.4764 0 794329 -2224.4764 -2224.4764 0.098558121 0.10826711 0.096240784 0.091166467 -2224.4764 0 Loop time of 1.45489 on 1 procs for 606 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.39164272 -2224.4764317 -2224.4764317 Force two-norm initial, final = 16.4863 0.000232207 Force max component initial, final = 14.8246 0.000102648 Final line search alpha, max atom move = 1 0.000102648 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98244 | 0.98244 | 0.98244 | 0.0 | 67.53 Neigh | 0.32619 | 0.32619 | 0.32619 | 0.0 | 22.42 Comm | 0.052288 | 0.052288 | 0.052288 | 0.0 | 3.59 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.05 Other | | 0.09317 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60054 ave 60054 max 60054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60054 Ave neighs/atom = 517.707 Neighbor list builds = 307 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794329 -2225.0324 -2225.0324 -3044.8254 -5599.6741 4512.6195 -8047.4217 -2225.0324 0 794400 -2225.0559 -2225.0559 -383.7146 -64.265736 -229.73103 -857.14704 -2225.0559 0 794500 -2225.0564 -2225.0564 -15.655898 8.3641158 30.526697 -85.858507 -2225.0564 0 794600 -2225.0564 -2225.0564 40.989566 50.023102 32.532546 40.413049 -2225.0564 0 794700 -2225.0564 -2225.0564 -2.0571612 -1.496532 -1.434169 -3.2407825 -2225.0564 0 794800 -2225.0564 -2225.0564 -1.0610737 4.7529752 -2.5956392 -5.3405571 -2225.0564 0 794900 -2225.0564 -2225.0564 -2.03651 0.90927894 -5.0895006 -1.9293085 -2225.0564 0 794967 -2225.0564 -2225.0564 0.33538323 0.04832251 0.66253314 0.29529406 -2225.0564 0 Loop time of 1.39692 on 1 procs for 638 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 = -2225.03241699 -2225.05642597 -2225.05642597 Force two-norm initial, final = 10.5362 0.000927644 Force max component initial, final = 7.62935 0.000627872 Final line search alpha, max atom move = 1 0.000627872 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97113 | 0.97113 | 0.97113 | 0.0 | 69.52 Neigh | 0.26192 | 0.26192 | 0.26192 | 0.0 | 18.75 Comm | 0.055591 | 0.055591 | 0.055591 | 0.0 | 3.98 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.05 Other | | 0.1075 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 Neighbor list builds = 212 Dangerous builds = 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 : 794967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794967 -2225.049 -2225.049 31.255343 -5847.2058 5694.0517 246.92011 -2225.049 0 795000 -2225.0517 -2225.0517 -47.262365 -84.689463 -44.912092 -12.185539 -2225.0517 0 795100 -2225.0519 -2225.0519 -29.042851 -34.534933 -17.785184 -34.808435 -2225.0519 0 795200 -2225.0519 -2225.0519 -18.780521 -1.8299147 -38.370183 -16.141466 -2225.0519 0 795300 -2225.0519 -2225.0519 -2.0927512 -0.96179708 -1.0775527 -4.2389037 -2225.0519 0 795400 -2225.0519 -2225.0519 -0.86843287 -3.5373487 -0.15221888 1.0842689 -2225.0519 0 795500 -2225.0519 -2225.0519 -0.13010992 -0.047547096 -0.34660259 0.0038199269 -2225.0519 0 795600 -2225.0519 -2225.0519 -0.015191733 0.039674103 -0.03662488 -0.048624422 -2225.0519 0 795700 -2225.0519 -2225.0519 0.0078667179 0.011899136 0.012198451 -0.00049743281 -2225.0519 0 795800 -2225.0519 -2225.0519 -1.2723184e-08 -2.3944169e-07 8.4484162e-08 1.1678797e-07 -2225.0519 0 795814 -2225.0519 -2225.0519 6.9662836e-08 -2.0228699e-07 2.5712041e-07 1.541551e-07 -2225.0519 0 Loop time of 1.62965 on 1 procs for 847 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 = -2225.04902733 -2225.05193646 -2225.05193646 Force two-norm initial, final = 7.76946 3.91058e-10 Force max component initial, final = 5.54247 2.43664e-10 Final line search alpha, max atom move = 1 2.43664e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.151 | 1.151 | 1.151 | 0.0 | 70.63 Neigh | 0.2661 | 0.2661 | 0.2661 | 0.0 | 16.33 Comm | 0.07238 | 0.07238 | 0.07238 | 0.0 | 4.44 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.06 Other | | 0.139 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 Neighbor list builds = 214 Dangerous builds = 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 : 795814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795814 -2224.5724 -2224.5724 2477.243 -5483.9816 6077.2534 6838.4573 -2224.5724 0 795900 -2224.5886 -2224.5886 -348.37554 -690.60062 -391.24524 36.71925 -2224.5886 0 796000 -2224.5888 -2224.5888 72.594985 146.14428 14.654953 56.985721 -2224.5888 0 796100 -2224.5889 -2224.5889 2.1680434 4.9056567 2.9333415 -1.334868 -2224.5889 0 796200 -2224.5889 -2224.5889 1.6790757 1.4973862 7.4967445 -3.9569036 -2224.5889 0 796300 -2224.5889 -2224.5889 0.27138429 0.33804035 0.16128681 0.31482573 -2224.5889 0 796337 -2224.5889 -2224.5889 -0.0033379931 -0.042863441 0.02880797 0.0040414922 -2224.5889 0 Loop time of 2.07036 on 1 procs for 523 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.57244296 -2224.58889075 -2224.58889075 Force two-norm initial, final = 10.3385 5.0848e-05 Force max component initial, final = 6.48207 4.0645e-05 Final line search alpha, max atom move = 1 4.0645e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4377 | 1.4377 | 1.4377 | 0.0 | 69.44 Neigh | 0.37346 | 0.37346 | 0.37346 | 0.0 | 18.04 Comm | 0.086559 | 0.086559 | 0.086559 | 0.0 | 4.18 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.03 Other | | 0.1719 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60070 ave 60070 max 60070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60070 Ave neighs/atom = 517.845 Neighbor list builds = 179 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796337 -2223.8232 -2223.8232 4081.1936 -4850.8493 5997.1079 11097.322 -2223.8232 0 796400 -2223.8589 -2223.8589 -273.05472 -55.290629 -416.16505 -347.70848 -2223.8589 0 796500 -2223.8603 -2223.8603 34.212377 36.670672 -137.35242 203.31887 -2223.8603 0 796600 -2223.8604 -2223.8604 -24.758308 -1.6938596 -43.540557 -29.040508 -2223.8604 0 796700 -2223.8604 -2223.8604 0.27658162 -5.3373672 2.2602651 3.906847 -2223.8604 0 796800 -2223.8604 -2223.8604 0.094482871 0.2624029 0.43398452 -0.41293881 -2223.8604 0 796836 -2223.8604 -2223.8604 0.36703741 0.31340143 0.42804869 0.35966212 -2223.8604 0 Loop time of 1.18396 on 1 procs for 499 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 = -2223.82317726 -2223.86035932 -2223.86035932 Force two-norm initial, final = 13.2445 0.000625659 Force max component initial, final = 10.5204 0.000405819 Final line search alpha, max atom move = 1 0.000405819 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79264 | 0.79264 | 0.79264 | 0.0 | 66.95 Neigh | 0.24568 | 0.24568 | 0.24568 | 0.0 | 20.75 Comm | 0.058831 | 0.058831 | 0.058831 | 0.0 | 4.97 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.04 Other | | 0.08617 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60022 ave 60022 max 60022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60022 Ave neighs/atom = 517.431 Neighbor list builds = 225 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796836 -2222.9965 -2222.9965 4609.5168 -4100.1706 5386.8405 12541.881 -2222.9965 0 796900 -2223.0416 -2223.0416 185.5306 56.130982 166.77863 333.68219 -2223.0416 0 797000 -2223.0426 -2223.0426 45.316828 112.32783 89.572368 -65.949708 -2223.0426 0 797100 -2223.0426 -2223.0426 -14.224248 -4.9954142 0.33932864 -38.016658 -2223.0426 0 797200 -2223.0426 -2223.0426 -3.7644881 -7.3635177 -6.8646214 2.9346749 -2223.0426 0 797300 -2223.0426 -2223.0426 -2.1189624 -4.3898226 2.7386136 -4.7056783 -2223.0426 0 797400 -2223.0426 -2223.0426 -0.0057380341 -0.37741333 0.29286234 0.067336886 -2223.0426 0 797500 -2223.0426 -2223.0426 -0.073919677 -0.20732456 -0.056612215 0.042177745 -2223.0426 0 797573 -2223.0426 -2223.0426 0.018848415 0.038810504 0.098055353 -0.080320613 -2223.0426 0 Loop time of 1.84173 on 1 procs for 737 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.99648876 -2223.04263715 -2223.04263715 Force two-norm initial, final = 14.0321 0.000127278 Force max component initial, final = 11.8924 9.29911e-05 Final line search alpha, max atom move = 1 9.29911e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.308 | 1.308 | 1.308 | 0.0 | 71.02 Neigh | 0.25319 | 0.25319 | 0.25319 | 0.0 | 13.75 Comm | 0.083105 | 0.083105 | 0.083105 | 0.0 | 4.51 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.05 Other | | 0.1964 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60006 ave 60006 max 60006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60006 Ave neighs/atom = 517.293 Neighbor list builds = 209 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797573 -2222.2211 -2222.2211 4385.0289 -3351.9392 4545.0205 11962.006 -2222.2211 0 797600 -2222.259 -2222.259 717.49341 -423.63879 2800.4483 -224.32927 -2222.259 0 797700 -2222.2629 -2222.2629 4.3496299 -527.24635 9.0558013 531.23944 -2222.2629 0 797800 -2222.263 -2222.263 -11.621685 1.0200893 -15.012287 -20.872858 -2222.263 0 797900 -2222.263 -2222.263 -35.946001 -24.656293 -56.563295 -26.618415 -2222.263 0 798000 -2222.263 -2222.263 0.02462489 1.3025841 -0.92857932 -0.3001301 -2222.263 0 798100 -2222.263 -2222.263 0.017308074 -0.054216009 -0.04194904 0.14808927 -2222.263 0 798200 -2222.263 -2222.263 -0.0091950585 -0.057471488 -0.041303999 0.071190311 -2222.263 0 798300 -2222.263 -2222.263 -2.7543596e-06 1.4098283e-05 6.3318391e-06 -2.8693201e-05 -2222.263 0 798400 -2222.263 -2222.263 -8.4815739e-07 -1.8980636e-06 -3.7542571e-08 -6.0886596e-07 -2222.263 0 798443 -2222.263 -2222.263 1.3093907e-07 2.1855422e-07 5.618903e-08 1.1807394e-07 -2222.263 0 Loop time of 1.7049 on 1 procs for 870 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 = -2222.2210878 -2222.26297909 -2222.26297909 Force two-norm initial, final = 13.0533 2.58587e-10 Force max component initial, final = 11.3454 2.07363e-10 Final line search alpha, max atom move = 1 2.07363e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2526 | 1.2526 | 1.2526 | 0.0 | 73.47 Neigh | 0.22815 | 0.22815 | 0.22815 | 0.0 | 13.38 Comm | 0.06548 | 0.06548 | 0.06548 | 0.0 | 3.84 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.06 Other | | 0.1574 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 202 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798443 -2221.5684 -2221.5684 3717.8926 -2577.2479 3547.7096 10183.216 -2221.5684 0 798500 -2221.5977 -2221.5977 -434.7454 102.76599 -670.26614 -736.73604 -2221.5977 0 798600 -2221.5989 -2221.5989 3.9872007 0.46999041 6.7606037 4.7310082 -2221.5989 0 798700 -2221.5989 -2221.5989 -0.45154945 17.649016 0.45944038 -19.463105 -2221.5989 0 798800 -2221.5989 -2221.5989 0.35060053 0.4791584 0.43957079 0.13307238 -2221.5989 0 798900 -2221.5989 -2221.5989 0.054203448 0.065062763 0.014328212 0.083219369 -2221.5989 0 799000 -2221.5989 -2221.5989 0.023783339 0.010546774 -0.0044755617 0.065278803 -2221.5989 0 799100 -2221.5989 -2221.5989 0.014848999 0.015585407 0.023774368 0.0051872212 -2221.5989 0 799200 -2221.5989 -2221.5989 -1.831783e-05 0.00067176075 -0.00093718809 0.00021047385 -2221.5989 0 799300 -2221.5989 -2221.5989 9.5070436e-07 2.536211e-07 9.367939e-07 1.6616981e-06 -2221.5989 0 799339 -2221.5989 -2221.5989 8.595282e-09 1.8577992e-07 -2.225504e-07 6.2556324e-08 -2221.5989 0 Loop time of 1.76308 on 1 procs for 896 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 = -2221.56844924 -2221.59888945 -2221.59888945 Force two-norm initial, final = 10.9544 3.14811e-10 Force max component initial, final = 9.66066 2.11166e-10 Final line search alpha, max atom move = 1 2.11166e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2882 | 1.2882 | 1.2882 | 0.0 | 73.06 Neigh | 0.24469 | 0.24469 | 0.24469 | 0.0 | 13.88 Comm | 0.072471 | 0.072471 | 0.072471 | 0.0 | 4.11 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.06 Other | | 0.1565 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59898 ave 59898 max 59898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59898 Ave neighs/atom = 516.362 Neighbor list builds = 201 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 : 799339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799339 -2221.0768 -2221.0768 2828.7073 -1828.618 2573.5465 7741.1934 -2221.0768 0 799400 -2221.0941 -2221.0941 -1094.7182 -905.70409 -1020.2441 -1358.2062 -2221.0941 0 799500 -2221.0946 -2221.0946 -4.0401537 0.39877006 -5.0079421 -7.5112889 -2221.0946 0 799600 -2221.0946 -2221.0946 -10.768564 -35.085021 -15.025657 17.804985 -2221.0946 0 799700 -2221.0946 -2221.0946 2.6204405 4.2811553 -0.42072601 4.0008921 -2221.0946 0 799800 -2221.0946 -2221.0946 0.051989855 0.046520917 0.038683174 0.070765475 -2221.0946 0 799814 -2221.0946 -2221.0946 -0.060726577 -0.038971854 -0.048312491 -0.094895386 -2221.0946 0 Loop time of 0.874573 on 1 procs for 475 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 = -2221.07682137 -2221.09455982 -2221.09455982 Force two-norm initial, final = 8.26457 0.000119631 Force max component initial, final = 7.34551 9.00428e-05 Final line search alpha, max atom move = 1 9.00428e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61606 | 0.61606 | 0.61606 | 0.0 | 70.44 Neigh | 0.15401 | 0.15401 | 0.15401 | 0.0 | 17.61 Comm | 0.033676 | 0.033676 | 0.033676 | 0.0 | 3.85 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.06 Other | | 0.0702 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59867 ave 59867 max 59867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59867 Ave neighs/atom = 516.095 Neighbor list builds = 153 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 : 799814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799814 -2220.7657 -2220.7657 1772.6192 -1144.2408 1568.7326 4893.3657 -2220.7657 0 799900 -2220.773 -2220.773 11.784531 191.62309 -123.21087 -33.058621 -2220.773 0 800000 -2220.7732 -2220.7732 -3.1511683 -3.7894116 -3.1488549 -2.5152384 -2220.7732 0 800100 -2220.7732 -2220.7732 -1.9632247 -8.1457866 -3.7428561 5.9989685 -2220.7732 0 800200 -2220.7732 -2220.7732 4.0885643 5.2071471 3.1574273 3.9011183 -2220.7732 0 800290 -2220.7732 -2220.7732 0.038683243 -0.049132021 -0.04719661 0.21237836 -2220.7732 0 Loop time of 1.15526 on 1 procs for 476 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 = -2220.76573246 -2220.77316117 -2220.77316117 Force two-norm initial, final = 5.21148 0.000353371 Force max component initial, final = 4.64401 0.000201553 Final line search alpha, max atom move = 1 0.000201553 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77106 | 0.77106 | 0.77106 | 0.0 | 66.74 Neigh | 0.24025 | 0.24025 | 0.24025 | 0.0 | 20.80 Comm | 0.046679 | 0.046679 | 0.046679 | 0.0 | 4.04 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.05 Other | | 0.09659 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59839 ave 59839 max 59839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59839 Ave neighs/atom = 515.853 Neighbor list builds = 158 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800290 -2220.6437 -2220.6437 735.36233 -423.45593 649.23758 1980.3053 -2220.6437 0 800300 -2220.6448 -2220.6448 429.98883 456.15698 443.91413 389.89539 -2220.6448 0 800400 -2220.6451 -2220.6451 13.172479 6.7239842 2.5712319 30.222219 -2220.6451 0 800500 -2220.6451 -2220.6451 4.8095849 1.1650849 3.6382933 9.6253766 -2220.6451 0 800600 -2220.6451 -2220.6451 1.7154242 1.7565363 0.78967052 2.6000658 -2220.6451 0 800700 -2220.6451 -2220.6451 -1.6474548 -3.031076 -0.20893711 -1.7023512 -2220.6451 0 800800 -2220.6451 -2220.6451 0.31585426 0.59791936 -0.010336589 0.35998 -2220.6451 0 800900 -2220.6451 -2220.6451 0.095118471 0.1120646 0.043747233 0.12954358 -2220.6451 0 801000 -2220.6451 -2220.6451 -0.040920913 -0.071039253 -0.029029919 -0.022693567 -2220.6451 0 801100 -2220.6451 -2220.6451 3.4692065e-05 1.2729407e-05 3.746337e-05 5.3883417e-05 -2220.6451 0 801196 -2220.6451 -2220.6451 -1.5171865e-07 -2.0578189e-07 -1.6913295e-07 -8.0241095e-08 -2220.6451 0 Loop time of 1.80049 on 1 procs for 906 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 = -2220.64374847 -2220.64512917 -2220.64512917 Force two-norm initial, final = 2.11652 3.74431e-10 Force max component initial, final = 1.8796 1.95327e-10 Final line search alpha, max atom move = 1 1.95327e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3703 | 1.3703 | 1.3703 | 0.0 | 76.11 Neigh | 0.18372 | 0.18372 | 0.18372 | 0.0 | 10.20 Comm | 0.069047 | 0.069047 | 0.069047 | 0.0 | 3.83 Output | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.02 Modify | 0.0015471 | 0.0015471 | 0.0015471 | 0.0 | 0.09 Other | | 0.1754 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59831 ave 59831 max 59831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59831 Ave neighs/atom = 515.784 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 : 801196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801196 -2220.7131 -2220.7131 -356.71911 165.14724 -251.95402 -983.35055 -2220.7131 0 801200 -2220.7134 -2220.7134 331.73463 589.26005 920.48147 -514.53764 -2220.7134 0 801300 -2220.7136 -2220.7136 -56.331993 -53.222183 -28.164491 -87.609305 -2220.7136 0 801400 -2220.7136 -2220.7136 10.720344 18.047467 11.551889 2.5616767 -2220.7136 0 801500 -2220.7136 -2220.7136 -2.5927623 -1.0106666 -3.4309554 -3.3366651 -2220.7136 0 801600 -2220.7136 -2220.7136 2.8168664 4.4429913 1.9106215 2.0969863 -2220.7136 0 801610 -2220.7136 -2220.7136 0.078534447 -0.087201446 0.0052330659 0.31757172 -2220.7136 0 Loop time of 1.08664 on 1 procs for 414 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 = -2220.71310138 -2220.71361465 -2220.71361465 Force two-norm initial, final = 1.0463 0.000482004 Force max component initial, final = 0.933384 0.000301436 Final line search alpha, max atom move = 1 0.000301436 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72231 | 0.72231 | 0.72231 | 0.0 | 66.47 Neigh | 0.21621 | 0.21621 | 0.21621 | 0.0 | 19.90 Comm | 0.031385 | 0.031385 | 0.031385 | 0.0 | 2.89 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.04 Other | | 0.1162 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59815 ave 59815 max 59815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59815 Ave neighs/atom = 515.647 Neighbor list builds = 132 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801610 -2220.9719 -2220.9719 -1420.7483 823.5925 -1217.472 -3868.3655 -2220.9719 0 801700 -2220.9765 -2220.9765 118.17093 247.04859 -71.798784 179.26297 -2220.9765 0 801800 -2220.9766 -2220.9766 10.245704 8.9308139 -10.425868 32.232165 -2220.9766 0 801900 -2220.9766 -2220.9766 -5.5037796 -1.0958748 -1.2948102 -14.120654 -2220.9766 0 802000 -2220.9766 -2220.9766 0.91384416 -0.027988107 1.7861832 0.98333742 -2220.9766 0 802100 -2220.9766 -2220.9766 0.11419172 0.007435695 -0.20742878 0.54256826 -2220.9766 0 802200 -2220.9766 -2220.9766 0.10701201 0.11282822 0.090835195 0.11737262 -2220.9766 0 802300 -2220.9766 -2220.9766 0.014510499 0.0078982518 -0.014043131 0.049676376 -2220.9766 0 802400 -2220.9766 -2220.9766 -0.0027189817 -0.00078083048 -0.017666096 0.010289981 -2220.9766 0 802500 -2220.9766 -2220.9766 0.00079859756 2.1252643e-05 0.00275422 -0.00037967997 -2220.9766 0 802600 -2220.9766 -2220.9766 -0.0015582378 -0.0029211198 -0.0028192806 0.0010656871 -2220.9766 0 802700 -2220.9766 -2220.9766 -7.0061366e-07 -8.7046519e-07 -2.5996174e-06 1.3682416e-06 -2220.9766 0 802761 -2220.9766 -2220.9766 -7.0331559e-08 1.2651071e-06 -1.197945e-06 -2.7815678e-07 -2220.9766 0 Loop time of 2.24001 on 1 procs for 1151 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 = -2220.9718796 -2220.9766186 -2220.9766186 Force two-norm initial, final = 4.09295 1.7349e-09 Force max component initial, final = 3.67172 1.20067e-09 Final line search alpha, max atom move = 1 1.20067e-09 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7206 | 1.7206 | 1.7206 | 0.0 | 76.81 Neigh | 0.22537 | 0.22537 | 0.22537 | 0.0 | 10.06 Comm | 0.088642 | 0.088642 | 0.088642 | 0.0 | 3.96 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.06 Other | | 0.2039 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59807 ave 59807 max 59807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59807 Ave neighs/atom = 515.578 Neighbor list builds = 206 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802761 -2221.4141 -2221.4141 -2337.9599 1578.7288 -2093.9066 -6498.7018 -2221.4141 0 802800 -2221.4268 -2221.4268 -54.249079 -64.619445 -131.40594 33.278146 -2221.4268 0 802900 -2221.4275 -2221.4275 19.665656 -52.829129 91.054752 20.771345 -2221.4275 0 803000 -2221.4276 -2221.4276 0.28958378 1.1863582 36.766753 -37.08436 -2221.4276 0 803100 -2221.4276 -2221.4276 0.030526258 4.0595326 -2.4859635 -1.4819904 -2221.4276 0 803200 -2221.4276 -2221.4276 0.0017236758 0.013099018 -0.023273062 0.015345071 -2221.4276 0 803300 -2221.4276 -2221.4276 -0.0010260178 -0.002259257 -0.0012217804 0.00040298388 -2221.4276 0 803400 -2221.4276 -2221.4276 -0.00024934386 -3.8179319e-05 -0.00030460889 -0.00040524336 -2221.4276 0 803500 -2221.4276 -2221.4276 3.0032582e-07 -1.8218954e-07 6.6018835e-07 4.2297865e-07 -2221.4276 0 803544 -2221.4276 -2221.4276 2.6440966e-07 2.4256395e-07 2.5166748e-07 2.9899755e-07 -2221.4276 0 Loop time of 1.78872 on 1 procs for 783 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.41409243 -2221.42756128 -2221.42756128 Force two-norm initial, final = 6.92312 5.71225e-10 Force max component initial, final = 6.16781 2.8378e-10 Final line search alpha, max atom move = 1 2.8378e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2485 | 1.2485 | 1.2485 | 0.0 | 69.80 Neigh | 0.31225 | 0.31225 | 0.31225 | 0.0 | 17.46 Comm | 0.066191 | 0.066191 | 0.066191 | 0.0 | 3.70 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.05 Other | | 0.1607 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59795 ave 59795 max 59795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59795 Ave neighs/atom = 515.474 Neighbor list builds = 192 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803544 -2222.0229 -2222.0229 -3176.7658 2176.6442 -2946.7701 -8760.1715 -2222.0229 0 803600 -2222.0468 -2222.0468 79.161371 -94.532638 295.93639 36.08036 -2222.0468 0 803700 -2222.0476 -2222.0476 -71.936547 -38.868012 -117.08218 -59.859445 -2222.0476 0 803800 -2222.0476 -2222.0476 3.6866653 12.955771 6.9951415 -8.8909163 -2222.0476 0 803900 -2222.0476 -2222.0476 -1.4353488 -2.715492 -1.0350674 -0.55548713 -2222.0476 0 804000 -2222.0476 -2222.0476 -0.31797776 -0.2440157 -0.38413461 -0.32578297 -2222.0476 0 804100 -2222.0476 -2222.0476 0.000905975 0.0013896815 0.00040530036 0.00092294316 -2222.0476 0 804200 -2222.0476 -2222.0476 1.2574117e-05 6.5911917e-05 0.00010063099 -0.00012882056 -2222.0476 0 804284 -2222.0476 -2222.0476 -9.3659736e-09 1.599616e-06 1.3667869e-06 -2.9945009e-06 -2222.0476 0 Loop time of 1.53787 on 1 procs for 740 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 = -2222.02289574 -2222.04764894 -2222.04764894 Force two-norm initial, final = 9.38008 7.18096e-09 Force max component initial, final = 8.31291 2.8417e-09 Final line search alpha, max atom move = 1 2.8417e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0944 | 1.0944 | 1.0944 | 0.0 | 71.16 Neigh | 0.25081 | 0.25081 | 0.25081 | 0.0 | 16.31 Comm | 0.057831 | 0.057831 | 0.057831 | 0.0 | 3.76 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.06 Other | | 0.1338 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 Neighbor list builds = 205 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 : 804284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804284 -2222.7648 -2222.7648 -3892.0667 2754.9072 -3804.8972 -10626.21 -2222.7648 0 804300 -2222.7956 -2222.7956 -718.80828 -665.81236 -2475.7009 985.08845 -2222.7956 0 804400 -2222.801 -2222.801 36.681433 316.5234 -18.596521 -187.88258 -2222.801 0 804500 -2222.8012 -2222.8012 33.178511 11.17313 69.667768 18.694635 -2222.8012 0 804600 -2222.8012 -2222.8012 -14.631087 -15.021062 -10.520914 -18.351285 -2222.8012 0 804700 -2222.8012 -2222.8012 -1.7441639 0.71279981 -5.9810033 0.035711815 -2222.8012 0 804800 -2222.8012 -2222.8012 -0.48367809 -0.55697243 -1.4500093 0.55594749 -2222.8012 0 804900 -2222.8012 -2222.8012 -0.20160788 -0.1615169 -0.1488018 -0.29450495 -2222.8012 0 805000 -2222.8012 -2222.8012 -0.74245188 -1.5432513 -1.1003166 0.41621226 -2222.8012 0 805100 -2222.8012 -2222.8012 0.0018477585 0.004325864 0.0021537314 -0.00093632013 -2222.8012 0 805200 -2222.8012 -2222.8012 0.0018116149 0.00015177753 0.0045934445 0.00068962254 -2222.8012 0 805300 -2222.8012 -2222.8012 9.3089856e-05 0.00060747816 -0.00045721427 0.00012900568 -2222.8012 0 805400 -2222.8012 -2222.8012 2.3661314e-05 2.6961756e-05 -2.9400821e-06 4.6962267e-05 -2222.8012 0 805451 -2222.8012 -2222.8012 6.8976218e-09 1.194138e-08 1.7240862e-08 -8.4893766e-09 -2222.8012 0 Loop time of 2.91998 on 1 procs for 1167 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 = -2222.76482956 -2222.80120469 -2222.80120469 Force two-norm initial, final = 11.4605 1.00481e-10 Force max component initial, final = 10.0817 2.78521e-11 Final line search alpha, max atom move = 1 2.78521e-11 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2674 | 2.2674 | 2.2674 | 0.0 | 77.65 Neigh | 0.28766 | 0.28766 | 0.28766 | 0.0 | 9.85 Comm | 0.11209 | 0.11209 | 0.11209 | 0.0 | 3.84 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 0.04 Other | | 0.2512 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 238 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805451 -2223.5804 -2223.5804 -4177.1475 3451.2696 -4584.1844 -11398.528 -2223.5804 0 805500 -2223.6212 -2223.6212 -96.545097 146.55208 -326.13236 -110.05501 -2223.6212 0 805600 -2223.6232 -2223.6232 7.0457747 6.8913444 8.6990331 5.5469466 -2223.6232 0 805700 -2223.6233 -2223.6233 -4.0842882 -0.35102976 -10.475458 -1.4263768 -2223.6233 0 805800 -2223.6233 -2223.6233 -0.37234184 2.1684729 -2.1455824 -1.139916 -2223.6233 0 805900 -2223.6233 -2223.6233 -9.7530716 -6.6818257 -11.147027 -11.430362 -2223.6233 0 806000 -2223.6233 -2223.6233 3.6100902 3.0562812 4.5431202 3.2308692 -2223.6233 0 806100 -2223.6233 -2223.6233 0.1665233 -0.18290515 0.15327106 0.52920398 -2223.6233 0 806200 -2223.6233 -2223.6233 -0.060836671 -0.10480561 0.029618136 -0.10732254 -2223.6233 0 806224 -2223.6233 -2223.6233 -0.1009325 -0.0078708482 -0.14711142 -0.14781521 -2223.6233 0 Loop time of 2.66922 on 1 procs for 773 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 = -2223.58040338 -2223.62328684 -2223.62328684 Force two-norm initial, final = 12.5729 0.00035221 Force max component initial, final = 10.8119 0.000140215 Final line search alpha, max atom move = 1 0.000140215 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0085 | 2.0085 | 2.0085 | 0.0 | 75.25 Neigh | 0.32808 | 0.32808 | 0.32808 | 0.0 | 12.29 Comm | 0.081108 | 0.081108 | 0.081108 | 0.0 | 3.04 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.03 Other | | 0.2505 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 198 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806224 -2224.3655 -2224.3655 -3921.4683 4237.9063 -5232.817 -10769.494 -2224.3655 0 806300 -2224.4034 -2224.4034 232.63739 489.31014 367.01174 -158.40971 -2224.4034 0 806400 -2224.4045 -2224.4045 -34.684592 22.545126 -125.47428 -1.1246261 -2224.4045 0 806500 -2224.4046 -2224.4046 -1.3877516 -11.041564 16.146494 -9.268185 -2224.4046 0 806600 -2224.4046 -2224.4046 -13.127282 0.43706078 -9.4344954 -30.384411 -2224.4046 0 806700 -2224.4046 -2224.4046 2.1244341 1.7163173 0.60957849 4.0474064 -2224.4046 0 806800 -2224.4046 -2224.4046 -0.29287702 -0.74672793 -0.68491673 0.5530136 -2224.4046 0 806900 -2224.4046 -2224.4046 0.036208734 0.044140076 -0.64052874 0.70501487 -2224.4046 0 807000 -2224.4046 -2224.4046 0.57448958 -0.13970066 0.5860537 1.2771157 -2224.4046 0 807100 -2224.4046 -2224.4046 0.13060272 0.18821044 0.12051101 0.083086693 -2224.4046 0 807126 -2224.4046 -2224.4046 0.048755978 0.052594021 0.065896924 0.027776988 -2224.4046 0 Loop time of 3.18309 on 1 procs for 902 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.36548544 -2224.40455979 -2224.40455979 Force two-norm initial, final = 12.4721 0.000113078 Force max component initial, final = 10.2127 6.24843e-05 Final line search alpha, max atom move = 1 6.24843e-05 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3025 | 2.3025 | 2.3025 | 0.0 | 72.34 Neigh | 0.42364 | 0.42364 | 0.42364 | 0.0 | 13.31 Comm | 0.1702 | 0.1702 | 0.1702 | 0.0 | 5.35 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.03 Other | | 0.2855 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 250 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807126 -2224.9603 -2224.9603 -2927.7844 4932.3617 -5659.4978 -8056.2169 -2224.9603 0 807200 -2224.9824 -2224.9824 -503.96382 -352.08637 -483.08915 -676.71593 -2224.9824 0 807300 -2224.9831 -2224.9831 -9.3839165 60.312542 -9.7288609 -78.73543 -2224.9831 0 807400 -2224.9832 -2224.9832 -0.80196015 -10.888142 -6.7507411 15.233002 -2224.9832 0 807500 -2224.9832 -2224.9832 3.9053232 2.0975901 0.44163677 9.1767427 -2224.9832 0 807600 -2224.9832 -2224.9832 -5.068609 -7.8120122 -3.4727635 -3.9210514 -2224.9832 0 807700 -2224.9832 -2224.9832 -0.16433253 -0.20728695 -0.023466869 -0.26224376 -2224.9832 0 807800 -2224.9832 -2224.9832 0.0085085384 0.038888755 -0.035202865 0.021839725 -2224.9832 0 807900 -2224.9832 -2224.9832 6.5387769e-05 3.5484749e-05 0.00015866854 2.0100184e-06 -2224.9832 0 808000 -2224.9832 -2224.9832 7.0724769e-07 6.2885161e-07 7.1328688e-07 7.7960458e-07 -2224.9832 0 808047 -2224.9832 -2224.9832 1.0625026e-07 2.3235242e-07 3.9644225e-07 -3.100439e-07 -2224.9832 0 Loop time of 3.18275 on 1 procs for 921 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.960325 -2224.98316884 -2224.98316884 Force two-norm initial, final = 10.7247 5.67183e-10 Force max component initial, final = 7.63795 3.75868e-10 Final line search alpha, max atom move = 1 3.75868e-10 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2767 | 2.2767 | 2.2767 | 0.0 | 71.53 Neigh | 0.49332 | 0.49332 | 0.49332 | 0.0 | 15.50 Comm | 0.10639 | 0.10639 | 0.10639 | 0.0 | 3.34 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.03 Other | | 0.3051 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7905 ave 7905 max 7905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 206 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808047 -2225.1592 -2225.1592 -869.75915 5631.6871 -5657.8287 -2583.1359 -2225.1592 0 808100 -2225.1638 -2225.1638 -107.8601 -487.164 123.13336 40.450343 -2225.1638 0 808200 -2225.1639 -2225.1639 -7.7102556 -12.598913 -34.020428 23.488574 -2225.1639 0 808300 -2225.1639 -2225.1639 -3.5013084 -16.200936 8.3275615 -2.6305508 -2225.1639 0 808400 -2225.1639 -2225.1639 4.5283184 1.2549747 11.383164 0.94681601 -2225.1639 0 808500 -2225.1639 -2225.1639 -1.4792142 -0.48444344 -1.8724461 -2.0807532 -2225.1639 0 808600 -2225.1639 -2225.1639 -0.46473258 -0.29343199 -0.068721996 -1.0320437 -2225.1639 0 808694 -2225.1639 -2225.1639 -0.22133434 -0.50397077 -0.31562231 0.15559007 -2225.1639 0 Loop time of 1.55017 on 1 procs for 647 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 = -2225.15924054 -2225.16394749 -2225.16394749 Force two-norm initial, final = 8.01445 0.000862414 Force max component initial, final = 5.36319 0.000477585 Final line search alpha, max atom move = 1 0.000477585 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1807 | 1.1807 | 1.1807 | 0.0 | 76.17 Neigh | 0.19246 | 0.19246 | 0.19246 | 0.0 | 12.42 Comm | 0.055657 | 0.055657 | 0.055657 | 0.0 | 3.59 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.04 Other | | 0.1205 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 157 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 : 808694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808694 -2224.7748 -2224.7748 2086.7612 5931.0544 -5158.3323 5487.5616 -2224.7748 0 808700 -2224.7831 -2224.7831 638.35596 1661.7031 -547.94872 801.31351 -2224.7831 0 808800 -2224.7869 -2224.7869 -58.509825 -91.727422 -35.058198 -48.743855 -2224.7869 0 808900 -2224.7869 -2224.7869 -124.43235 -116.50035 -68.764506 -188.03218 -2224.7869 0 809000 -2224.787 -2224.787 0.78456657 -0.32814806 2.0828823 0.59896543 -2224.787 0 809100 -2224.787 -2224.787 -1.9472347 -1.4371594 -2.3694522 -2.0350924 -2224.787 0 809200 -2224.787 -2224.787 0.066551725 0.042866778 -0.017914495 0.17470289 -2224.787 0 809300 -2224.787 -2224.787 -0.0014892049 9.5649513e-05 0.02942817 -0.033991434 -2224.787 0 809400 -2224.787 -2224.787 0.0424398 0.043782017 0.041342847 0.042194536 -2224.787 0 809408 -2224.787 -2224.787 0.0057139153 0.0076544253 0.0040237637 0.0054635569 -2224.787 0 Loop time of 1.97188 on 1 procs for 714 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 = -2224.77478226 -2224.78695083 -2224.78695083 Force two-norm initial, final = 9.27 1.04622e-05 Force max component initial, final = 5.62192 7.25485e-06 Final line search alpha, max atom move = 1 7.25485e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4629 | 1.4629 | 1.4629 | 0.0 | 74.19 Neigh | 0.29842 | 0.29842 | 0.29842 | 0.0 | 15.13 Comm | 0.058804 | 0.058804 | 0.058804 | 0.0 | 2.98 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.04 Other | | 0.1507 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 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 : 809408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809408 -2223.7495 -2223.7495 5371.973 5618.2151 -4219.7437 14717.448 -2223.7495 0 809500 -2223.8155 -2223.8155 -697.28831 -846.70283 -376.31159 -868.85052 -2223.8155 0 809600 -2223.8157 -2223.8157 -5.3706568 -13.362473 -1.2097451 -1.5397525 -2223.8157 0 809700 -2223.8158 -2223.8158 0.60258306 -2.5091146 -1.121919 5.4387828 -2223.8158 0 809800 -2223.8158 -2223.8158 1.5739937 -2.9729938 4.7623576 2.9326173 -2223.8158 0 809900 -2223.8158 -2223.8158 0.23434355 0.79572852 -2.4422027 2.3495048 -2223.8158 0 810000 -2223.8158 -2223.8158 0.28967971 0.14367175 0.5882971 0.13707028 -2223.8158 0 810002 -2223.8158 -2223.8158 0.058728617 0.18039433 -0.54117842 0.53696994 -2223.8158 0 Loop time of 1.92827 on 1 procs for 594 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 = -2223.74950717 -2223.81579683 -2223.81579683 Force two-norm initial, final = 16.1228 0.000870898 Force max component initial, final = 13.9519 0.000513261 Final line search alpha, max atom move = 1 0.000513261 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.293 | 1.293 | 1.293 | 0.0 | 67.05 Neigh | 0.41734 | 0.41734 | 0.41734 | 0.0 | 21.64 Comm | 0.091228 | 0.091228 | 0.091228 | 0.0 | 4.73 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.03 Other | | 0.1259 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 244 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810002 -2222.2168 -2222.2168 8378.11 4764.4125 -3010.5325 23380.45 -2222.2168 0 810100 -2222.3665 -2222.3665 105.48625 -168.00811 141.08715 343.3797 -2222.3665 0 810200 -2222.3678 -2222.3678 117.82244 128.80723 86.695833 137.96425 -2222.3678 0 810300 -2222.3678 -2222.3678 -0.99544258 2.7085455 -2.8411376 -2.8537356 -2222.3678 0 810400 -2222.3678 -2222.3678 -0.85910291 -0.59048901 -1.0851371 -0.90168265 -2222.3678 0 810500 -2222.3678 -2222.3678 0.90461086 -0.72466774 1.2483835 2.1901168 -2222.3678 0 810600 -2222.3678 -2222.3678 -0.060702112 -0.60504187 0.80618506 -0.38324952 -2222.3678 0 810700 -2222.3678 -2222.3678 -0.069129269 0.070643596 -0.10430116 -0.17373024 -2222.3678 0 810742 -2222.3678 -2222.3678 0.015709432 0.052658181 -0.0058489052 0.00031902095 -2222.3678 0 Loop time of 2.6615 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 = -2222.21680631 -2222.36782163 -2222.36782163 Force two-norm initial, final = 23.875 5.07301e-05 Force max component initial, final = 22.1705 4.99557e-05 Final line search alpha, max atom move = 1 4.99557e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8284 | 1.8284 | 1.8284 | 0.0 | 68.70 Neigh | 0.4783 | 0.4783 | 0.4783 | 0.0 | 17.97 Comm | 0.12305 | 0.12305 | 0.12305 | 0.0 | 4.62 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.013679 | 0.013679 | 0.013679 | 0.0 | 0.51 Other | | 0.2178 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7916 ave 7916 max 7916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 236 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810742 -2220.4248 -2220.4248 10126.551 3345.8255 -1937.5564 28971.384 -2220.4248 0 810800 -2220.6402 -2220.6402 401.5214 174.3694 612.35484 417.83996 -2220.6402 0 810900 -2220.6459 -2220.6459 -142.22759 164.94 -272.02685 -319.59592 -2220.6459 0 811000 -2220.646 -2220.646 -3.7429805 -11.884067 -26.885093 27.540218 -2220.646 0 811100 -2220.646 -2220.646 5.5502201 6.8475647 5.1682012 4.6348945 -2220.646 0 811200 -2220.646 -2220.646 -0.64678787 -0.0223058 -1.6015568 -0.31650099 -2220.646 0 811300 -2220.646 -2220.646 0.44623124 0.1056385 -0.031442468 1.2644977 -2220.646 0 811400 -2220.646 -2220.646 -0.092073022 0.47072122 -0.2486912 -0.49824909 -2220.646 0 811485 -2220.646 -2220.646 0.031584908 0.014441119 -0.047233361 0.12754697 -2220.646 0 Loop time of 2.79266 on 1 procs for 743 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.42479865 -2220.64604578 -2220.64604578 Force two-norm initial, final = 29.0541 0.000283455 Force max component initial, final = 27.4842 0.000120986 Final line search alpha, max atom move = 1 0.000120986 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8168 | 1.8168 | 1.8168 | 0.0 | 65.06 Neigh | 0.61542 | 0.61542 | 0.61542 | 0.0 | 22.04 Comm | 0.14583 | 0.14583 | 0.14583 | 0.0 | 5.22 Output | 0.016342 | 0.016342 | 0.016342 | 0.0 | 0.59 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.03 Other | | 0.1974 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59743 ave 59743 max 59743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59743 Ave neighs/atom = 515.026 Neighbor list builds = 280 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811485 -2218.5943 -2218.5943 10806.156 1928.5335 -1089.5549 31579.49 -2218.5943 0 811500 -2218.8097 -2218.8097 941.20261 -1283.0491 9149.026 -5042.3691 -2218.8097 0 811600 -2218.8446 -2218.8446 -388.29196 -448.65642 -104.31102 -611.90845 -2218.8446 0 811700 -2218.8463 -2218.8463 -11.948776 -54.857653 -6.7501635 25.761488 -2218.8463 0 811800 -2218.8463 -2218.8463 13.34876 20.560751 15.760171 3.7253581 -2218.8463 0 811900 -2218.8464 -2218.8464 2.0698635 2.8812908 2.943368 0.3849317 -2218.8464 0 812000 -2218.8464 -2218.8464 -5.2853956 2.0595865 -1.1438119 -16.771961 -2218.8464 0 812100 -2218.8464 -2218.8464 -1.0962152 -8.8488923 0.98420344 4.5760432 -2218.8464 0 812200 -2218.8464 -2218.8464 -0.0028246146 -0.010128283 -0.023033842 0.024688282 -2218.8464 0 812300 -2218.8464 -2218.8464 0.00060990201 0.00014760642 -0.002804347 0.0044864466 -2218.8464 0 812400 -2218.8464 -2218.8464 3.0668482e-05 0.00011088967 0.00044007818 -0.0004589624 -2218.8464 0 812500 -2218.8464 -2218.8464 1.6114002e-06 6.3937503e-06 2.6365256e-06 -4.1960755e-06 -2218.8464 0 812543 -2218.8464 -2218.8464 1.0920103e-07 1.351993e-06 -7.7793966e-07 -2.4645022e-07 -2218.8464 0 Loop time of 3.53883 on 1 procs for 1058 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.59432979 -2218.84635152 -2218.84635152 Force two-norm initial, final = 31.4538 1.51389e-09 Force max component initial, final = 29.9747 1.28421e-09 Final line search alpha, max atom move = 1 1.28421e-09 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7066 | 2.7066 | 2.7066 | 0.0 | 76.48 Neigh | 0.42982 | 0.42982 | 0.42982 | 0.0 | 12.15 Comm | 0.11217 | 0.11217 | 0.11217 | 0.0 | 3.17 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.03 Other | | 0.2888 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 261 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812543 -2216.8636 -2216.8636 10606.07 760.24565 -512.63063 31570.596 -2216.8636 0 812600 -2217.1033 -2217.1033 299.52672 416.05234 335.82215 146.70567 -2217.1033 0 812700 -2217.1089 -2217.1089 -94.581182 75.408299 -179.03933 -180.11251 -2217.1089 0 812800 -2217.109 -2217.109 -26.137995 -48.891895 -0.86507154 -28.657017 -2217.109 0 812900 -2217.109 -2217.109 0.43577994 2.5451385 2.2139597 -3.4517584 -2217.109 0 813000 -2217.109 -2217.109 10.845995 -4.8954521 13.347517 24.085919 -2217.109 0 813100 -2217.109 -2217.109 0.36826536 0.14763202 0.57871687 0.37844718 -2217.109 0 813200 -2217.109 -2217.109 -0.30116078 -0.65825892 0.44669349 -0.69191691 -2217.109 0 813300 -2217.109 -2217.109 -0.11213854 0.16465464 -0.67653526 0.17546501 -2217.109 0 813376 -2217.109 -2217.109 0.0010893603 0.0029482093 0.0006487882 -0.00032891666 -2217.109 0 Loop time of 2.60019 on 1 procs for 833 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 = -2216.86358528 -2217.10897485 -2217.10897485 Force two-norm initial, final = 31.3546 3.75332e-06 Force max component initial, final = 29.9842 2.80211e-06 Final line search alpha, max atom move = 1 2.80211e-06 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.841 | 1.841 | 1.841 | 0.0 | 70.80 Neigh | 0.39773 | 0.39773 | 0.39773 | 0.0 | 15.30 Comm | 0.10593 | 0.10593 | 0.10593 | 0.0 | 4.07 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.04 Other | | 0.2544 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59740 ave 59740 max 59740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59740 Ave neighs/atom = 515 Neighbor list builds = 215 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 : 813376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813376 -2215.3004 -2215.3004 9749.5975 -220.11471 -174.08754 29642.995 -2215.3004 0 813400 -2215.499 -2215.499 -903.73164 -2028.534 4915.0618 -5597.7227 -2215.499 0 813500 -2215.5146 -2215.5146 -338.09344 343.93946 -430.25534 -927.96444 -2215.5146 0 813600 -2215.5152 -2215.5152 33.783511 94.60769 -19.205873 25.948715 -2215.5152 0 813700 -2215.5152 -2215.5152 -0.26044203 -1.7742061 -13.142415 14.135295 -2215.5152 0 813800 -2215.5152 -2215.5152 5.4567908 -0.93977734 11.452449 5.8577003 -2215.5152 0 813900 -2215.5152 -2215.5152 -0.7029143 -6.2892704 1.7252385 2.4552889 -2215.5152 0 814000 -2215.5152 -2215.5152 -0.0095647086 0.0020651989 -0.019740712 -0.011018612 -2215.5152 0 814100 -2215.5152 -2215.5152 0.00012383837 0.00011327351 0.00013346287 0.00012477874 -2215.5152 0 814200 -2215.5152 -2215.5152 5.5765483e-08 -8.9698055e-08 7.4206333e-08 1.8278817e-07 -2215.5152 0 814259 -2215.5152 -2215.5152 -7.6261051e-09 1.447763e-07 7.9955426e-09 -1.7565016e-07 -2215.5152 0 Loop time of 2.50113 on 1 procs for 883 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 = -2215.3004442 -2215.51517289 -2215.51517289 Force two-norm initial, final = 29.4127 2.17921e-10 Force max component initial, final = 28.1708 1.6692e-10 Final line search alpha, max atom move = 1 1.6692e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8444 | 1.8444 | 1.8444 | 0.0 | 73.74 Neigh | 0.31868 | 0.31868 | 0.31868 | 0.0 | 12.74 Comm | 0.091686 | 0.091686 | 0.091686 | 0.0 | 3.67 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.04 Other | | 0.2453 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59740 ave 59740 max 59740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59740 Ave neighs/atom = 515 Neighbor list builds = 251 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814259 -2213.929 -2213.929 8687.3693 -718.87832 -10.243879 26791.23 -2213.929 0 814300 -2214.0934 -2214.0934 338.51633 -64.144538 420.3781 659.31542 -2214.0934 0 814400 -2214.1037 -2214.1037 -8.6763384 -0.65738137 2.3033142 -27.674948 -2214.1037 0 814500 -2214.1039 -2214.1039 -30.877499 -55.429277 2.7833066 -39.986527 -2214.1039 0 814600 -2214.1039 -2214.1039 2.5635698 -2.8444391 3.7311491 6.8039993 -2214.1039 0 814700 -2214.1039 -2214.1039 0.43017283 -0.04123849 1.3901415 -0.058384511 -2214.1039 0 814784 -2214.1039 -2214.1039 -0.038644681 -0.76570978 0.50452929 0.14524645 -2214.1039 0 Loop time of 1.76848 on 1 procs for 525 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 = -2213.9289941 -2214.10391816 -2214.10391816 Force two-norm initial, final = 26.5729 0.000921774 Force max component initial, final = 25.4758 0.000728573 Final line search alpha, max atom move = 1 0.000728573 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1809 | 1.1809 | 1.1809 | 0.0 | 66.77 Neigh | 0.35902 | 0.35902 | 0.35902 | 0.0 | 20.30 Comm | 0.10492 | 0.10492 | 0.10492 | 0.0 | 5.93 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.03 Other | | 0.123 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59760 ave 59760 max 59760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59760 Ave neighs/atom = 515.172 Neighbor list builds = 253 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814784 -2213.9351 -2213.9351 947.38845 218.59881 -316.42838 2939.9949 -2213.9351 0 814800 -2213.9371 -2213.9371 152.16952 46.795262 1133.278 -723.5647 -2213.9371 0 814900 -2213.9374 -2213.9374 -22.905634 22.208712 -43.965549 -46.960065 -2213.9374 0 815000 -2213.9374 -2213.9374 -4.2762964 -11.756534 4.7802683 -5.8526238 -2213.9374 0 815100 -2213.9374 -2213.9374 -0.21381061 -0.61183686 -0.44834027 0.41874531 -2213.9374 0 815200 -2213.9374 -2213.9374 -0.51846317 -0.078480418 -1.3222476 -0.15466153 -2213.9374 0 815300 -2213.9374 -2213.9374 0.15674727 0.087574637 0.16741616 0.21525102 -2213.9374 0 815400 -2213.9374 -2213.9374 -0.21053361 -0.38748128 -0.22584484 -0.018274718 -2213.9374 0 815500 -2213.9374 -2213.9374 0.071498079 0.11756929 0.04656371 0.050361236 -2213.9374 0 815600 -2213.9374 -2213.9374 -0.056609813 -0.050658126 -0.076374581 -0.042796732 -2213.9374 0 815700 -2213.9374 -2213.9374 0.0025883168 0.003137924 0.0031531539 0.0014738725 -2213.9374 0 815743 -2213.9374 -2213.9374 0.00055794273 0.00030885068 0.00026686773 0.0010981098 -2213.9374 0 Loop time of 2.8355 on 1 procs for 959 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 = -2213.9350775 -2213.93744623 -2213.93744623 Force two-norm initial, final = 2.93646 1.16776e-06 Force max component initial, final = 2.79718 1.04477e-06 Final line search alpha, max atom move = 1 1.04477e-06 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1484 | 2.1484 | 2.1484 | 0.0 | 75.77 Neigh | 0.31529 | 0.31529 | 0.31529 | 0.0 | 11.12 Comm | 0.10508 | 0.10508 | 0.10508 | 0.0 | 3.71 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.04 Other | | 0.2654 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59768 ave 59768 max 59768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59768 Ave neighs/atom = 515.241 Neighbor list builds = 156 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815743 -2212.587 -2212.587 7549.3701 -988.9718 24.631446 23612.451 -2212.587 0 815800 -2212.7193 -2212.7193 -171.41975 -174.82338 -197.20245 -142.23341 -2212.7193 0 815900 -2212.7224 -2212.7224 -9.1786097 -13.120563 -0.0017372973 -14.413529 -2212.7224 0 816000 -2212.7225 -2212.7225 -4.349109 108.52735 -175.79658 54.221902 -2212.7225 0 816100 -2212.7225 -2212.7225 8.3448294 18.451795 12.174622 -5.5919284 -2212.7225 0 816200 -2212.7225 -2212.7225 -1.1382921 -0.40564116 0.047184115 -3.0564192 -2212.7225 0 816300 -2212.7225 -2212.7225 -0.53174674 6.6514943 -11.382345 3.1356103 -2212.7225 0 816400 -2212.7225 -2212.7225 0.013914899 0.019929509 0.012270007 0.0095451808 -2212.7225 0 816445 -2212.7225 -2212.7225 -0.0015612921 -0.003565315 0.0018456008 -0.002964162 -2212.7225 0 Loop time of 2.27376 on 1 procs for 702 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 = -2212.58704264 -2212.72253944 -2212.72253944 Force two-norm initial, final = 23.4101 6.26316e-06 Force max component initial, final = 22.4669 3.39425e-06 Final line search alpha, max atom move = 1 3.39425e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5273 | 1.5273 | 1.5273 | 0.0 | 67.17 Neigh | 0.48345 | 0.48345 | 0.48345 | 0.0 | 21.26 Comm | 0.12161 | 0.12161 | 0.12161 | 0.0 | 5.35 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.04 Other | | 0.1404 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 267 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816445 -2211.6043 -2211.6043 6263.8931 -1199.8948 61.509859 19930.064 -2211.6043 0 816500 -2211.6991 -2211.6991 238.90638 204.56615 54.847948 457.30505 -2211.6991 0 816600 -2211.7022 -2211.7022 -42.29555 -230.00839 401.92921 -298.80746 -2211.7022 0 816700 -2211.7023 -2211.7023 -23.786211 -30.107828 1.1286639 -42.37947 -2211.7023 0 816800 -2211.7023 -2211.7023 -1.1769798 -0.8594078 -1.1894462 -1.4820854 -2211.7023 0 816900 -2211.7023 -2211.7023 1.9793225 17.526185 -6.3086003 -5.2796177 -2211.7023 0 817000 -2211.7023 -2211.7023 -0.062790798 -0.14872313 0.020135639 -0.0597849 -2211.7023 0 817100 -2211.7023 -2211.7023 0.0046056771 0.0085750657 -0.0008493924 0.0060913581 -2211.7023 0 817200 -2211.7023 -2211.7023 -8.2501142e-07 -3.9797437e-06 2.1662448e-06 -6.6153534e-07 -2211.7023 0 817264 -2211.7023 -2211.7023 2.4964813e-08 -1.0183701e-08 4.2392797e-08 4.2685343e-08 -2211.7023 0 Loop time of 1.98002 on 1 procs for 819 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 = -2211.60429163 -2211.70233799 -2211.70233799 Force two-norm initial, final = 19.7751 2.05478e-10 Force max component initial, final = 18.9727 4.6547e-11 Final line search alpha, max atom move = 1 4.6547e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4008 | 1.4008 | 1.4008 | 0.0 | 70.75 Neigh | 0.34784 | 0.34784 | 0.34784 | 0.0 | 17.57 Comm | 0.076356 | 0.076356 | 0.076356 | 0.0 | 3.86 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.05 Other | | 0.154 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59692 ave 59692 max 59692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59692 Ave neighs/atom = 514.586 Neighbor list builds = 222 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817264 -2210.8005 -2210.8005 5093.7213 -1202.8773 91.417014 16392.624 -2210.8005 0 817300 -2210.8625 -2210.8625 -201.46875 43.988982 -204.82455 -443.57069 -2210.8625 0 817400 -2210.8675 -2210.8675 -17.200451 -43.280002 -234.22846 225.90711 -2210.8675 0 817500 -2210.8677 -2210.8677 -53.999042 -37.349787 -58.842829 -65.804511 -2210.8677 0 817600 -2210.8678 -2210.8678 -86.418729 -146.3272 -76.30972 -36.619264 -2210.8678 0 817700 -2210.8678 -2210.8678 0.012186664 -0.012991942 -0.078083354 0.12763529 -2210.8678 0 817708 -2210.8678 -2210.8678 0.087650467 0.072655955 -0.16617418 0.35646962 -2210.8678 0 Loop time of 1.65956 on 1 procs for 444 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 = -2210.80054461 -2210.867755 -2210.867755 Force two-norm initial, final = 16.2738 0.000390195 Force max component initial, final = 15.6119 0.000339493 Final line search alpha, max atom move = 1 0.000339493 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0371 | 1.0371 | 1.0371 | 0.0 | 62.50 Neigh | 0.43673 | 0.43673 | 0.43673 | 0.0 | 26.32 Comm | 0.059309 | 0.059309 | 0.059309 | 0.0 | 3.57 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.03 Other | | 0.1258 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59657 ave 59657 max 59657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59657 Ave neighs/atom = 514.284 Neighbor list builds = 224 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817708 -2210.1668 -2210.1668 3981.5255 -1054.0039 77.028835 12921.552 -2210.1668 0 817800 -2210.2089 -2210.2089 66.918834 1408.2022 -496.09753 -711.34818 -2210.2089 0 817900 -2210.2094 -2210.2094 15.131872 3.7233495 24.230499 17.441767 -2210.2094 0 818000 -2210.2094 -2210.2094 -5.9024053 2.9103065 0.60233688 -21.219859 -2210.2094 0 818100 -2210.2094 -2210.2094 -1.0259047 -1.0237247 -0.42773479 -1.6262548 -2210.2094 0 818200 -2210.2094 -2210.2094 -0.2230915 -0.15270242 -0.27904356 -0.23752852 -2210.2094 0 818225 -2210.2094 -2210.2094 0.55186035 0.59025657 0.92309446 0.14223002 -2210.2094 0 Loop time of 1.63829 on 1 procs for 517 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 = -2210.16683064 -2210.20943382 -2210.20943382 Force two-norm initial, final = 12.8355 0.00125121 Force max component initial, final = 12.3106 0.000879677 Final line search alpha, max atom move = 1 0.000879677 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0863 | 1.0863 | 1.0863 | 0.0 | 66.31 Neigh | 0.29399 | 0.29399 | 0.29399 | 0.0 | 17.95 Comm | 0.090632 | 0.090632 | 0.090632 | 0.0 | 5.53 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.04 Other | | 0.1666 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59622 ave 59622 max 59622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59622 Ave neighs/atom = 513.983 Neighbor list builds = 174 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818225 -2209.6943 -2209.6943 2948.6428 -833.04699 40.17798 9638.7975 -2209.6943 0 818300 -2209.7177 -2209.7177 42.362852 79.585029 277.31415 -229.81062 -2209.7177 0 818400 -2209.7183 -2209.7183 8.6200345 2.6973765 12.537877 10.62485 -2209.7183 0 818500 -2209.7183 -2209.7183 0.12723509 18.702324 -15.675399 -2.6452196 -2209.7183 0 818600 -2209.7183 -2209.7183 0.14023403 -0.36469422 0.019609412 0.7657869 -2209.7183 0 818700 -2209.7183 -2209.7183 0.01283055 0.024717554 0.021267113 -0.0074930149 -2209.7183 0 818722 -2209.7183 -2209.7183 0.0061780715 0.036361554 -0.016495105 -0.0013322344 -2209.7183 0 Loop time of 1.77674 on 1 procs for 497 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.69427655 -2209.71833972 -2209.71833972 Force two-norm initial, final = 9.5766 3.91498e-05 Force max component initial, final = 9.18573 3.46607e-05 Final line search alpha, max atom move = 1 3.46607e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2359 | 1.2359 | 1.2359 | 0.0 | 69.56 Neigh | 0.30196 | 0.30196 | 0.30196 | 0.0 | 17.00 Comm | 0.067472 | 0.067472 | 0.067472 | 0.0 | 3.80 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.03 Other | | 0.1707 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59633 ave 59633 max 59633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59633 Ave neighs/atom = 514.078 Neighbor list builds = 157 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 : 818722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818722 -2209.3761 -2209.3761 1902.5877 -670.11865 -6.4848384 6384.3664 -2209.3761 0 818800 -2209.3869 -2209.3869 373.56594 114.35972 428.168 578.17009 -2209.3869 0 818900 -2209.387 -2209.387 -18.844977 -12.448472 -27.750454 -16.336004 -2209.387 0 819000 -2209.387 -2209.387 -5.8204223 -6.3487453 -8.8053831 -2.3071386 -2209.387 0 819100 -2209.387 -2209.387 -0.1692051 0.76047938 -1.4808735 0.21277881 -2209.387 0 819200 -2209.387 -2209.387 0.27772115 0.18531672 0.19538953 0.45245718 -2209.387 0 819300 -2209.387 -2209.387 0.036430988 0.033377326 0.034336369 0.041579268 -2209.387 0 819400 -2209.387 -2209.387 0.019996735 0.015551571 0.026607856 0.017830778 -2209.387 0 819459 -2209.387 -2209.387 -0.026624135 -0.024626457 -0.02951495 -0.025730998 -2209.387 0 Loop time of 2.5806 on 1 procs for 737 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.37605022 -2209.3870486 -2209.3870486 Force two-norm initial, final = 6.35985 4.41539e-05 Force max component initial, final = 6.08562 2.81376e-05 Final line search alpha, max atom move = 1 2.81376e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9578 | 1.9578 | 1.9578 | 0.0 | 75.87 Neigh | 0.33986 | 0.33986 | 0.33986 | 0.0 | 13.17 Comm | 0.081836 | 0.081836 | 0.081836 | 0.0 | 3.17 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.03 Other | | 0.2 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59660 ave 59660 max 59660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59660 Ave neighs/atom = 514.31 Neighbor list builds = 154 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819459 -2209.208 -2209.208 1108.455 -179.66875 41.803097 3463.2307 -2209.208 0 819500 -2209.2111 -2209.2111 -291.81147 -1.6940386 -489.32976 -384.41062 -2209.2111 0 819600 -2209.2113 -2209.2113 38.520132 61.021288 10.543713 43.995396 -2209.2113 0 819700 -2209.2114 -2209.2114 -6.2188936 9.9692292 6.6085697 -35.23448 -2209.2114 0 819800 -2209.2114 -2209.2114 -0.6120049 0.60205106 -0.60176962 -1.8362961 -2209.2114 0 819900 -2209.2114 -2209.2114 0.27505075 0.19145478 0.28490608 0.3487914 -2209.2114 0 820000 -2209.2114 -2209.2114 0.097387824 0.14625158 0.13306646 0.012845426 -2209.2114 0 820022 -2209.2114 -2209.2114 0.089360921 0.047433273 0.047447002 0.17320249 -2209.2114 0 Loop time of 2.00277 on 1 procs for 563 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 = -2209.20803047 -2209.2113524 -2209.2113524 Force two-norm initial, final = 3.43642 0.000300044 Force max component initial, final = 3.30166 0.000165123 Final line search alpha, max atom move = 1 0.000165123 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4976 | 1.4976 | 1.4976 | 0.0 | 74.77 Neigh | 0.30718 | 0.30718 | 0.30718 | 0.0 | 15.34 Comm | 0.059619 | 0.059619 | 0.059619 | 0.0 | 2.98 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.03 Other | | 0.1376 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 148 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820022 -2209.1874 -2209.1874 142.57867 -30.458686 -9.0832606 467.27795 -2209.1874 0 820100 -2209.1876 -2209.1876 7.5574933 4.9969127 6.0168505 11.658717 -2209.1876 0 820200 -2209.1876 -2209.1876 0.064956794 -0.25260032 -5.316217 5.7636877 -2209.1876 0 820300 -2209.1876 -2209.1876 -0.41841617 -0.80684544 -0.191372 -0.25703108 -2209.1876 0 820400 -2209.1876 -2209.1876 0.087557168 0.19700828 -0.08778027 0.1534435 -2209.1876 0 820500 -2209.1876 -2209.1876 0.14870447 0.4291379 0.34627944 -0.32930394 -2209.1876 0 820600 -2209.1876 -2209.1876 -0.00016526429 0.00072131373 0.0011182253 -0.0023353319 -2209.1876 0 820700 -2209.1876 -2209.1876 -0.00025658314 -0.00020946368 -0.00021556524 -0.0003447205 -2209.1876 0 820800 -2209.1876 -2209.1876 6.7647331e-07 2.588992e-06 -1.4570862e-06 8.9751413e-07 -2209.1876 0 820809 -2209.1876 -2209.1876 4.6612652e-08 2.6561733e-07 3.6568528e-08 -1.623479e-07 -2209.1876 0 Loop time of 2.20434 on 1 procs for 787 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 = -2209.18740864 -2209.1876332 -2209.1876332 Force two-norm initial, final = 0.510075 3.49524e-10 Force max component initial, final = 0.445516 2.5325e-10 Final line search alpha, max atom move = 1 2.5325e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7362 | 1.7362 | 1.7362 | 0.0 | 78.76 Neigh | 0.10024 | 0.10024 | 0.10024 | 0.0 | 4.55 Comm | 0.083513 | 0.083513 | 0.083513 | 0.0 | 3.79 Output | 0.0083981 | 0.0083981 | 0.0083981 | 0.0 | 0.38 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.04 Other | | 0.2751 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 820809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820809 -2209.3131 -2209.3131 -721.40921 221.7376 2.1460752 -2388.1113 -2209.3131 0 820900 -2209.3149 -2209.3149 -66.182812 -207.76579 62.306117 -53.088763 -2209.3149 0 821000 -2209.3149 -2209.3149 5.9498174 17.678754 8.7021404 -8.5314425 -2209.3149 0 821100 -2209.3149 -2209.3149 -1.0269513 -1.9691015 -6.6177752 5.5060229 -2209.3149 0 821200 -2209.3149 -2209.3149 -0.29216169 -1.9916654 2.5271412 -1.4119608 -2209.3149 0 821300 -2209.3149 -2209.3149 -0.25755226 -0.38067602 -0.22927774 -0.16270301 -2209.3149 0 821400 -2209.3149 -2209.3149 -0.13930234 -0.197376 -0.074768524 -0.14576248 -2209.3149 0 821500 -2209.3149 -2209.3149 -0.0065983406 0.014244952 -0.01812413 -0.015915844 -2209.3149 0 821600 -2209.3149 -2209.3149 3.6524636e-05 -0.00051042067 0.00068097106 -6.0976477e-05 -2209.3149 0 821660 -2209.3149 -2209.3149 2.258298e-06 2.8029625e-05 -2.0038202e-05 -1.2165287e-06 -2209.3149 0 Loop time of 2.85402 on 1 procs for 851 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.31312299 -2209.31489285 -2209.31489285 Force two-norm initial, final = 2.3829 7.0616e-08 Force max component initial, final = 2.27692 2.67228e-08 Final line search alpha, max atom move = 1 2.67228e-08 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1271 | 2.1271 | 2.1271 | 0.0 | 74.53 Neigh | 0.41142 | 0.41142 | 0.41142 | 0.0 | 14.42 Comm | 0.11055 | 0.11055 | 0.11055 | 0.0 | 3.87 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.03 Other | | 0.2039 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 Neighbor list builds = 188 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821660 -2209.5875 -2209.5875 -1570.2889 465.23553 -31.66273 -5144.4396 -2209.5875 0 821700 -2209.5949 -2209.5949 -301.5457 -59.50207 -484.53604 -360.59899 -2209.5949 0 821800 -2209.5953 -2209.5953 34.194655 135.74135 -50.244446 17.087059 -2209.5953 0 821900 -2209.5953 -2209.5953 10.546787 0.74846229 14.578058 16.313841 -2209.5953 0 822000 -2209.5953 -2209.5953 -0.18933166 0.0094609744 -0.7737198 0.19626386 -2209.5953 0 822100 -2209.5953 -2209.5953 0.021000922 -0.83288884 0.2923913 0.6035003 -2209.5953 0 822200 -2209.5953 -2209.5953 0.082752562 0.17456004 0.1865397 -0.11284205 -2209.5953 0 822300 -2209.5953 -2209.5953 0.019289086 0.021469483 -0.091417374 0.12781515 -2209.5953 0 822336 -2209.5953 -2209.5953 0.009502247 -0.067153992 0.051605262 0.044055472 -2209.5953 0 Loop time of 2.38096 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 = -2209.58752807 -2209.59530463 -2209.59530463 Force two-norm initial, final = 5.11853 0.000115627 Force max component initial, final = 4.90462 6.40146e-05 Final line search alpha, max atom move = 1 6.40146e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7114 | 1.7114 | 1.7114 | 0.0 | 71.88 Neigh | 0.42178 | 0.42178 | 0.42178 | 0.0 | 17.71 Comm | 0.11015 | 0.11015 | 0.11015 | 0.0 | 4.63 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.03 Other | | 0.1366 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 174 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822336 -2210.0158 -2210.0158 -2451.8654 666.30963 -79.89211 -7942.0138 -2210.0158 0 822400 -2210.0336 -2210.0336 -446.99963 90.000725 -739.34545 -691.65417 -2210.0336 0 822500 -2210.0341 -2210.0341 -46.117906 -72.708447 -25.161699 -40.483571 -2210.0341 0 822600 -2210.0341 -2210.0341 1.7996157 1.9109552 1.7520286 1.7358633 -2210.0341 0 822700 -2210.0341 -2210.0341 0.094284983 -0.22198189 -0.12448789 0.62932473 -2210.0341 0 822800 -2210.0341 -2210.0341 0.051407762 -0.025404733 0.083464013 0.096164005 -2210.0341 0 822900 -2210.0341 -2210.0341 0.046877796 0.024527154 0.085632863 0.03047337 -2210.0341 0 823000 -2210.0341 -2210.0341 0.0022091827 -0.0012901104 0.0041186024 0.0037990562 -2210.0341 0 823100 -2210.0341 -2210.0341 2.2370393e-07 -6.5852814e-05 6.462836e-05 1.8955654e-06 -2210.0341 0 823137 -2210.0341 -2210.0341 -8.3644584e-07 -4.2991803e-06 -5.4360552e-07 2.3334483e-06 -2210.0341 0 Loop time of 2.89282 on 1 procs for 801 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.01577842 -2210.03410958 -2210.03410958 Force two-norm initial, final = 7.88966 4.71303e-09 Force max component initial, final = 7.57079 4.09735e-09 Final line search alpha, max atom move = 1 4.09735e-09 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1913 | 2.1913 | 2.1913 | 0.0 | 75.75 Neigh | 0.36297 | 0.36297 | 0.36297 | 0.0 | 12.55 Comm | 0.067988 | 0.067988 | 0.067988 | 0.0 | 2.35 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.03 Other | | 0.2695 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 180 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823137 -2210.6034 -2210.6034 -3284.683 853.16996 -63.776106 -10643.443 -2210.6034 0 823200 -2210.6358 -2210.6358 -388.18662 -316.80616 -233.6599 -614.09382 -2210.6358 0 823300 -2210.6369 -2210.6369 -46.705869 -105.08537 -102.84372 67.811478 -2210.6369 0 823400 -2210.637 -2210.637 -25.118641 -33.393413 -5.2003552 -36.762155 -2210.637 0 823500 -2210.637 -2210.637 -14.695244 -22.790466 -7.5111285 -13.784137 -2210.637 0 823600 -2210.637 -2210.637 3.1590845 2.8112593 5.9912688 0.67472542 -2210.637 0 823700 -2210.637 -2210.637 4.8823064 2.7676915 4.7901313 7.0890963 -2210.637 0 823795 -2210.637 -2210.637 0.10536336 0.39266986 -0.068024534 -0.0085552475 -2210.637 0 Loop time of 2.45219 on 1 procs for 658 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 = -2210.60340004 -2210.63698376 -2210.63698376 Force two-norm initial, final = 10.5706 0.000431877 Force max component initial, final = 10.1439 0.000374131 Final line search alpha, max atom move = 1 0.000374131 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7673 | 1.7673 | 1.7673 | 0.0 | 72.07 Neigh | 0.43677 | 0.43677 | 0.43677 | 0.0 | 17.81 Comm | 0.077797 | 0.077797 | 0.077797 | 0.0 | 3.17 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.03 Other | | 0.1694 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59633 ave 59633 max 59633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59633 Ave neighs/atom = 514.078 Neighbor list builds = 216 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 : 823795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823795 -2211.3595 -2211.3595 -4162.3642 955.68401 -88.050478 -13354.726 -2211.3595 0 823800 -2211.3931 -2211.3931 -5215.5862 -2576.6393 -2719.8913 -10350.228 -2211.3931 0 823900 -2211.4127 -2211.4127 -32.589361 211.36642 -53.40697 -255.72754 -2211.4127 0 824000 -2211.413 -2211.413 -96.979644 -142.3849 -178.68412 30.13008 -2211.413 0 824100 -2211.4131 -2211.4131 15.019385 67.903231 51.578142 -74.423218 -2211.4131 0 824200 -2211.4131 -2211.4131 1.8080033 -3.0385883 6.9613042 1.501294 -2211.4131 0 824300 -2211.4131 -2211.4131 -2.6901063 -4.3428362 -1.0428719 -2.6846109 -2211.4131 0 824400 -2211.4131 -2211.4131 0.066955632 0.11956854 -0.1720975 0.25339585 -2211.4131 0 824500 -2211.4131 -2211.4131 -0.070304337 -0.081966068 -0.039101689 -0.089845254 -2211.4131 0 824600 -2211.4131 -2211.4131 1.8923735e-05 -3.3954289e-05 3.6316555e-05 5.4408939e-05 -2211.4131 0 824678 -2211.4131 -2211.4131 8.2529163e-06 6.8665125e-06 1.0074055e-05 7.8181814e-06 -2211.4131 0 Loop time of 3.16506 on 1 procs for 883 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.35951215 -2211.41310808 -2211.41310808 Force two-norm initial, final = 13.2548 1.40526e-08 Force max component initial, final = 12.7245 9.59574e-09 Final line search alpha, max atom move = 1 9.59574e-09 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.277 | 2.277 | 2.277 | 0.0 | 71.94 Neigh | 0.40345 | 0.40345 | 0.40345 | 0.0 | 12.75 Comm | 0.13068 | 0.13068 | 0.13068 | 0.0 | 4.13 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.03 Other | | 0.3527 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 221 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824678 -2212.2931 -2212.2931 -5035.8734 948.91613 -29.221044 -16027.315 -2212.2931 0 824700 -2212.3607 -2212.3607 2175.8838 1780.6938 3473.617 1273.3404 -2212.3607 0 824800 -2212.3712 -2212.3712 -37.299487 -62.733518 32.931608 -82.096551 -2212.3712 0 824900 -2212.3717 -2212.3717 -4.7458404 68.519665 -87.870651 5.1134642 -2212.3717 0 825000 -2212.3717 -2212.3717 -14.724276 -2.3407054 -41.730235 -0.10188674 -2212.3717 0 825100 -2212.3717 -2212.3717 1.2899112 4.9782942 -2.8791436 1.770583 -2212.3717 0 825190 -2212.3717 -2212.3717 0.040643764 -0.072116323 0.65957206 -0.46552445 -2212.3717 0 Loop time of 2.16691 on 1 procs for 512 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.2931081 -2212.37171419 -2212.37171419 Force two-norm initial, final = 15.8964 0.000948259 Force max component initial, final = 15.2658 0.000628003 Final line search alpha, max atom move = 1 0.000628003 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3121 | 1.3121 | 1.3121 | 0.0 | 60.55 Neigh | 0.65253 | 0.65253 | 0.65253 | 0.0 | 30.11 Comm | 0.077331 | 0.077331 | 0.077331 | 0.0 | 3.57 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.03 Other | | 0.1243 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 271 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825190 -2213.4138 -2213.4138 -5881.3715 903.35953 33.231092 -18580.705 -2213.4138 0 825200 -2213.4963 -2213.4963 -5460.0959 -13472.886 -2497.44 -409.96181 -2213.4963 0 825300 -2213.5208 -2213.5208 460.10153 -390.9339 1121.7006 649.53786 -2213.5208 0 825400 -2213.5219 -2213.5219 -11.85824 -2.070635 -33.968668 0.46458165 -2213.5219 0 825500 -2213.5219 -2213.5219 -4.8515725 -12.220527 3.1295003 -5.4636912 -2213.5219 0 825600 -2213.5219 -2213.5219 -0.45008021 -0.54328139 -0.10832791 -0.69863133 -2213.5219 0 825700 -2213.5219 -2213.5219 0.035643976 0.083364872 0.011912202 0.011654855 -2213.5219 0 825800 -2213.5219 -2213.5219 -0.0049498177 -0.009961501 0.027863435 -0.032751387 -2213.5219 0 825869 -2213.5219 -2213.5219 0.0085666062 0.010587594 0.0032452754 0.01186695 -2213.5219 0 Loop time of 1.83116 on 1 procs for 679 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 = -2213.41381341 -2213.52189613 -2213.52189613 Force two-norm initial, final = 18.4255 1.59304e-05 Force max component initial, final = 17.6906 1.12985e-05 Final line search alpha, max atom move = 1 1.12985e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3409 | 1.3409 | 1.3409 | 0.0 | 73.23 Neigh | 0.28801 | 0.28801 | 0.28801 | 0.0 | 15.73 Comm | 0.078984 | 0.078984 | 0.078984 | 0.0 | 4.31 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.04 Other | | 0.1223 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 Neighbor list builds = 188 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825869 -2214.7281 -2214.7281 -6821.9352 632.13662 4.4277351 -21102.37 -2214.7281 0 825900 -2214.8577 -2214.8577 -394.40772 -378.37431 -784.55374 -20.295101 -2214.8577 0 826000 -2214.8691 -2214.8691 -414.05974 11.488417 -678.81695 -574.85068 -2214.8691 0 826100 -2214.8696 -2214.8696 -36.383648 -5.1791292 -61.445637 -42.526179 -2214.8696 0 826200 -2214.8696 -2214.8696 -3.4586668 -5.1905046 -3.6552371 -1.5302588 -2214.8696 0 826300 -2214.8697 -2214.8697 -0.32589008 -0.82368099 0.38899749 -0.54298675 -2214.8697 0 826400 -2214.8697 -2214.8697 1.972544 3.1778403 1.7810568 0.95873475 -2214.8697 0 826443 -2214.8697 -2214.8697 0.14218348 0.015360805 -0.0036102806 0.4147999 -2214.8697 0 Loop time of 2.26149 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 = -2214.72808998 -2214.86965507 -2214.86965507 Force two-norm initial, final = 20.913 0.000503887 Force max component initial, final = 20.0819 0.000394747 Final line search alpha, max atom move = 1 0.000394747 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4158 | 1.4158 | 1.4158 | 0.0 | 62.60 Neigh | 0.55651 | 0.55651 | 0.55651 | 0.0 | 24.61 Comm | 0.11492 | 0.11492 | 0.11492 | 0.0 | 5.08 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.03 Other | | 0.1735 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 246 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 : 826443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826443 -2216.2345 -2216.2345 -7617.7843 242.59961 132.16416 -23228.117 -2216.2345 0 826500 -2216.4055 -2216.4055 -274.19336 -156.79496 -758.74841 92.963302 -2216.4055 0 826600 -2216.4105 -2216.4105 18.273254 24.266608 13.212366 17.340787 -2216.4105 0 826700 -2216.4105 -2216.4105 -1.9572497 6.4370504 -7.0001812 -5.3086183 -2216.4105 0 826800 -2216.4106 -2216.4106 -0.79796219 -1.2412823 2.1565065 -3.3091107 -2216.4106 0 826900 -2216.4106 -2216.4106 -0.58435671 0.98856657 -0.29107928 -2.4505574 -2216.4106 0 827000 -2216.4106 -2216.4106 -0.023591438 0.066120907 0.1755704 -0.31246562 -2216.4106 0 827100 -2216.4106 -2216.4106 -0.041918486 -0.068504104 -0.062334492 0.0050831373 -2216.4106 0 827175 -2216.4106 -2216.4106 0.00061597175 -0.002037574 -0.0026229303 0.0065084196 -2216.4106 0 Loop time of 2.98261 on 1 procs for 732 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.23453609 -2216.4105527 -2216.4105527 Force two-norm initial, final = 23.0245 7.1689e-06 Force max component initial, final = 22.093 6.19055e-06 Final line search alpha, max atom move = 1 6.19055e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1575 | 2.1575 | 2.1575 | 0.0 | 72.33 Neigh | 0.57548 | 0.57548 | 0.57548 | 0.0 | 19.29 Comm | 0.068083 | 0.068083 | 0.068083 | 0.0 | 2.28 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.03 Other | | 0.1806 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7910 ave 7910 max 7910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 Neighbor list builds = 286 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827175 -2217.9149 -2217.9149 -8279.8656 -376.94427 341.99613 -24804.649 -2217.9149 0 827200 -2218.0959 -2218.0959 -1842.4833 3664.3559 -7085.4916 -2106.3144 -2218.0959 0 827300 -2218.12 -2218.12 188.96661 -302.29496 665.42901 203.76577 -2218.12 0 827400 -2218.1208 -2218.1208 5.1699818 6.8883002 4.5250353 4.0966098 -2218.1208 0 827500 -2218.1208 -2218.1208 -5.4910613 -4.5538151 -11.719849 -0.19951934 -2218.1208 0 827600 -2218.1208 -2218.1208 6.3884676 -1.5691295 9.06565 11.668882 -2218.1208 0 827700 -2218.1208 -2218.1208 3.0217897 14.986084 -6.9098762 0.98916148 -2218.1208 0 827800 -2218.1208 -2218.1208 -0.49674245 1.9022769 -1.1081359 -2.2843684 -2218.1208 0 827900 -2218.1208 -2218.1208 0.0061809446 -0.0073642475 0.033203036 -0.0072959545 -2218.1208 0 828000 -2218.1208 -2218.1208 -0.011600102 -0.010889825 -0.0694453 0.045534819 -2218.1208 0 828100 -2218.1208 -2218.1208 -1.1136475e-05 2.5150656e-06 1.6855929e-05 -5.2780419e-05 -2218.1208 0 828200 -2218.1208 -2218.1208 -9.3760967e-06 -2.749324e-06 -2.8885416e-05 3.5064505e-06 -2218.1208 0 828300 -2218.1208 -2218.1208 5.5498336e-08 -8.6142817e-08 6.1438544e-08 1.9119928e-07 -2218.1208 0 828318 -2218.1208 -2218.1208 3.3974381e-08 1.6516519e-07 -8.7386723e-08 2.4144677e-08 -2218.1208 0 Loop time of 3.74744 on 1 procs for 1143 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 = -2217.914875 -2218.12079113 -2218.12079113 Force two-norm initial, final = 24.6086 1.96279e-10 Force max component initial, final = 23.5787 1.56887e-10 Final line search alpha, max atom move = 1 1.56887e-10 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6855 | 2.6855 | 2.6855 | 0.0 | 71.66 Neigh | 0.6254 | 0.6254 | 0.6254 | 0.0 | 16.69 Comm | 0.13482 | 0.13482 | 0.13482 | 0.0 | 3.60 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 0.03 Other | | 0.3001 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7919 ave 7919 max 7919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59862 ave 59862 max 59862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59862 Ave neighs/atom = 516.052 Neighbor list builds = 276 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828318 -2219.7194 -2219.7194 -8677.6706 -1224.8579 723.19857 -25531.352 -2219.7194 0 828400 -2219.9393 -2219.9393 -942.1381 -302.53501 -3142.0915 618.21226 -2219.9393 0 828500 -2219.9424 -2219.9424 -47.509625 3.9999098 -140.97169 -5.5570963 -2219.9424 0 828600 -2219.9424 -2219.9424 86.535173 -40.142975 197.41014 102.33836 -2219.9424 0 828700 -2219.9425 -2219.9425 -21.001595 -14.543721 -24.294617 -24.166446 -2219.9425 0 828800 -2219.9425 -2219.9425 4.7358983 4.9308253 3.7347061 5.5421635 -2219.9425 0 828900 -2219.9425 -2219.9425 -1.9748145 -2.4048001 -1.583688 -1.9359555 -2219.9425 0 829000 -2219.9425 -2219.9425 0.37914205 0.6901019 0.5910352 -0.14371095 -2219.9425 0 829100 -2219.9425 -2219.9425 -0.0035241029 0.011633021 -0.033382033 0.011176703 -2219.9425 0 829200 -2219.9425 -2219.9425 -0.0018737041 0.0091620949 -0.0033258926 -0.011457314 -2219.9425 0 829263 -2219.9425 -2219.9425 -1.0726484e-05 -7.9380196e-05 6.7659557e-05 -2.0458813e-05 -2219.9425 0 Loop time of 3.40163 on 1 procs for 945 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.71943867 -2219.94246336 -2219.94246336 Force two-norm initial, final = 25.3801 1.01204e-07 Force max component initial, final = 24.2544 7.53539e-08 Final line search alpha, max atom move = 1 7.53539e-08 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4429 | 2.4429 | 2.4429 | 0.0 | 71.82 Neigh | 0.63508 | 0.63508 | 0.63508 | 0.0 | 18.67 Comm | 0.09007 | 0.09007 | 0.09007 | 0.0 | 2.65 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.03 Other | | 0.2323 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7918 ave 7918 max 7918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59902 ave 59902 max 59902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59902 Ave neighs/atom = 516.397 Neighbor list builds = 318 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829263 -2221.5501 -2221.5501 -8622.8323 -2314.9881 1322.385 -24875.894 -2221.5501 0 829300 -2221.7543 -2221.7543 -1374.5302 -812.0338 59.480114 -3371.0368 -2221.7543 0 829400 -2221.7651 -2221.7651 491.95959 810.23538 351.47471 314.16867 -2221.7651 0 829500 -2221.7654 -2221.7654 10.090477 3.6100908 16.646875 10.014466 -2221.7654 0 829600 -2221.7655 -2221.7655 -11.161534 -10.24936 -21.438924 -1.7963164 -2221.7655 0 829700 -2221.7655 -2221.7655 2.6069667 1.4620733 2.5652156 3.793611 -2221.7655 0 829800 -2221.7655 -2221.7655 0.1845626 0.3215427 0.095928841 0.13621626 -2221.7655 0 829900 -2221.7655 -2221.7655 0.10904909 0.0227346 -0.10868272 0.41309538 -2221.7655 0 829909 -2221.7655 -2221.7655 -0.29779528 -0.27778946 -0.41982308 -0.19577328 -2221.7655 0 Loop time of 1.99485 on 1 procs for 646 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 = -2221.55006152 -2221.76546172 -2221.76546172 Force two-norm initial, final = 24.8427 0.000525064 Force max component initial, final = 23.6169 0.000398341 Final line search alpha, max atom move = 1 0.000398341 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3242 | 1.3242 | 1.3242 | 0.0 | 66.38 Neigh | 0.4201 | 0.4201 | 0.4201 | 0.0 | 21.06 Comm | 0.07693 | 0.07693 | 0.07693 | 0.0 | 3.86 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.04 Other | | 0.1728 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59947 ave 59947 max 59947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59947 Ave neighs/atom = 516.784 Neighbor list builds = 226 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829909 -2223.2445 -2223.2445 -7865.9966 -3583.5979 2212.2998 -22226.692 -2223.2445 0 830000 -2223.4155 -2223.4155 -61.121029 -126.05936 -331.19029 273.88656 -2223.4155 0 830100 -2223.4176 -2223.4176 0.41001387 -15.293197 -11.025248 27.548487 -2223.4176 0 830200 -2223.4177 -2223.4177 -3.8265679 -33.000235 -32.572164 54.092695 -2223.4177 0 830300 -2223.4177 -2223.4177 -16.336992 -5.5737931 -30.129629 -13.307553 -2223.4177 0 830400 -2223.4177 -2223.4177 -0.81446927 1.7912498 -5.9393511 1.7046936 -2223.4177 0 830500 -2223.4177 -2223.4177 -0.026940141 0.14281081 0.40550851 -0.62913975 -2223.4177 0 830530 -2223.4177 -2223.4177 0.16468021 0.064230719 0.063087726 0.36672217 -2223.4177 0 Loop time of 1.75769 on 1 procs for 621 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 = -2223.24452597 -2223.41772484 -2223.41772484 Force two-norm initial, final = 22.4579 0.000444307 Force max component initial, final = 21.0894 0.000347998 Final line search alpha, max atom move = 1 0.000347998 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1971 | 1.1971 | 1.1971 | 0.0 | 68.11 Neigh | 0.37331 | 0.37331 | 0.37331 | 0.0 | 21.24 Comm | 0.078272 | 0.078272 | 0.078272 | 0.0 | 4.45 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.04 Other | | 0.1082 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7916 ave 7916 max 7916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 267 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830530 -2224.5882 -2224.5882 -6312.3434 -4989.2433 3319.7225 -17267.509 -2224.5882 0 830600 -2224.6884 -2224.6884 -720.93781 11.274328 -913.29802 -1260.7897 -2224.6884 0 830700 -2224.6916 -2224.6916 57.524054 107.97353 22.307398 42.291231 -2224.6916 0 830800 -2224.6917 -2224.6917 -3.1093028 0.39061751 4.0520307 -13.770557 -2224.6917 0 830900 -2224.6917 -2224.6917 6.8319631 14.206466 12.003437 -5.7140129 -2224.6917 0 831000 -2224.6917 -2224.6917 -0.81155168 -0.73337077 0.41122036 -2.1125046 -2224.6917 0 831100 -2224.6917 -2224.6917 -0.72412857 -0.99970009 -2.1290629 0.9563773 -2224.6917 0 831200 -2224.6917 -2224.6917 0.0017774031 0.0030605497 0.0026641101 -0.00039245057 -2224.6917 0 831300 -2224.6917 -2224.6917 6.4634112e-07 9.1895355e-06 1.1377315e-05 -1.8627827e-05 -2224.6917 0 831400 -2224.6917 -2224.6917 2.0362508e-07 3.1261003e-07 2.1896348e-07 7.9301737e-08 -2224.6917 0 831500 -2224.6917 -2224.6917 -5.6801215e-09 -1.1242826e-08 -4.4533691e-08 3.8736153e-08 -2224.6917 0 831502 -2224.6917 -2224.6917 -5.4851485e-08 3.7623239e-08 4.8528015e-08 -2.5070571e-07 -2224.6917 0 Loop time of 2.08626 on 1 procs for 972 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 = -2224.5881602 -2224.69172079 -2224.69172079 Force two-norm initial, final = 18.0903 2.50354e-10 Force max component initial, final = 16.3756 2.3778e-10 Final line search alpha, max atom move = 1 2.3778e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4903 | 1.4903 | 1.4903 | 0.0 | 71.43 Neigh | 0.3503 | 0.3503 | 0.3503 | 0.0 | 16.79 Comm | 0.079452 | 0.079452 | 0.079452 | 0.0 | 3.81 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.05 Other | | 0.1649 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 Neighbor list builds = 280 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831502 -2225.3779 -2225.3779 -3676.8804 -5898.6554 4724.1498 -9856.1356 -2225.3779 0 831600 -2225.4125 -2225.4125 -400.5644 -231.78017 -812.61965 -157.29337 -2225.4125 0 831700 -2225.4133 -2225.4133 17.162957 28.495228 18.41422 4.5794216 -2225.4133 0 831800 -2225.4133 -2225.4133 -7.5573973 -10.344995 -1.861676 -10.465521 -2225.4133 0 831900 -2225.4133 -2225.4133 -0.11671321 0.022561028 0.41516904 -0.7878697 -2225.4133 0 832000 -2225.4133 -2225.4133 0.10996905 0.2540227 -0.29420589 0.37009033 -2225.4133 0 832100 -2225.4133 -2225.4133 -0.29360485 -0.12684734 -0.47446363 -0.2795036 -2225.4133 0 832200 -2225.4133 -2225.4133 -0.030410575 -0.16030309 0.039210224 0.029861139 -2225.4133 0 832300 -2225.4133 -2225.4133 -0.0015783401 6.8146958e-05 0.0073495534 -0.012152721 -2225.4133 0 832400 -2225.4133 -2225.4133 -3.1596406e-06 -1.4124821e-05 2.303168e-05 -1.8385781e-05 -2225.4133 0 832500 -2225.4133 -2225.4133 -1.2260135e-06 -6.5304266e-07 -1.8640689e-06 -1.160929e-06 -2225.4133 0 832531 -2225.4133 -2225.4133 -1.5554357e-07 1.4269347e-07 -1.6607798e-07 -4.4324621e-07 -2225.4133 0 Loop time of 2.07573 on 1 procs for 1029 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 = -2225.37788615 -2225.41331293 -2225.41331293 Force two-norm initial, final = 12.1642 5.21402e-10 Force max component initial, final = 9.34347 4.20216e-10 Final line search alpha, max atom move = 1 4.20216e-10 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5828 | 1.5828 | 1.5828 | 0.0 | 76.25 Neigh | 0.22156 | 0.22156 | 0.22156 | 0.0 | 10.67 Comm | 0.083553 | 0.083553 | 0.083553 | 0.0 | 4.03 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.05 Other | | 0.1865 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 214 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832531 -2225.5346 -2225.5346 -685.13898 -6212.2805 5837.0674 -1680.2038 -2225.5346 0 832600 -2225.5384 -2225.5384 57.167052 143.88256 -130.43176 158.05036 -2225.5384 0 832700 -2225.5385 -2225.5385 -2.8148969 -4.9326587 13.924924 -17.436956 -2225.5385 0 832800 -2225.5385 -2225.5385 9.797677 15.666672 -1.3687384 15.095097 -2225.5385 0 832900 -2225.5385 -2225.5385 -8.7505822 -9.3186554 7.221702 -24.154793 -2225.5385 0 833000 -2225.5385 -2225.5385 1.9203964 0.47152289 5.5375338 -0.24786757 -2225.5385 0 833100 -2225.5385 -2225.5385 0.39759054 1.4075996 0.35088395 -0.56571197 -2225.5385 0 833200 -2225.5385 -2225.5385 0.076342495 0.14649112 -0.013396484 0.095932853 -2225.5385 0 833255 -2225.5385 -2225.5385 0.015659288 -0.034763671 0.086426038 -0.0046845042 -2225.5385 0 Loop time of 1.63078 on 1 procs for 724 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.53456848 -2225.53854362 -2225.53854362 Force two-norm initial, final = 8.27873 8.97703e-05 Force max component initial, final = 5.8879 8.18896e-05 Final line search alpha, max atom move = 1 8.18896e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1743 | 1.1743 | 1.1743 | 0.0 | 72.01 Neigh | 0.2412 | 0.2412 | 0.2412 | 0.0 | 14.79 Comm | 0.065588 | 0.065588 | 0.065588 | 0.0 | 4.02 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.05 Other | | 0.1487 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 218 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833255 -2225.1614 -2225.1614 2012.8262 -5897.8952 6569.1056 5367.2681 -2225.1614 0 833300 -2225.172 -2225.172 42.70684 83.003473 45.855687 -0.73864167 -2225.172 0 833400 -2225.1726 -2225.1726 -68.576491 -96.608367 -146.17048 37.049376 -2225.1726 0 833500 -2225.1727 -2225.1727 3.0029447 2.6843815 6.4463759 -0.12192314 -2225.1727 0 833600 -2225.1727 -2225.1727 -1.4055195 4.1047655 -3.413707 -4.9076169 -2225.1727 0 833700 -2225.1727 -2225.1727 -8.5478507 -19.049739 4.4861423 -11.079956 -2225.1727 0 833800 -2225.1727 -2225.1727 0.1985965 -0.14995359 1.4433085 -0.6975654 -2225.1727 0 833900 -2225.1727 -2225.1727 -0.0013199436 -0.020317942 0.039739167 -0.023381055 -2225.1727 0 833975 -2225.1727 -2225.1727 0.0022865731 0.01479988 -0.010343972 0.0024038117 -2225.1727 0 Loop time of 2.1706 on 1 procs for 720 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 = -2225.16141472 -2225.17265766 -2225.17265766 Force two-norm initial, final = 9.9417 1.72975e-05 Force max component initial, final = 6.22586 1.40317e-05 Final line search alpha, max atom move = 1 1.40317e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5019 | 1.5019 | 1.5019 | 0.0 | 69.19 Neigh | 0.40575 | 0.40575 | 0.40575 | 0.0 | 18.69 Comm | 0.084671 | 0.084671 | 0.084671 | 0.0 | 3.90 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.04 Other | | 0.1773 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 195 Dangerous builds = 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 : 833975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833975 -2224.4756 -2224.4756 3766.0051 -5211.8304 6528.5231 9981.3224 -2224.4756 0 834000 -2224.503 -2224.503 -128.26522 -124.79838 989.01819 -1249.0155 -2224.503 0 834100 -2224.5063 -2224.5063 89.970739 173.53378 -58.714141 155.09258 -2224.5063 0 834200 -2224.5065 -2224.5065 -61.861232 16.329706 -162.39758 -39.515821 -2224.5065 0 834300 -2224.5065 -2224.5065 -26.453729 -63.752541 -16.060204 0.45155906 -2224.5065 0 834400 -2224.5065 -2224.5065 -0.28620791 -3.7999625 -2.8566501 5.7979888 -2224.5065 0 834448 -2224.5065 -2224.5065 0.093040841 0.088500264 0.026899757 0.1637225 -2224.5065 0 Loop time of 1.26 on 1 procs for 473 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 = -2224.47561451 -2224.50650377 -2224.50650377 Force two-norm initial, final = 12.7037 0.000281707 Force max component initial, final = 9.46079 0.000155176 Final line search alpha, max atom move = 1 0.000155176 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76854 | 0.76854 | 0.76854 | 0.0 | 60.99 Neigh | 0.28548 | 0.28548 | 0.28548 | 0.0 | 22.66 Comm | 0.06321 | 0.06321 | 0.06321 | 0.0 | 5.02 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.05 Other | | 0.1421 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 Neighbor list builds = 240 Dangerous builds = 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 : 834448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834448 -2223.6828 -2223.6828 4467.7074 -4352.8052 5901.9142 11854.013 -2223.6828 0 834500 -2223.7231 -2223.7231 -152.76818 -163.28048 -186.96001 -108.06404 -2223.7231 0 834600 -2223.7244 -2223.7244 -74.562146 -118.30913 2.8554145 -108.23272 -2223.7244 0 834700 -2223.7244 -2223.7244 -0.30319884 0.35036969 -3.7251651 2.4651988 -2223.7244 0 834800 -2223.7244 -2223.7244 -10.046592 -13.733159 -6.3833703 -10.023248 -2223.7244 0 834900 -2223.7244 -2223.7244 0.16086927 0.93303229 -1.0358029 0.58537844 -2223.7244 0 834988 -2223.7244 -2223.7244 -0.063550888 -0.22045225 0.23477758 -0.204978 -2223.7244 0 Loop time of 1.50733 on 1 procs for 540 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 = -2223.68276732 -2223.72443849 -2223.72443849 Force two-norm initial, final = 13.6882 0.000386056 Force max component initial, final = 11.238 0.000222603 Final line search alpha, max atom move = 1 0.000222603 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0453 | 1.0453 | 1.0453 | 0.0 | 69.34 Neigh | 0.28183 | 0.28183 | 0.28183 | 0.0 | 18.70 Comm | 0.046123 | 0.046123 | 0.046123 | 0.0 | 3.06 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.04 Other | | 0.1334 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60022 ave 60022 max 60022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60022 Ave neighs/atom = 517.431 Neighbor list builds = 202 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834988 -2222.9236 -2222.9236 4332.9888 -3538.7819 4963.8348 11573.914 -2222.9236 0 835000 -2222.9552 -2222.9552 -455.92652 -321.30139 -655.84455 -390.63362 -2222.9552 0 835100 -2222.9629 -2222.9629 -50.818744 55.679975 -126.38759 -81.748616 -2222.9629 0 835200 -2222.963 -2222.963 1.1181437 2.6590244 5.2859932 -4.5905865 -2222.963 0 835300 -2222.963 -2222.963 12.760019 22.87973 -1.114567 16.514892 -2222.963 0 835400 -2222.963 -2222.963 -0.37432586 3.8131073 -6.8692454 1.9331606 -2222.963 0 835500 -2222.963 -2222.963 0.051377124 1.174593 -0.52931797 -0.4911437 -2222.963 0 835600 -2222.963 -2222.963 0.11758991 0.14618163 0.11410283 0.092485266 -2222.963 0 835700 -2222.963 -2222.963 -0.17410859 -0.098731651 -0.43171539 0.0081212634 -2222.963 0 835800 -2222.963 -2222.963 -0.17656281 -0.19430434 -0.099016256 -0.23636784 -2222.963 0 835900 -2222.963 -2222.963 -0.00038068415 0.0042859825 6.7750806e-05 -0.0054957858 -2222.963 0 836000 -2222.963 -2222.963 -1.4297077e-05 1.5206966e-05 -7.9002595e-05 2.0904399e-05 -2222.963 0 836100 -2222.963 -2222.963 1.8698721e-06 2.6875234e-06 1.1871892e-06 1.7349038e-06 -2222.963 0 836155 -2222.963 -2222.963 2.4108221e-07 -2.6119448e-08 3.8351692e-07 3.6584917e-07 -2222.963 0 Loop time of 3.27785 on 1 procs for 1167 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 = -2222.92364735 -2222.96299153 -2222.96299153 Force two-norm initial, final = 12.8832 5.13925e-10 Force max component initial, final = 10.9751 3.6373e-10 Final line search alpha, max atom move = 1 3.6373e-10 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5721 | 2.5721 | 2.5721 | 0.0 | 78.47 Neigh | 0.27303 | 0.27303 | 0.27303 | 0.0 | 8.33 Comm | 0.14272 | 0.14272 | 0.14272 | 0.0 | 4.35 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.01 Modify | 0.0013409 | 0.0013409 | 0.0013409 | 0.0 | 0.04 Other | | 0.2884 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 184 Dangerous builds = 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 : 836155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836155 -2222.2783 -2222.2783 3750.6451 -2673.352 3911.7812 10013.506 -2222.2783 0 836200 -2222.3059 -2222.3059 -60.551771 11.667164 -84.982003 -108.34047 -2222.3059 0 836300 -2222.3076 -2222.3076 -21.255345 -25.893344 -7.8097592 -30.06293 -2222.3076 0 836400 -2222.3076 -2222.3076 -13.954847 -27.109735 2.2928802 -17.047686 -2222.3076 0 836500 -2222.3076 -2222.3076 0.95220502 0.9108628 -0.13075843 2.0765107 -2222.3076 0 836600 -2222.3076 -2222.3076 -1.6035618 -6.4055863 0.11685559 1.4780452 -2222.3076 0 836700 -2222.3076 -2222.3076 0.070033625 -0.29873351 0.21004306 0.29879133 -2222.3076 0 836800 -2222.3076 -2222.3076 1.3303497 0.10534079 0.68952189 3.1961863 -2222.3076 0 836895 -2222.3076 -2222.3076 -0.557691 0.12682124 -1.1098756 -0.69001865 -2222.3076 0 Loop time of 1.6333 on 1 procs for 740 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 = -2222.27831257 -2222.3076362 -2222.3076362 Force two-norm initial, final = 10.9244 0.00128249 Force max component initial, final = 9.49763 0.00105286 Final line search alpha, max atom move = 1 0.00105286 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1758 | 1.1758 | 1.1758 | 0.0 | 71.99 Neigh | 0.25636 | 0.25636 | 0.25636 | 0.0 | 15.70 Comm | 0.06215 | 0.06215 | 0.06215 | 0.0 | 3.81 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.05 Other | | 0.138 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59934 ave 59934 max 59934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59934 Ave neighs/atom = 516.672 Neighbor list builds = 183 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836895 -2221.7903 -2221.7903 2801.3303 -1908.5248 2775.2197 7537.2959 -2221.7903 0 836900 -2221.8006 -2221.8006 -6039.4604 -8179.1004 -2441.0147 -7498.266 -2221.8006 0 837000 -2221.8073 -2221.8073 86.232463 185.38841 -14.272768 87.58175 -2221.8073 0 837100 -2221.8074 -2221.8074 -1.8350942 -10.230223 14.75796 -10.03302 -2221.8074 0 837200 -2221.8074 -2221.8074 -2.1188401 -4.9791362 -2.7007798 1.3233957 -2221.8074 0 837300 -2221.8074 -2221.8074 -1.2219537 -1.6662434 -0.45153175 -1.5480859 -2221.8074 0 837400 -2221.8074 -2221.8074 -0.071771433 -0.34598727 0.11174221 0.01893076 -2221.8074 0 837500 -2221.8074 -2221.8074 -0.009663929 -0.02911832 0.010914265 -0.010787732 -2221.8074 0 837600 -2221.8074 -2221.8074 -1.9923113e-06 -0.00030496183 0.0001974228 0.0001015621 -2221.8074 0 837700 -2221.8074 -2221.8074 -1.6761373e-07 -4.5682395e-07 -3.6158444e-07 3.1556721e-07 -2221.8074 0 837702 -2221.8074 -2221.8074 2.3879711e-06 1.8554478e-06 2.6939503e-06 2.6145153e-06 -2221.8074 0 Loop time of 1.83356 on 1 procs for 807 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 = -2221.79030876 -2221.80737 -2221.80737 Force two-norm initial, final = 8.15485 4.08288e-09 Force max component initial, final = 7.15047 2.55602e-09 Final line search alpha, max atom move = 1 2.55602e-09 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2725 | 1.2725 | 1.2725 | 0.0 | 69.40 Neigh | 0.2888 | 0.2888 | 0.2888 | 0.0 | 15.75 Comm | 0.066284 | 0.066284 | 0.066284 | 0.0 | 3.62 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.05 Other | | 0.2048 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59879 ave 59879 max 59879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59879 Ave neighs/atom = 516.198 Neighbor list builds = 177 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 : 837702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837702 -2221.4822 -2221.4822 1809.924 -1183.2486 1770.9925 4842.0281 -2221.4822 0 837800 -2221.4893 -2221.4893 -6.5510479 6.7959912 -1.3729896 -25.076145 -2221.4893 0 837900 -2221.4894 -2221.4894 9.106184 -29.998409 57.506985 -0.19002374 -2221.4894 0 838000 -2221.4894 -2221.4894 7.3102518 6.6040435 7.6193644 7.7073475 -2221.4894 0 838100 -2221.4894 -2221.4894 -5.4263969 -7.2079113 -1.1495613 -7.9217182 -2221.4894 0 838200 -2221.4894 -2221.4894 -0.71727069 -1.2068516 1.0438914 -1.9888519 -2221.4894 0 838300 -2221.4894 -2221.4894 -0.016065789 0.0089896695 -0.016839791 -0.040347244 -2221.4894 0 838319 -2221.4894 -2221.4894 0.027428945 0.0047813361 0.085331823 -0.0078263245 -2221.4894 0 Loop time of 1.64882 on 1 procs for 617 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 = -2221.48223374 -2221.48936585 -2221.48936585 Force two-norm initial, final = 5.22544 8.41074e-05 Force max component initial, final = 4.59425 8.09723e-05 Final line search alpha, max atom move = 1 8.09723e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2738 | 1.2738 | 1.2738 | 0.0 | 77.26 Neigh | 0.21814 | 0.21814 | 0.21814 | 0.0 | 13.23 Comm | 0.044334 | 0.044334 | 0.044334 | 0.0 | 2.69 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.04 Other | | 0.1117 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59843 ave 59843 max 59843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59843 Ave neighs/atom = 515.888 Neighbor list builds = 169 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838319 -2221.364 -2221.364 742.37027 -426.37983 725.58933 1927.9013 -2221.364 0 838400 -2221.3653 -2221.3653 7.7741413 -21.678522 24.049793 20.951153 -2221.3653 0 838500 -2221.3653 -2221.3653 -7.821611 -10.993361 -15.415888 2.9444165 -2221.3653 0 838600 -2221.3653 -2221.3653 2.8295439 1.4611843 7.0888448 -0.061397435 -2221.3653 0 838700 -2221.3653 -2221.3653 0.016042137 0.97355134 -0.43099772 -0.4944272 -2221.3653 0 838800 -2221.3653 -2221.3653 -0.024291216 -0.020205612 -0.0061380464 -0.046529989 -2221.3653 0 838878 -2221.3653 -2221.3653 -0.0032881382 -0.022513708 -0.0061457168 0.01879501 -2221.3653 0 Loop time of 1.20146 on 1 procs for 559 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 = -2221.36399444 -2221.36531107 -2221.36531107 Force two-norm initial, final = 2.08953 3.32614e-05 Force max component initial, final = 1.82944 2.1365e-05 Final line search alpha, max atom move = 1 2.1365e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86011 | 0.86011 | 0.86011 | 0.0 | 71.59 Neigh | 0.14432 | 0.14432 | 0.14432 | 0.0 | 12.01 Comm | 0.040679 | 0.040679 | 0.040679 | 0.0 | 3.39 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.05 Other | | 0.1557 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59851 ave 59851 max 59851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59851 Ave neighs/atom = 515.957 Neighbor list builds = 130 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838878 -2221.4385 -2221.4385 -431.04485 176.97202 -378.96514 -1091.1414 -2221.4385 0 838900 -2221.439 -2221.439 -27.31912 238.35175 83.587205 -403.89632 -2221.439 0 839000 -2221.439 -2221.439 -9.8198795 14.240085 -22.630026 -21.069697 -2221.439 0 839100 -2221.439 -2221.439 2.3944121 -2.8972217 -0.64599733 10.726455 -2221.439 0 839200 -2221.439 -2221.439 -1.1084812 -0.53195858 -2.1014078 -0.6920772 -2221.439 0 839300 -2221.439 -2221.439 -1.381608 -1.7421497 -2.9040243 0.50135003 -2221.439 0 839394 -2221.439 -2221.439 0.072261026 -0.20601922 0.15365824 0.26914406 -2221.439 0 Loop time of 1.87908 on 1 procs for 516 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 = -2221.43849379 -2221.43904513 -2221.43904513 Force two-norm initial, final = 1.17557 0.000363568 Force max component initial, final = 1.03546 0.00025541 Final line search alpha, max atom move = 1 0.00025541 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3932 | 1.3932 | 1.3932 | 0.0 | 74.14 Neigh | 0.29768 | 0.29768 | 0.29768 | 0.0 | 15.84 Comm | 0.06614 | 0.06614 | 0.06614 | 0.0 | 3.52 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.03 Other | | 0.1214 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59807 ave 59807 max 59807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59807 Ave neighs/atom = 515.578 Neighbor list builds = 158 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839394 -2221.7031 -2221.7031 -1431.4282 914.41475 -1349.7925 -3858.9067 -2221.7031 0 839400 -2221.7064 -2221.7064 -597.00161 -358.90333 -885.54323 -546.55827 -2221.7064 0 839500 -2221.7079 -2221.7079 -52.676592 -97.101722 -118.80463 57.876577 -2221.7079 0 839600 -2221.7079 -2221.7079 -0.81935165 -12.20794 16.933937 -7.1840524 -2221.7079 0 839700 -2221.7079 -2221.7079 8.5459774 7.4370931 10.394334 7.8065049 -2221.7079 0 839800 -2221.7079 -2221.7079 -0.064050817 -0.040861741 0.19253109 -0.3438218 -2221.7079 0 839836 -2221.7079 -2221.7079 -0.16617089 -0.24523707 -0.35226139 0.098985793 -2221.7079 0 Loop time of 1.49615 on 1 procs for 442 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 = -2221.70312404 -2221.70793155 -2221.70793155 Force two-norm initial, final = 4.14152 0.00042209 Force max component initial, final = 3.66189 0.000334252 Final line search alpha, max atom move = 1 0.000334252 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0431 | 1.0431 | 1.0431 | 0.0 | 69.72 Neigh | 0.25911 | 0.25911 | 0.25911 | 0.0 | 17.32 Comm | 0.064185 | 0.064185 | 0.064185 | 0.0 | 4.29 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.03 Other | | 0.1291 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59775 ave 59775 max 59775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59775 Ave neighs/atom = 515.302 Neighbor list builds = 166 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839836 -2222.1505 -2222.1505 -2390.9258 1659.6346 -2335.3308 -6497.0812 -2222.1505 0 839900 -2222.1636 -2222.1636 63.396382 85.518489 70.231684 34.438972 -2222.1636 0 840000 -2222.1639 -2222.1639 32.050671 34.838353 -37.924769 99.238427 -2222.1639 0 840100 -2222.1639 -2222.1639 -14.682774 -4.8158836 -59.337445 20.105006 -2222.1639 0 840200 -2222.1639 -2222.1639 -0.021091548 -2.9547085 -4.4443099 7.3357438 -2222.1639 0 840300 -2222.1639 -2222.1639 -1.7228949 -1.4967946 -3.3686041 -0.30328607 -2222.1639 0 840400 -2222.1639 -2222.1639 0.061961713 -0.94303277 0.85080603 0.27811188 -2222.1639 0 840500 -2222.1639 -2222.1639 -0.050609217 -0.026220651 -0.04321696 -0.082390041 -2222.1639 0 840600 -2222.1639 -2222.1639 -9.2743428e-05 0.00054445883 -9.6464554e-05 -0.00072622456 -2222.1639 0 840700 -2222.1639 -2222.1639 1.5980718e-07 -1.4386875e-06 1.6311056e-07 1.7549985e-06 -2222.1639 0 840746 -2222.1639 -2222.1639 -2.3220511e-08 2.4591313e-08 4.2408479e-10 -9.4676932e-08 -2222.1639 0 Loop time of 3.50628 on 1 procs for 910 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 = -2222.15047121 -2222.1638639 -2222.1638639 Force two-norm initial, final = 7.00676 9.74433e-11 Force max component initial, final = 6.16484 8.98375e-11 Final line search alpha, max atom move = 1 8.98375e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6179 | 2.6179 | 2.6179 | 0.0 | 74.66 Neigh | 0.39473 | 0.39473 | 0.39473 | 0.0 | 11.26 Comm | 0.14862 | 0.14862 | 0.14862 | 0.0 | 4.24 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.03 Other | | 0.3437 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59783 ave 59783 max 59783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59783 Ave neighs/atom = 515.371 Neighbor list builds = 202 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840746 -2222.7602 -2222.7602 -3207.1424 2312.1537 -3272.3875 -8661.1936 -2222.7602 0 840800 -2222.7837 -2222.7837 500.91624 814.81335 -76.985028 764.92041 -2222.7837 0 840900 -2222.7845 -2222.7845 30.767107 168.54239 -109.41828 33.177204 -2222.7845 0 841000 -2222.7845 -2222.7845 -1.0735567 2.6055969 -2.4473035 -3.3789636 -2222.7845 0 841100 -2222.7845 -2222.7845 -5.9308605 13.115578 -8.2462672 -22.661892 -2222.7845 0 841200 -2222.7845 -2222.7845 -0.50353696 1.2991017 -1.3182661 -1.4914465 -2222.7845 0 841256 -2222.7845 -2222.7845 0.021883885 -0.051668103 0.13563327 -0.018313514 -2222.7845 0 Loop time of 2.12297 on 1 procs for 510 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 = -2222.76015258 -2222.78450721 -2222.78450721 Force two-norm initial, final = 9.41537 0.000155916 Force max component initial, final = 8.2171 0.00012866 Final line search alpha, max atom move = 1 0.00012866 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.343 | 1.343 | 1.343 | 0.0 | 63.26 Neigh | 0.48168 | 0.48168 | 0.48168 | 0.0 | 22.69 Comm | 0.089264 | 0.089264 | 0.089264 | 0.0 | 4.20 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.03 Other | | 0.2084 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59788 ave 59788 max 59788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59788 Ave neighs/atom = 515.414 Neighbor list builds = 210 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841256 -2223.4941 -2223.4941 -3818.6372 3014.6808 -4176.407 -10294.185 -2223.4941 0 841300 -2223.5266 -2223.5266 914.60551 1888.2973 -106.9072 962.42648 -2223.5266 0 841400 -2223.5289 -2223.5289 25.133371 1.5849151 18.774374 55.040824 -2223.5289 0 841500 -2223.5289 -2223.5289 -17.677177 -2.2302748 -31.340819 -19.460437 -2223.5289 0 841600 -2223.5289 -2223.5289 -1.8219357 2.1695592 -2.8736177 -4.7617485 -2223.5289 0 841700 -2223.5289 -2223.5289 -0.78264315 -1.7201897 0.71378754 -1.3415273 -2223.5289 0 841800 -2223.5289 -2223.5289 -0.013888151 -0.0030225746 -0.027109257 -0.011532621 -2223.5289 0 841900 -2223.5289 -2223.5289 -0.0049814245 -0.0050975113 -0.0018628341 -0.007983928 -2223.5289 0 842000 -2223.5289 -2223.5289 2.2042057e-06 -7.3052921e-05 -1.2795255e-05 9.2460793e-05 -2223.5289 0 842062 -2223.5289 -2223.5289 -1.1571816e-07 9.771851e-08 -4.4572503e-07 8.5201998e-10 -2223.5289 0 Loop time of 3.14824 on 1 procs for 806 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 = -2223.49409974 -2223.52891097 -2223.52891097 Force two-norm initial, final = 11.3416 4.36066e-10 Force max component initial, final = 9.76449 4.22722e-10 Final line search alpha, max atom move = 1 4.22722e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1181 | 2.1181 | 2.1181 | 0.0 | 67.28 Neigh | 0.53468 | 0.53468 | 0.53468 | 0.0 | 16.98 Comm | 0.17342 | 0.17342 | 0.17342 | 0.0 | 5.51 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.03 Other | | 0.3208 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 224 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842062 -2224.2834 -2224.2834 -3995.6811 3800.2576 -5026.5172 -10760.784 -2224.2834 0 842100 -2224.319 -2224.319 -556.32313 -515.34824 -264.86755 -888.7536 -2224.319 0 842200 -2224.3224 -2224.3224 -524.86069 -957.59883 -1414.9215 797.93824 -2224.3224 0 842300 -2224.3226 -2224.3226 24.579895 51.14785 -1.2008043 23.792639 -2224.3226 0 842400 -2224.3226 -2224.3226 13.20808 14.08836 1.3913944 24.144486 -2224.3226 0 842500 -2224.3226 -2224.3226 0.358545 1.1473422 -3.2054663 3.1337591 -2224.3226 0 842600 -2224.3226 -2224.3226 -0.11379119 -0.082879519 -0.11649541 -0.14199863 -2224.3226 0 842643 -2224.3226 -2224.3226 -0.028888103 -0.023965823 0.077672862 -0.14037135 -2224.3226 0 Loop time of 2.39222 on 1 procs for 581 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 = -2224.28336066 -2224.32256761 -2224.32256761 Force two-norm initial, final = 12.2655 0.000188258 Force max component initial, final = 10.2047 0.000133125 Final line search alpha, max atom move = 1 0.000133125 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5518 | 1.5518 | 1.5518 | 0.0 | 64.87 Neigh | 0.37865 | 0.37865 | 0.37865 | 0.0 | 15.83 Comm | 0.1708 | 0.1708 | 0.1708 | 0.0 | 7.14 Output | 0.016674 | 0.016674 | 0.016674 | 0.0 | 0.70 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.03 Other | | 0.2735 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 216 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842643 -2225.0115 -2225.0115 -3660.581 4587.4963 -5726.6065 -9842.6329 -2225.0115 0 842700 -2225.0433 -2225.0433 149.98421 257.10926 -25.055705 217.89908 -2225.0433 0 842800 -2225.0446 -2225.0446 10.188067 -15.711736 11.947171 34.328766 -2225.0446 0 842900 -2225.0446 -2225.0446 1.8724935 -3.4794845 2.5131512 6.5838139 -2225.0446 0 843000 -2225.0446 -2225.0446 -0.12971526 1.146737 -0.15071594 -1.3851668 -2225.0446 0 843100 -2225.0446 -2225.0446 -0.084760351 -0.098990321 -1.0463472 0.89105648 -2225.0446 0 843200 -2225.0446 -2225.0446 -0.051581769 0.033938311 0.076170701 -0.26485432 -2225.0446 0 843300 -2225.0446 -2225.0446 0.10248352 0.062544539 0.019581616 0.22532441 -2225.0446 0 843400 -2225.0446 -2225.0446 -0.015232628 -0.01808405 -0.010585791 -0.017028042 -2225.0446 0 843431 -2225.0446 -2225.0446 0.0060284912 -0.0076278178 0.019636321 0.0060769702 -2225.0446 0 Loop time of 2.96407 on 1 procs for 788 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 = -2225.01148859 -2225.04464204 -2225.04464204 Force two-norm initial, final = 12.0144 2.43787e-05 Force max component initial, final = 9.33185 1.86163e-05 Final line search alpha, max atom move = 1 1.86163e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0786 | 2.0786 | 2.0786 | 0.0 | 70.13 Neigh | 0.51163 | 0.51163 | 0.51163 | 0.0 | 17.26 Comm | 0.13728 | 0.13728 | 0.13728 | 0.0 | 4.63 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.03 Other | | 0.2354 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 181 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 : 843431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843431 -2225.5059 -2225.5059 -2393.4426 5449.7309 -6124.4018 -6505.6569 -2225.5059 0 843500 -2225.5215 -2225.5215 74.24239 44.928733 202.99123 -25.192796 -2225.5215 0 843600 -2225.522 -2225.522 2.8830924 30.832933 18.018193 -40.201849 -2225.522 0 843700 -2225.522 -2225.522 -2.3472267 -4.8588597 -2.0037591 -0.17906113 -2225.522 0 843800 -2225.522 -2225.522 -0.99996847 -12.502452 15.226707 -5.72416 -2225.522 0 843900 -2225.522 -2225.522 -1.3089378 -0.6784979 -0.82393695 -2.4243786 -2225.522 0 843999 -2225.522 -2225.522 0.30234716 0.047756418 0.24757583 0.61170924 -2225.522 0 Loop time of 2.308 on 1 procs for 568 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 = -2225.50592975 -2225.52197567 -2225.52197567 Force two-norm initial, final = 10.1268 0.000806206 Force max component initial, final = 6.16676 0.000579869 Final line search alpha, max atom move = 1 0.000579869 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6205 | 1.6205 | 1.6205 | 0.0 | 70.21 Neigh | 0.42523 | 0.42523 | 0.42523 | 0.0 | 18.42 Comm | 0.066883 | 0.066883 | 0.066883 | 0.0 | 2.90 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.03 Other | | 0.1945 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59814 ave 59814 max 59814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59814 Ave neighs/atom = 515.638 Neighbor list builds = 210 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843999 -2225.5557 -2225.5557 -154.69976 6137.6763 -6071.082 -530.69355 -2225.5557 0 844000 -2225.5571 -2225.5571 186.96359 450.27589 -162.51273 273.12761 -2225.5571 0 844100 -2225.5586 -2225.5586 -42.639476 -52.179826 -29.873222 -45.865379 -2225.5586 0 844200 -2225.5586 -2225.5586 4.9676182 5.4967596 -2.477142 11.883237 -2225.5586 0 844300 -2225.5586 -2225.5586 -11.681671 -28.522457 -23.934168 17.411613 -2225.5586 0 844400 -2225.5586 -2225.5586 -40.252923 -28.532936 -45.844846 -46.380988 -2225.5586 0 844500 -2225.5586 -2225.5586 0.556222 0.51405211 0.85218836 0.30242553 -2225.5586 0 844600 -2225.5586 -2225.5586 0.31905137 0.017813362 0.34831326 0.59102748 -2225.5586 0 844700 -2225.5586 -2225.5586 -0.0095872715 0.011535252 -0.024827204 -0.015469863 -2225.5586 0 844800 -2225.5586 -2225.5586 0.0067960292 0.0039295418 0.0048684281 0.011590118 -2225.5586 0 844900 -2225.5586 -2225.5586 1.4318695e-06 -5.304313e-06 1.3050819e-05 -3.4508977e-06 -2225.5586 0 845000 -2225.5586 -2225.5586 -1.226608e-06 -5.5688e-06 -1.6015405e-06 3.4905166e-06 -2225.5586 0 845058 -2225.5586 -2225.5586 1.6915399e-08 -1.5989867e-08 2.8046184e-08 3.868988e-08 -2225.5586 0 Loop time of 4.10419 on 1 procs for 1059 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 = -2225.55565632 -2225.55862789 -2225.55862789 Force two-norm initial, final = 8.22434 2.93624e-10 Force max component initial, final = 5.81717 5.58905e-11 Final line search alpha, max atom move = 1 5.58905e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1204 | 3.1204 | 3.1204 | 0.0 | 76.03 Neigh | 0.43045 | 0.43045 | 0.43045 | 0.0 | 10.49 Comm | 0.16543 | 0.16543 | 0.16543 | 0.0 | 4.03 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0013666 | 0.0013666 | 0.0013666 | 0.0 | 0.03 Other | | 0.3863 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 250 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845058 -2224.9911 -2224.9911 2960.6267 6436.3437 -5453.7589 7899.2953 -2224.9911 0 845100 -2225.0122 -2225.0122 174.61147 186.72809 465.38559 -128.27928 -2225.0122 0 845200 -2225.0135 -2225.0135 -0.23275057 -13.097512 4.2782554 8.1210047 -2225.0135 0 845300 -2225.0135 -2225.0135 42.907929 118.29047 17.267196 -6.8338761 -2225.0135 0 845400 -2225.0135 -2225.0135 4.8732095 4.3266406 6.2711841 4.0218038 -2225.0135 0 845500 -2225.0135 -2225.0135 3.0931024 1.9686719 1.8428373 5.4677981 -2225.0135 0 845600 -2225.0135 -2225.0135 -0.13992006 0.20052796 -0.92958043 0.3092923 -2225.0135 0 845700 -2225.0135 -2225.0135 -0.48037399 0.54564531 0.82587665 -2.8126439 -2225.0135 0 845800 -2225.0135 -2225.0135 -0.089771667 -0.92112448 -0.12893901 0.78074849 -2225.0135 0 845900 -2225.0135 -2225.0135 -0.002361474 -0.010027289 0.0062053656 -0.0032624987 -2225.0135 0 Loop time of 3.21219 on 1 procs for 842 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 = -2224.99106519 -2225.01352255 -2225.01352255 Force two-norm initial, final = 11.2499 1.42561e-05 Force max component initial, final = 7.48674 9.50322e-06 Final line search alpha, max atom move = 1 9.50322e-06 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3451 | 2.3451 | 2.3451 | 0.0 | 73.01 Neigh | 0.41704 | 0.41704 | 0.41704 | 0.0 | 12.98 Comm | 0.10626 | 0.10626 | 0.10626 | 0.0 | 3.31 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.03 Other | | 0.3425 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 186 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845900 -2223.7945 -2223.7945 6349.5573 6046.4913 -4362.2517 17364.432 -2223.7945 0 846000 -2223.8829 -2223.8829 -72.85619 -106.48878 -43.400369 -68.679421 -2223.8829 0 846100 -2223.884 -2223.884 41.462492 6.5363254 98.061302 19.789847 -2223.884 0 846200 -2223.884 -2223.884 2.7438076 1.0028637 2.2396647 4.9888944 -2223.884 0 846300 -2223.884 -2223.884 -1.8662956 -1.9873893 -0.32140879 -3.2900886 -2223.884 0 846400 -2223.884 -2223.884 0.42263789 -0.14799816 0.48709161 0.92882022 -2223.884 0 846500 -2223.884 -2223.884 0.018506765 0.033741132 -0.26733692 0.28911608 -2223.884 0 846600 -2223.884 -2223.884 0.052972266 0.002676253 0.024804549 0.131436 -2223.884 0 846700 -2223.884 -2223.884 -0.003402672 -0.023528507 0.0037970235 0.0095234671 -2223.884 0 846800 -2223.884 -2223.884 0.0011066832 -0.0045307041 0.020362073 -0.012511319 -2223.884 0 846900 -2223.884 -2223.884 0.0067340415 0.01210763 0.005467173 0.002627321 -2223.884 0 847000 -2223.884 -2223.884 0.0094320996 -0.00446174 0.023905788 0.0088522506 -2223.884 0 847100 -2223.884 -2223.884 6.5631296e-05 -0.00025039285 0.00033553565 0.00011175109 -2223.884 0 847200 -2223.884 -2223.884 -8.3670009e-06 -1.76486e-05 1.1394098e-05 -1.8846501e-05 -2223.884 0 847291 -2223.884 -2223.884 4.0354302e-07 6.6180787e-07 2.8294624e-07 2.6587494e-07 -2223.884 0 Loop time of 4.85397 on 1 procs for 1391 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 = -2223.79448253 -2223.88398085 -2223.88398085 Force two-norm initial, final = 18.6969 7.35916e-10 Force max component initial, final = 16.4601 6.27493e-10 Final line search alpha, max atom move = 1 6.27493e-10 Iterations, force evaluations = 1391 2782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9065 | 3.9065 | 3.9065 | 0.0 | 80.48 Neigh | 0.35623 | 0.35623 | 0.35623 | 0.0 | 7.34 Comm | 0.18942 | 0.18942 | 0.18942 | 0.0 | 3.90 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.01 Modify | 0.0016785 | 0.0016785 | 0.0016785 | 0.0 | 0.03 Other | | 0.3998 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 164 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847291 -2222.1359 -2222.1359 9171.1681 5001.2985 -3114.2182 25626.424 -2222.1359 0 847300 -2222.2706 -2222.2706 -5473.018 -9808.8362 9464.7375 -16074.955 -2222.2706 0 847400 -2222.3128 -2222.3128 -488.56665 -1495.2455 109.94488 -80.399308 -2222.3128 0 847500 -2222.3139 -2222.3139 -57.745425 -31.354535 -45.229101 -96.652637 -2222.3139 0 847600 -2222.314 -2222.314 -11.349882 27.277113 -37.892206 -23.434554 -2222.314 0 847700 -2222.314 -2222.314 -2.0698597 -2.5600597 3.9059074 -7.5554268 -2222.314 0 847800 -2222.314 -2222.314 0.20221688 0.13290711 0.059624214 0.41411931 -2222.314 0 847900 -2222.314 -2222.314 0.14007022 0.24691542 0.2113683 -0.038073049 -2222.314 0 848000 -2222.314 -2222.314 -0.27156608 0.072501943 -0.56349508 -0.32370509 -2222.314 0 848100 -2222.314 -2222.314 0.016931358 0.012856559 -0.003312235 0.04124975 -2222.314 0 848200 -2222.314 -2222.314 -0.24825444 -0.34355206 -0.30399086 -0.097220404 -2222.314 0 848300 -2222.314 -2222.314 0.11055191 0.090918865 0.17157753 0.069159322 -2222.314 0 848379 -2222.314 -2222.314 -0.036928799 -0.017122156 -0.039935945 -0.053728297 -2222.314 0 Loop time of 4.02503 on 1 procs for 1088 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 = -2222.13586059 -2222.31402721 -2222.31402721 Force two-norm initial, final = 26.1013 6.595e-05 Force max component initial, final = 24.2997 5.09406e-05 Final line search alpha, max atom move = 1 5.09406e-05 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8992 | 2.8992 | 2.8992 | 0.0 | 72.03 Neigh | 0.51893 | 0.51893 | 0.51893 | 0.0 | 12.89 Comm | 0.18808 | 0.18808 | 0.18808 | 0.0 | 4.67 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.01 Modify | 0.0012689 | 0.0012689 | 0.0012689 | 0.0 | 0.03 Other | | 0.4173 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59766 ave 59766 max 59766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59766 Ave neighs/atom = 515.224 Neighbor list builds = 244 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848379 -2220.2702 -2220.2702 10673.991 3486.6899 -2016.6519 30551.934 -2220.2702 0 848400 -2220.488 -2220.488 1367.3378 2555.0079 -235.96761 1782.9732 -2220.488 0 848500 -2220.5127 -2220.5127 -85.067271 -40.51473 13.882411 -228.56949 -2220.5127 0 848600 -2220.5137 -2220.5137 -10.168385 -27.859852 10.825441 -13.470743 -2220.5137 0 848700 -2220.5137 -2220.5137 -61.714766 -32.08815 -24.983107 -128.07304 -2220.5137 0 848800 -2220.5137 -2220.5137 -2.4087103 -0.83028448 -3.330983 -3.0648633 -2220.5137 0 848900 -2220.5137 -2220.5137 -2.1393506 1.0811983 -1.5040447 -5.9952056 -2220.5137 0 849000 -2220.5137 -2220.5137 -0.34907577 0.40256627 -1.0864273 -0.36336632 -2220.5137 0 849100 -2220.5137 -2220.5137 0.10160016 0.35028755 -0.34564697 0.30015989 -2220.5137 0 849118 -2220.5137 -2220.5137 0.023249512 0.078116755 0.2143297 -0.22269792 -2220.5137 0 Loop time of 2.94343 on 1 procs for 739 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 = -2220.27023021 -2220.51370592 -2220.51370592 Force two-norm initial, final = 30.6273 0.000316723 Force max component initial, final = 28.9839 0.000211246 Final line search alpha, max atom move = 1 0.000211246 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0727 | 2.0727 | 2.0727 | 0.0 | 70.42 Neigh | 0.42887 | 0.42887 | 0.42887 | 0.0 | 14.57 Comm | 0.15231 | 0.15231 | 0.15231 | 0.0 | 5.17 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.03 Other | | 0.2884 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 216 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849118 -2218.4059 -2218.4059 11085.908 1959.7702 -1177.5857 32475.54 -2218.4059 0 849200 -2218.6686 -2218.6686 -714.31145 -803.39311 -1552.5892 213.04798 -2218.6686 0 849300 -2218.6712 -2218.6712 -3.6525013 -21.649858 18.702004 -8.0096497 -2218.6712 0 849400 -2218.6713 -2218.6713 1.4280772 -1.1790937 6.4588028 -0.99547747 -2218.6713 0 849500 -2218.6713 -2218.6713 2.9058182 2.7845326 3.994641 1.9382809 -2218.6713 0 849600 -2218.6713 -2218.6713 -0.33783768 -1.1592207 0.13716679 0.0085408506 -2218.6713 0 849700 -2218.6713 -2218.6713 0.18989946 1.0735382 0.36186263 -0.86570249 -2218.6713 0 849800 -2218.6713 -2218.6713 -0.16135106 -0.47483803 0.028856666 -0.038071804 -2218.6713 0 849900 -2218.6713 -2218.6713 -0.021196695 -0.035158224 0.086291156 -0.11472302 -2218.6713 0 850000 -2218.6713 -2218.6713 1.6725709e-05 -0.00017204488 -0.00024075855 0.00046298056 -2218.6713 0 850100 -2218.6713 -2218.6713 -4.0163599e-06 -6.0209112e-06 -1.8612381e-06 -4.1669305e-06 -2218.6713 0 850122 -2218.6713 -2218.6713 7.6844949e-08 7.6146837e-08 -8.185373e-09 1.6257338e-07 -2218.6713 0 Loop time of 4.20565 on 1 procs for 1004 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 = -2218.40590403 -2218.67128563 -2218.67128563 Force two-norm initial, final = 32.3476 6.14864e-10 Force max component initial, final = 30.8265 1.65473e-10 Final line search alpha, max atom move = 1 1.65473e-10 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9812 | 2.9812 | 2.9812 | 0.0 | 70.89 Neigh | 0.64188 | 0.64188 | 0.64188 | 0.0 | 15.26 Comm | 0.17872 | 0.17872 | 0.17872 | 0.0 | 4.25 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.001224 | 0.001224 | 0.001224 | 0.0 | 0.03 Other | | 0.4023 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 254 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850122 -2216.6629 -2216.6629 10741.464 799.33454 -602.01677 32027.073 -2216.6629 0 850200 -2216.913 -2216.913 76.874871 -215.02619 -754.12712 1199.7779 -2216.913 0 850300 -2216.9149 -2216.9149 5.5796049 16.902013 34.065738 -34.228936 -2216.9149 0 850400 -2216.915 -2216.915 -6.7706134 16.406375 -26.759113 -9.9591026 -2216.915 0 850500 -2216.915 -2216.915 -7.0017903 -15.259124 5.3531343 -11.099381 -2216.915 0 850600 -2216.915 -2216.915 0.40053866 3.1661465 0.50500702 -2.4695375 -2216.915 0 850700 -2216.915 -2216.915 0.017482964 0.0030050726 0.0898546 -0.040410782 -2216.915 0 850800 -2216.915 -2216.915 -0.00038871844 0.0028066476 -0.0012260813 -0.0027467216 -2216.915 0 850900 -2216.915 -2216.915 -1.0160595e-06 -4.0606123e-06 2.4950796e-06 -1.4826457e-06 -2216.915 0 850987 -2216.915 -2216.915 5.6458126e-08 -1.0048781e-08 1.0471734e-07 7.4705818e-08 -2216.915 0 Loop time of 3.27383 on 1 procs for 865 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 = -2216.66291001 -2216.91503936 -2216.91503936 Force two-norm initial, final = 31.8109 1.27266e-10 Force max component initial, final = 30.4196 9.95182e-11 Final line search alpha, max atom move = 1 9.95182e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2139 | 2.2139 | 2.2139 | 0.0 | 67.62 Neigh | 0.57308 | 0.57308 | 0.57308 | 0.0 | 17.50 Comm | 0.15204 | 0.15204 | 0.15204 | 0.0 | 4.64 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.03 Other | | 0.3336 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59752 ave 59752 max 59752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59752 Ave neighs/atom = 515.103 Neighbor list builds = 259 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850987 -2215.0989 -2215.0989 9790.5293 -191.78481 -259.36969 29822.742 -2215.0989 0 851000 -2215.2798 -2215.2798 -5887.9284 -13450.753 -2329.388 -1883.6444 -2215.2798 0 851100 -2215.3154 -2215.3154 3.5782357 291.65352 -95.540657 -185.37815 -2215.3154 0 851200 -2215.316 -2215.316 -9.9864117 -3.1877963 -4.3035245 -22.467915 -2215.316 0 851300 -2215.3161 -2215.3161 -4.2727004 -5.5078857 -6.5112123 -0.7990032 -2215.3161 0 851400 -2215.3161 -2215.3161 2.8195852 1.8234676 0.81703485 5.8182531 -2215.3161 0 851500 -2215.3161 -2215.3161 0.0051101542 -0.081911921 0.17173408 -0.074491693 -2215.3161 0 851600 -2215.3161 -2215.3161 5.7092075e-05 -0.0038686534 -0.0018313772 0.0058713068 -2215.3161 0 851700 -2215.3161 -2215.3161 -3.7082555e-05 -0.00029444986 0.00098964336 -0.00080644116 -2215.3161 0 851800 -2215.3161 -2215.3161 -3.3655102e-07 -3.1130268e-07 -8.4705008e-08 -6.1364537e-07 -2215.3161 0 851830 -2215.3161 -2215.3161 1.6431731e-08 1.6291633e-08 2.1383368e-08 1.1620191e-08 -2215.3161 0 Loop time of 3.01104 on 1 procs for 843 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 = -2215.09891622 -2215.31609399 -2215.31609399 Force two-norm initial, final = 29.5923 5.07848e-11 Force max component initial, final = 28.3437 2.03337e-11 Final line search alpha, max atom move = 1 2.03337e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0285 | 2.0285 | 2.0285 | 0.0 | 67.37 Neigh | 0.55006 | 0.55006 | 0.55006 | 0.0 | 18.27 Comm | 0.12201 | 0.12201 | 0.12201 | 0.0 | 4.05 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.03 Other | | 0.3093 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59772 ave 59772 max 59772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59772 Ave neighs/atom = 515.276 Neighbor list builds = 295 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851830 -2213.732 -2213.732 8685.0023 -721.32915 -69.990798 26846.327 -2213.732 0 851900 -2213.9043 -2213.9043 346.06046 734.829 292.3119 11.040467 -2213.9043 0 852000 -2213.9072 -2213.9072 203.63141 273.24726 -172.12152 509.76849 -2213.9072 0 852100 -2213.9073 -2213.9073 -3.1184573 20.26538 26.733264 -56.354016 -2213.9073 0 852200 -2213.9074 -2213.9074 0.5645081 -2.2077083 1.1126489 2.7885838 -2213.9074 0 852300 -2213.9074 -2213.9074 0.72397646 3.2179713 1.0937332 -2.139775 -2213.9074 0 852375 -2213.9074 -2213.9074 0.20911363 -0.25474614 -0.61904764 1.5011347 -2213.9074 0 Loop time of 2.17119 on 1 procs for 545 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 = -2213.7320398 -2213.90736447 -2213.90736447 Force two-norm initial, final = 26.6263 0.00156879 Force max component initial, final = 25.5302 0.00142752 Final line search alpha, max atom move = 1 0.00142752 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3956 | 1.3956 | 1.3956 | 0.0 | 64.28 Neigh | 0.52708 | 0.52708 | 0.52708 | 0.0 | 24.28 Comm | 0.086523 | 0.086523 | 0.086523 | 0.0 | 3.99 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.03 Other | | 0.1612 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59768 ave 59768 max 59768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59768 Ave neighs/atom = 515.241 Neighbor list builds = 235 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 : 852375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852375 -2213.7956 -2213.7956 622.0479 138.74958 -225.74164 1953.1358 -2213.7956 0 852400 -2213.7966 -2213.7966 -24.701544 -45.844546 -54.775419 26.515334 -2213.7966 0 852500 -2213.7967 -2213.7967 -4.8195823 6.6143755 -18.660424 -2.4126981 -2213.7967 0 852600 -2213.7967 -2213.7967 -0.26882289 -0.46040587 -0.25078087 -0.095281937 -2213.7967 0 852700 -2213.7967 -2213.7967 -1.8973443 -2.9924945 -6.6278623 3.9283239 -2213.7967 0 852800 -2213.7967 -2213.7967 -0.012430046 0.13844574 -0.18178575 0.006049872 -2213.7967 0 852900 -2213.7967 -2213.7967 0.0071371467 0.030321711 -0.00424812 -0.0046621509 -2213.7967 0 852918 -2213.7967 -2213.7967 -3.0212927e-05 -0.0018067059 -0.0013063038 0.0030223709 -2213.7967 0 Loop time of 1.8912 on 1 procs for 543 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 = -2213.79564745 -2213.79669668 -2213.79669668 Force two-norm initial, final = 1.95169 7.94913e-06 Force max component initial, final = 1.85841 2.87578e-06 Final line search alpha, max atom move = 1 2.87578e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.512 | 1.512 | 1.512 | 0.0 | 79.95 Neigh | 0.20237 | 0.20237 | 0.20237 | 0.0 | 10.70 Comm | 0.070098 | 0.070098 | 0.070098 | 0.0 | 3.71 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.03 Other | | 0.106 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59764 ave 59764 max 59764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59764 Ave neighs/atom = 515.207 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 : 852918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852918 -2212.4527 -2212.4527 7516.3298 -1002.4111 -4.6713607 23556.072 -2212.4527 0 853000 -2212.5865 -2212.5865 425.61251 274.75668 728.0397 274.04115 -2212.5865 0 853100 -2212.5874 -2212.5874 -19.826447 -23.985428 2.9603173 -38.454231 -2212.5874 0 853200 -2212.5875 -2212.5875 36.978797 27.642169 45.691394 37.602829 -2212.5875 0 853300 -2212.5875 -2212.5875 -1.7978076 -3.3881892 4.1051174 -6.110351 -2212.5875 0 853400 -2212.5875 -2212.5875 0.46737362 -2.1570157 3.115454 0.44368252 -2212.5875 0 853500 -2212.5875 -2212.5875 0.25573897 -0.97928826 0.35045511 1.3960501 -2212.5875 0 853600 -2212.5875 -2212.5875 0.010356792 -0.41699724 -0.24714369 0.69521131 -2212.5875 0 853700 -2212.5875 -2212.5875 0.015149221 0.01870109 0.04536275 -0.018616176 -2212.5875 0 853800 -2212.5875 -2212.5875 -0.00016804481 -0.004283324 -0.0075264603 0.01130565 -2212.5875 0 853900 -2212.5875 -2212.5875 -0.00023903797 -0.0015878507 -0.00030564698 0.0011763838 -2212.5875 0 854000 -2212.5875 -2212.5875 0.00055153692 0.00065938949 0.00067863615 0.00031658512 -2212.5875 0 854100 -2212.5875 -2212.5875 -4.5610781e-07 1.5808569e-07 -9.8429987e-07 -5.4210925e-07 -2212.5875 0 854133 -2212.5875 -2212.5875 3.0307897e-07 1.4223367e-07 4.628028e-07 3.0420044e-07 -2212.5875 0 Loop time of 4.29015 on 1 procs for 1215 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 = -2212.45266131 -2212.58747122 -2212.58747122 Force two-norm initial, final = 23.3543 5.6469e-10 Force max component initial, final = 22.4146 4.40572e-10 Final line search alpha, max atom move = 1 4.40572e-10 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0748 | 3.0748 | 3.0748 | 0.0 | 71.67 Neigh | 0.60154 | 0.60154 | 0.60154 | 0.0 | 14.02 Comm | 0.15666 | 0.15666 | 0.15666 | 0.0 | 3.65 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.01 Modify | 0.0013256 | 0.0013256 | 0.0013256 | 0.0 | 0.03 Other | | 0.4555 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 Neighbor list builds = 284 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854133 -2211.4762 -2211.4762 6233.8083 -1185.0819 29.056936 19857.45 -2211.4762 0 854200 -2211.571 -2211.571 -108.62737 -283.32059 -177.07539 134.51388 -2211.571 0 854300 -2211.5734 -2211.5734 -38.205144 -25.548877 -51.590471 -37.476083 -2211.5734 0 854400 -2211.5735 -2211.5735 -4.0709895 -2.2827472 -7.160973 -2.7692481 -2211.5735 0 854500 -2211.5735 -2211.5735 -0.9820259 -0.43719959 3.3629486 -5.8718268 -2211.5735 0 854600 -2211.5735 -2211.5735 -0.052062041 -0.096038283 -0.095169607 0.035021766 -2211.5735 0 854666 -2211.5735 -2211.5735 -0.05369594 0.015717578 -0.091160115 -0.085645283 -2211.5735 0 Loop time of 2.01494 on 1 procs for 533 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.47617177 -2211.5734669 -2211.5734669 Force two-norm initial, final = 19.7014 0.000127047 Force max component initial, final = 18.9046 8.68192e-05 Final line search alpha, max atom move = 1 8.68192e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2711 | 1.2711 | 1.2711 | 0.0 | 63.08 Neigh | 0.47608 | 0.47608 | 0.47608 | 0.0 | 23.63 Comm | 0.10377 | 0.10377 | 0.10377 | 0.0 | 5.15 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.03 Other | | 0.1633 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59732 ave 59732 max 59732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59732 Ave neighs/atom = 514.931 Neighbor list builds = 194 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854666 -2210.6789 -2210.6789 5060.7862 -1195.7266 71.145107 16306.94 -2210.6789 0 854700 -2210.7416 -2210.7416 3.6286383 -235.51271 606.04124 -359.64262 -2210.7416 0 854800 -2210.7452 -2210.7452 15.623365 36.490947 17.471335 -7.0921868 -2210.7452 0 854900 -2210.7453 -2210.7453 19.434092 -26.698063 4.5082609 80.492078 -2210.7453 0 855000 -2210.7453 -2210.7453 1.6907155 2.4355763 1.3794498 1.2571202 -2210.7453 0 855100 -2210.7453 -2210.7453 -4.3550136 -3.5611684 0.79125407 -10.295127 -2210.7453 0 855200 -2210.7453 -2210.7453 0.0029253492 0.0020558177 0.0048509399 0.0018692901 -2210.7453 0 855300 -2210.7453 -2210.7453 0.00025790897 8.1561376e-05 0.00012851449 0.00056365105 -2210.7453 0 855400 -2210.7453 -2210.7453 1.7475416e-07 7.3267367e-07 2.7774932e-07 -4.8616051e-07 -2210.7453 0 855446 -2210.7453 -2210.7453 1.3198056e-08 9.0492603e-09 7.4771966e-09 2.3067712e-08 -2210.7453 0 Loop time of 2.8005 on 1 procs for 780 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 = -2210.67886229 -2210.74532433 -2210.74532433 Force two-norm initial, final = 16.188 3.86021e-11 Force max component initial, final = 15.5311 2.19703e-11 Final line search alpha, max atom move = 1 2.19703e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1787 | 2.1787 | 2.1787 | 0.0 | 77.80 Neigh | 0.22502 | 0.22502 | 0.22502 | 0.0 | 8.04 Comm | 0.16544 | 0.16544 | 0.16544 | 0.0 | 5.91 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.03 Other | | 0.2302 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 159 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855446 -2210.0508 -2210.0508 3978.3878 -1047.2262 104.93485 12877.455 -2210.0508 0 855500 -2210.0916 -2210.0916 -16.995961 30.303119 37.340653 -118.63165 -2210.0916 0 855600 -2210.0928 -2210.0928 70.307734 318.35074 -42.188416 -65.239123 -2210.0928 0 855700 -2210.0929 -2210.0929 6.5728271 4.2243486 5.1959481 10.298185 -2210.0929 0 855800 -2210.0929 -2210.0929 7.9877994 2.0056885 7.1412199 14.81649 -2210.0929 0 855900 -2210.0929 -2210.0929 -9.3003283 -12.421275 -9.3741517 -6.1055577 -2210.0929 0 856000 -2210.0929 -2210.0929 0.028529469 0.014559646 0.044510662 0.026518099 -2210.0929 0 856100 -2210.0929 -2210.0929 0.00052248589 0.001913568 -0.0005678453 0.00022173495 -2210.0929 0 856101 -2210.0929 -2210.0929 -0.00011862214 -0.00079834308 0.00024920621 0.00019327044 -2210.0929 0 Loop time of 2.65169 on 1 procs for 655 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 = -2210.05084893 -2210.09291894 -2210.09291894 Force two-norm initial, final = 12.7884 1.46834e-06 Force max component initial, final = 12.2692 7.60878e-07 Final line search alpha, max atom move = 1 7.60878e-07 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7162 | 1.7162 | 1.7162 | 0.0 | 64.72 Neigh | 0.57699 | 0.57699 | 0.57699 | 0.0 | 21.76 Comm | 0.12675 | 0.12675 | 0.12675 | 0.0 | 4.78 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.03 Other | | 0.2308 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59622 ave 59622 max 59622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59622 Ave neighs/atom = 513.983 Neighbor list builds = 220 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856101 -2209.5835 -2209.5835 2909.4685 -842.49823 48.037025 9522.8666 -2209.5835 0 856200 -2209.607 -2209.607 -184.52941 -88.915978 -412.37012 -52.302125 -2209.607 0 856300 -2209.6071 -2209.6071 -9.3200252 -5.2023844 -4.4752606 -18.282431 -2209.6071 0 856400 -2209.6071 -2209.6071 8.5597032 -3.1879964 23.263651 5.6034552 -2209.6071 0 856500 -2209.6071 -2209.6071 -0.23352346 -0.48622322 -0.70144292 0.48709576 -2209.6071 0 856600 -2209.6071 -2209.6071 -0.0015012894 -0.0093100201 -0.0047303407 0.0095364926 -2209.6071 0 856700 -2209.6071 -2209.6071 -0.00012258231 -0.0010587154 0.00023379935 0.00045716911 -2209.6071 0 856800 -2209.6071 -2209.6071 -6.3329728e-05 -0.00029337406 0.00026331257 -0.00015992768 -2209.6071 0 856822 -2209.6071 -2209.6071 -4.5671933e-05 -5.3321018e-05 -3.7614605e-05 -4.6080176e-05 -2209.6071 0 Loop time of 2.82777 on 1 procs for 721 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 = -2209.58348231 -2209.60712812 -2209.60712812 Force two-norm initial, final = 9.46476 7.83023e-08 Force max component initial, final = 9.07573 5.08295e-08 Final line search alpha, max atom move = 1 5.08295e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0309 | 2.0309 | 2.0309 | 0.0 | 71.82 Neigh | 0.44287 | 0.44287 | 0.44287 | 0.0 | 15.66 Comm | 0.11828 | 0.11828 | 0.11828 | 0.0 | 4.18 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.03 Other | | 0.2347 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59625 ave 59625 max 59625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59625 Ave neighs/atom = 514.009 Neighbor list builds = 164 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856822 -2209.2699 -2209.2699 1913.6902 -593.62162 -0.31911702 6335.0114 -2209.2699 0 856900 -2209.2806 -2209.2806 47.476632 108.80457 3.165872 30.459453 -2209.2806 0 857000 -2209.2807 -2209.2807 -11.934609 7.6099157 -51.260521 7.8467777 -2209.2807 0 857100 -2209.2807 -2209.2807 -5.990149 -12.376302 -16.816422 11.222276 -2209.2807 0 857200 -2209.2807 -2209.2807 -1.2710318 1.1116401 -5.7369722 0.81223676 -2209.2807 0 857293 -2209.2807 -2209.2807 0.15453592 0.088667859 0.0074911208 0.36744878 -2209.2807 0 Loop time of 1.99129 on 1 procs for 471 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.26991161 -2209.28072421 -2209.28072421 Force two-norm initial, final = 6.30227 0.000550025 Force max component initial, final = 6.03889 0.000350274 Final line search alpha, max atom move = 1 0.000350274 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4314 | 1.4314 | 1.4314 | 0.0 | 71.88 Neigh | 0.31254 | 0.31254 | 0.31254 | 0.0 | 15.70 Comm | 0.040124 | 0.040124 | 0.040124 | 0.0 | 2.01 Output | 0.0094743 | 0.0094743 | 0.0094743 | 0.0 | 0.48 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.03 Other | | 0.1972 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59644 ave 59644 max 59644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59644 Ave neighs/atom = 514.172 Neighbor list builds = 181 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857293 -2209.1059 -2209.1059 1009.4737 -268.14151 5.7678872 3290.7947 -2209.1059 0 857300 -2209.1079 -2209.1079 307.64696 253.91381 228.41412 440.61295 -2209.1079 0 857400 -2209.109 -2209.109 -63.3812 37.469349 -233.02019 5.4072391 -2209.109 0 857500 -2209.109 -2209.109 2.146057 0.24837253 6.9627512 -0.77295263 -2209.109 0 857600 -2209.109 -2209.109 -0.70330121 -3.7431628 4.0446616 -2.4114024 -2209.109 0 857700 -2209.109 -2209.109 0.4004771 0.75287311 0.10421401 0.34434419 -2209.109 0 857800 -2209.109 -2209.109 -0.018093868 -0.076444135 -0.045933995 0.068096526 -2209.109 0 857900 -2209.109 -2209.109 -0.0013428626 -0.0028195964 0.0063447043 -0.0075536958 -2209.109 0 858000 -2209.109 -2209.109 -4.6245455e-05 3.171415e-05 -0.00012925858 -4.1191932e-05 -2209.109 0 858100 -2209.109 -2209.109 -8.9121641e-07 -2.2369916e-07 -1.5847147e-06 -8.6523535e-07 -2209.109 0 858200 -2209.109 -2209.109 1.3727093e-08 -3.234792e-08 -2.2646545e-07 2.9999465e-07 -2209.109 0 858219 -2209.109 -2209.109 1.831573e-08 7.2615828e-08 2.246712e-07 -2.4233984e-07 -2209.109 0 Loop time of 3.37348 on 1 procs for 926 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 = -2209.10589592 -2209.10900714 -2209.10900714 Force two-norm initial, final = 3.27744 8.05528e-10 Force max component initial, final = 3.13744 2.31047e-10 Final line search alpha, max atom move = 1 2.31047e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5963 | 2.5963 | 2.5963 | 0.0 | 76.96 Neigh | 0.38216 | 0.38216 | 0.38216 | 0.0 | 11.33 Comm | 0.095256 | 0.095256 | 0.095256 | 0.0 | 2.82 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.03 Other | | 0.2985 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 172 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858219 -2209.0884 -2209.0884 122.25883 20.803882 -54.372605 400.34522 -2209.0884 0 858300 -2209.0886 -2209.0886 73.63587 72.632783 50.185993 98.088835 -2209.0886 0 858400 -2209.0886 -2209.0886 -14.736087 -16.085714 0.10681513 -28.229363 -2209.0886 0 858500 -2209.0886 -2209.0886 -0.97879437 -0.59670478 -0.79882801 -1.5408503 -2209.0886 0 858600 -2209.0886 -2209.0886 -0.23041139 -0.48107625 -0.055129694 -0.15502822 -2209.0886 0 858700 -2209.0886 -2209.0886 -0.057172837 0.40254873 -0.57521141 0.0011441708 -2209.0886 0 858800 -2209.0886 -2209.0886 0.093305277 -0.10849157 0.25036452 0.13804288 -2209.0886 0 858900 -2209.0886 -2209.0886 0.1097074 0.29911745 0.23994853 -0.20994377 -2209.0886 0 858906 -2209.0886 -2209.0886 -0.080334822 -0.2402362 -0.15689318 0.15612492 -2209.0886 0 Loop time of 2.59009 on 1 procs for 687 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 = -2209.08836732 -2209.08858966 -2209.08858966 Force two-norm initial, final = 0.454343 0.000363105 Force max component initial, final = 0.381718 0.000229061 Final line search alpha, max atom move = 1 0.000229061 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.973 | 1.973 | 1.973 | 0.0 | 76.18 Neigh | 0.36395 | 0.36395 | 0.36395 | 0.0 | 14.05 Comm | 0.069745 | 0.069745 | 0.069745 | 0.0 | 2.69 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.020375 | 0.020375 | 0.020375 | 0.0 | 0.79 Other | | 0.1628 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 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 : 858906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858906 -2209.2168 -2209.2168 -748.86182 225.5492 -26.220208 -2445.9145 -2209.2168 0 859000 -2209.2187 -2209.2187 38.410325 76.176616 2.4304518 36.623907 -2209.2187 0 859100 -2209.2187 -2209.2187 -0.58386308 -4.1278439 -2.2834739 4.6597286 -2209.2187 0 859200 -2209.2187 -2209.2187 -1.4091895 -0.14889825 -3.5187505 -0.55991982 -2209.2187 0 859300 -2209.2187 -2209.2187 -0.36678847 -0.35257937 -0.67241404 -0.075371993 -2209.2187 0 859400 -2209.2187 -2209.2187 -0.12523549 -0.091466883 -0.18065635 -0.10358324 -2209.2187 0 859500 -2209.2187 -2209.2187 0.038165585 0.17994034 0.077362841 -0.14280642 -2209.2187 0 859600 -2209.2187 -2209.2187 0.020166047 -0.0026070177 0.0077298005 0.055375357 -2209.2187 0 859687 -2209.2187 -2209.2187 0.00031991599 0.0010315717 -2.9936067e-05 -4.1887662e-05 -2209.2187 0 Loop time of 2.97056 on 1 procs for 781 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 = -2209.21682339 -2209.21866575 -2209.21866575 Force two-norm initial, final = 2.44011 9.96275e-07 Force max component initial, final = 2.33214 9.83522e-07 Final line search alpha, max atom move = 1 9.83522e-07 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2471 | 2.2471 | 2.2471 | 0.0 | 75.65 Neigh | 0.30384 | 0.30384 | 0.30384 | 0.0 | 10.23 Comm | 0.082593 | 0.082593 | 0.082593 | 0.0 | 2.78 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.014672 | 0.014672 | 0.014672 | 0.0 | 0.49 Other | | 0.3222 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 124 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859687 -2209.4934 -2209.4934 -1623.646 430.54274 -54.741712 -5246.739 -2209.4934 0 859700 -2209.4998 -2209.4998 -38.065664 252.30652 140.36328 -506.86679 -2209.4998 0 859800 -2209.5014 -2209.5014 36.515841 38.477475 32.571374 38.498674 -2209.5014 0 859900 -2209.5014 -2209.5014 -2.4818058 -1.1056565 -5.4427441 -0.89701679 -2209.5014 0 860000 -2209.5014 -2209.5014 3.0748423 3.1333768 6.4272712 -0.33612106 -2209.5014 0 860100 -2209.5014 -2209.5014 -0.59616306 5.0703216 -2.5170414 -4.3417694 -2209.5014 0 860200 -2209.5014 -2209.5014 0.0039912588 0.089141757 -0.0075469031 -0.069621077 -2209.5014 0 860300 -2209.5014 -2209.5014 0.037673404 0.019654759 0.34663449 -0.25326904 -2209.5014 0 860400 -2209.5014 -2209.5014 0.0066060373 0.0094269019 0.0037197871 0.0066714228 -2209.5014 0 860500 -2209.5014 -2209.5014 -0.0001360831 -0.00030477176 1.3129775e-05 -0.00011660732 -2209.5014 0 860579 -2209.5014 -2209.5014 -8.7251397e-08 -1.426668e-07 3.9586324e-08 -1.5867371e-07 -2209.5014 0 Loop time of 3.39617 on 1 procs for 892 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.49341221 -2209.50136544 -2209.50136544 Force two-norm initial, final = 5.21374 5.16548e-10 Force max component initial, final = 5.00237 1.51283e-10 Final line search alpha, max atom move = 1 1.51283e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4648 | 2.4648 | 2.4648 | 0.0 | 72.58 Neigh | 0.38675 | 0.38675 | 0.38675 | 0.0 | 11.39 Comm | 0.085026 | 0.085026 | 0.085026 | 0.0 | 2.50 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.03 Other | | 0.4582 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 178 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860579 -2209.9238 -2209.9238 -2485.438 642.53768 -73.855288 -8024.9962 -2209.9238 0 860600 -2209.9397 -2209.9397 63.049235 -392.10275 630.30263 -49.052171 -2209.9397 0 860700 -2209.9424 -2209.9424 -28.585212 191.31973 -233.75586 -43.319506 -2209.9424 0 860800 -2209.9425 -2209.9425 39.456706 64.693439 30.979936 22.696743 -2209.9425 0 860900 -2209.9425 -2209.9425 1.0201028 0.68649659 1.9153324 0.45847946 -2209.9425 0 861000 -2209.9425 -2209.9425 -0.038118018 -0.16716682 0.59832395 -0.54551118 -2209.9425 0 861100 -2209.9425 -2209.9425 -0.036194492 0.1094146 -0.38536665 0.16736857 -2209.9425 0 861134 -2209.9425 -2209.9425 -0.1067081 0.019445149 -0.16106304 -0.17850642 -2209.9425 0 Loop time of 2.36005 on 1 procs for 555 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 = -2209.92382245 -2209.94246011 -2209.94246011 Force two-norm initial, final = 7.9679 0.000270058 Force max component initial, final = 7.65022 0.000170169 Final line search alpha, max atom move = 1 0.000170169 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5894 | 1.5894 | 1.5894 | 0.0 | 67.35 Neigh | 0.48648 | 0.48648 | 0.48648 | 0.0 | 20.61 Comm | 0.079283 | 0.079283 | 0.079283 | 0.0 | 3.36 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.03 Other | | 0.204 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 Neighbor list builds = 188 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861134 -2210.5136 -2210.5136 -3327.3543 846.59635 -88.265791 -10740.394 -2210.5136 0 861200 -2210.5459 -2210.5459 -67.548806 -149.54399 176.82494 -229.92738 -2210.5459 0 861300 -2210.5475 -2210.5475 -22.266676 29.659603 -115.64613 19.186501 -2210.5475 0 861400 -2210.5475 -2210.5475 -31.679475 -64.72347 -26.874991 -3.4399644 -2210.5475 0 861500 -2210.5475 -2210.5475 -0.39003442 -7.5259237 8.8640928 -2.5082724 -2210.5475 0 861600 -2210.5475 -2210.5475 -0.13811004 0.026922898 -0.16174119 -0.27951181 -2210.5475 0 861649 -2210.5475 -2210.5475 0.054849929 0.065775216 -0.053657243 0.15243181 -2210.5475 0 Loop time of 2.21049 on 1 procs for 515 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.51357696 -2210.54749931 -2210.54749931 Force two-norm initial, final = 10.6629 0.000169722 Force max component initial, final = 10.2367 0.000145283 Final line search alpha, max atom move = 1 0.000145283 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3101 | 1.3101 | 1.3101 | 0.0 | 59.27 Neigh | 0.60373 | 0.60373 | 0.60373 | 0.0 | 27.31 Comm | 0.080111 | 0.080111 | 0.080111 | 0.0 | 3.62 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.03 Other | | 0.2158 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 218 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861649 -2211.2714 -2211.2714 -4194.8747 941.02542 -61.399157 -13464.25 -2211.2714 0 861700 -2211.3227 -2211.3227 135.69133 -356.70033 404.91209 358.86221 -2211.3227 0 861800 -2211.3253 -2211.3253 -162.86545 -121.10755 -272.23621 -95.252584 -2211.3253 0 861900 -2211.3255 -2211.3255 2.5445794 15.438767 -14.156211 6.3511819 -2211.3255 0 862000 -2211.3255 -2211.3255 5.6373508 5.6619274 5.8025747 5.4475503 -2211.3255 0 862100 -2211.3255 -2211.3255 1.8065183 4.339083 2.2561372 -1.1756652 -2211.3255 0 862200 -2211.3255 -2211.3255 -0.027677646 0.12677525 0.16384298 -0.37365117 -2211.3255 0 862300 -2211.3255 -2211.3255 0.00047099378 0.0059935041 0.019107315 -0.023687838 -2211.3255 0 862309 -2211.3255 -2211.3255 0.037500904 0.0028918822 -0.033351751 0.14296258 -2211.3255 0 Loop time of 2.72718 on 1 procs for 660 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 = -2211.27137756 -2211.32548528 -2211.32548528 Force two-norm initial, final = 13.3578 0.000142725 Force max component initial, final = 12.8294 0.000136221 Final line search alpha, max atom move = 1 0.000136221 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7729 | 1.7729 | 1.7729 | 0.0 | 65.01 Neigh | 0.5647 | 0.5647 | 0.5647 | 0.0 | 20.71 Comm | 0.11007 | 0.11007 | 0.11007 | 0.0 | 4.04 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.03 Other | | 0.2785 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 236 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862309 -2212.2072 -2212.2072 -5042.2524 987.17837 -10.955999 -16102.979 -2212.2072 0 862400 -2212.2849 -2212.2849 -537.20786 -1018.0565 -236.51478 -357.05227 -2212.2849 0 862500 -2212.2863 -2212.2863 18.321591 -13.316522 -24.402392 92.683687 -2212.2863 0 862600 -2212.2864 -2212.2864 5.1839974 4.0006014 6.1623183 5.3890724 -2212.2864 0 862700 -2212.2864 -2212.2864 -5.4416788 -5.9505582 -9.7263433 -0.64813476 -2212.2864 0 862800 -2212.2864 -2212.2864 0.19939421 0.1573831 0.080945643 0.3598539 -2212.2864 0 862900 -2212.2864 -2212.2864 0.0065920662 0.014880948 -0.0019968157 0.0068920663 -2212.2864 0 863000 -2212.2864 -2212.2864 0.00060637869 0.00025355388 0.0014197572 0.00014582501 -2212.2864 0 863036 -2212.2864 -2212.2864 2.0342043e-05 0.00032574199 -0.00019489154 -6.9824327e-05 -2212.2864 0 Loop time of 2.74397 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 = -2212.20724302 -2212.28635909 -2212.28635909 Force two-norm initial, final = 15.9715 3.75543e-07 Force max component initial, final = 15.3384 3.10135e-07 Final line search alpha, max atom move = 1 3.10135e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9992 | 1.9992 | 1.9992 | 0.0 | 72.86 Neigh | 0.46058 | 0.46058 | 0.46058 | 0.0 | 16.79 Comm | 0.065895 | 0.065895 | 0.065895 | 0.0 | 2.40 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.03 Other | | 0.2173 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 184 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863036 -2213.3307 -2213.3307 -5948.0183 865.86157 -14.069377 -18695.847 -2213.3307 0 863100 -2213.4356 -2213.4356 93.666625 218.4964 -5.9596187 68.463097 -2213.4356 0 863200 -2213.4396 -2213.4396 30.248827 39.826486 40.103366 10.816628 -2213.4396 0 863300 -2213.4397 -2213.4397 -7.1944965 13.153334 -44.268557 9.5317339 -2213.4397 0 863400 -2213.4397 -2213.4397 -16.629704 -16.773518 -0.91934326 -32.196251 -2213.4397 0 863489 -2213.4397 -2213.4397 -1.4570477 -1.4150471 -1.6073885 -1.3487074 -2213.4397 0 Loop time of 2.10968 on 1 procs for 453 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.33067669 -2213.43967091 -2213.43967091 Force two-norm initial, final = 18.5345 0.00258965 Force max component initial, final = 17.8009 0.00152979 Final line search alpha, max atom move = 1 0.00152979 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2423 | 1.2423 | 1.2423 | 0.0 | 58.89 Neigh | 0.61221 | 0.61221 | 0.61221 | 0.0 | 29.02 Comm | 0.082865 | 0.082865 | 0.082865 | 0.0 | 3.93 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.03 Other | | 0.1716 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 Neighbor list builds = 232 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863489 -2214.6494 -2214.6494 -6850.713 624.34074 56.026297 -21232.506 -2214.6494 0 863500 -2214.7622 -2214.7622 -739.33692 -4937.1355 61.551666 2657.5731 -2214.7622 0 863600 -2214.7913 -2214.7913 -50.56273 22.537144 -59.088523 -115.13681 -2214.7913 0 863700 -2214.7922 -2214.7922 -115.84377 -63.949213 -32.377502 -251.2046 -2214.7922 0 863800 -2214.7923 -2214.7923 0.23926608 13.29215 13.475287 -26.049638 -2214.7923 0 863900 -2214.7923 -2214.7923 -13.554385 -4.3162862 1.0784984 -37.425368 -2214.7923 0 864000 -2214.7923 -2214.7923 -1.2285144 1.224067 -2.5798274 -2.3297828 -2214.7923 0 864100 -2214.7923 -2214.7923 0.094897977 0.10384799 0.12886448 0.051981464 -2214.7923 0 864200 -2214.7923 -2214.7923 0.00026974791 0.00063705869 -0.00012943959 0.00030162462 -2214.7923 0 864231 -2214.7923 -2214.7923 -2.5013507e-05 0.00033208645 -0.00040728118 1.5421193e-07 -2214.7923 0 Loop time of 2.94746 on 1 procs for 742 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.64935338 -2214.79229905 -2214.79229905 Force two-norm initial, final = 21.0385 5.79998e-07 Force max component initial, final = 20.2065 3.87414e-07 Final line search alpha, max atom move = 1 3.87414e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0204 | 2.0204 | 2.0204 | 0.0 | 68.55 Neigh | 0.50921 | 0.50921 | 0.50921 | 0.0 | 17.28 Comm | 0.12915 | 0.12915 | 0.12915 | 0.0 | 4.38 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.03 Other | | 0.2876 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 232 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864231 -2216.1632 -2216.1632 -7678.9921 181.4932 159.00642 -23377.476 -2216.1632 0 864300 -2216.3353 -2216.3353 51.492612 -1064.6842 -16.990555 1236.1526 -2216.3353 0 864400 -2216.3412 -2216.3412 -27.058634 -29.68349 51.299857 -102.79227 -2216.3412 0 864500 -2216.3413 -2216.3413 6.191695 0.42872175 10.395484 7.7508789 -2216.3413 0 864600 -2216.3413 -2216.3413 -3.8283817 -7.8788874 -3.7605709 0.15431334 -2216.3413 0 864700 -2216.3413 -2216.3413 1.4885715 2.4785243 1.4781651 0.50902518 -2216.3413 0 864800 -2216.3413 -2216.3413 0.62835231 0.34185575 0.43530111 1.1079001 -2216.3413 0 864900 -2216.3413 -2216.3413 0.048159405 0.19916192 -0.050617002 -0.0040667002 -2216.3413 0 865000 -2216.3413 -2216.3413 0.027687633 -0.095876813 0.23104626 -0.052106543 -2216.3413 0 865100 -2216.3413 -2216.3413 0.011401545 0.010217393 0.0033418844 0.020645357 -2216.3413 0 865200 -2216.3413 -2216.3413 6.41082e-05 -3.529447e-05 1.4269249e-05 0.00021334982 -2216.3413 0 865300 -2216.3413 -2216.3413 4.6221311e-05 5.9464925e-05 7.1635753e-05 7.5632535e-06 -2216.3413 0 865338 -2216.3413 -2216.3413 2.1859359e-06 2.1115197e-06 9.9135703e-08 4.3471523e-06 -2216.3413 0 Loop time of 4.13842 on 1 procs for 1107 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.16316001 -2216.34131196 -2216.34131196 Force two-norm initial, final = 23.1707 5.82151e-09 Force max component initial, final = 22.2358 4.13496e-09 Final line search alpha, max atom move = 1 4.13496e-09 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1322 | 3.1322 | 3.1322 | 0.0 | 75.69 Neigh | 0.57668 | 0.57668 | 0.57668 | 0.0 | 13.93 Comm | 0.15032 | 0.15032 | 0.15032 | 0.0 | 3.63 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Modify | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 0.03 Other | | 0.2776 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7910 ave 7910 max 7910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 234 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865338 -2217.8565 -2217.8565 -8366.7939 -450.31133 374.6876 -25024.758 -2217.8565 0 865400 -2218.0606 -2218.0606 -391.04277 543.14105 -100.11793 -1616.1514 -2218.0606 0 865500 -2218.0658 -2218.0658 -235.77355 -138.06098 -72.328801 -496.93088 -2218.0658 0 865600 -2218.066 -2218.066 4.2768821 -6.9592929 11.493007 8.2969317 -2218.066 0 865700 -2218.066 -2218.066 -6.7649064 -3.2283035 -10.163262 -6.9031541 -2218.066 0 865800 -2218.066 -2218.066 -1.1503469 -1.0926162 -2.5780669 0.21964247 -2218.066 0 865900 -2218.066 -2218.066 1.2012223 0.51814696 1.4158235 1.6696965 -2218.066 0 866000 -2218.066 -2218.066 0.043671564 0.053976923 0.0056441694 0.071393601 -2218.066 0 866100 -2218.066 -2218.066 0.0064611272 0.018860694 0.15069915 -0.15017646 -2218.066 0 866200 -2218.066 -2218.066 0.0014883518 0.007541475 -0.0096450157 0.006568596 -2218.066 0 866300 -2218.066 -2218.066 0.00042678581 0.0002796127 0.00071993905 0.00028080567 -2218.066 0 866375 -2218.066 -2218.066 -4.6513412e-06 -4.8672892e-06 -3.9007779e-07 -8.6966566e-06 -2218.066 0 Loop time of 3.98829 on 1 procs for 1037 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.85654552 -2218.06596931 -2218.06596931 Force two-norm initial, final = 24.827 1.22014e-08 Force max component initial, final = 23.7885 8.26743e-09 Final line search alpha, max atom move = 1 8.26743e-09 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8174 | 2.8174 | 2.8174 | 0.0 | 70.64 Neigh | 0.59634 | 0.59634 | 0.59634 | 0.0 | 14.95 Comm | 0.20947 | 0.20947 | 0.20947 | 0.0 | 5.25 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0012927 | 0.0012927 | 0.0012927 | 0.0 | 0.03 Other | | 0.3635 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7919 ave 7919 max 7919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59862 ave 59862 max 59862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59862 Ave neighs/atom = 516.052 Neighbor list builds = 242 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866375 -2219.6828 -2219.6828 -8803.3312 -1287.6838 769.73035 -25892.04 -2219.6828 0 866400 -2219.8898 -2219.8898 521.42631 2277.7724 574.6124 -1288.1059 -2219.8898 0 866500 -2219.9119 -2219.9119 35.859869 -106.82876 -11.987017 226.39538 -2219.9119 0 866600 -2219.9122 -2219.9122 -8.0874371 -31.364887 -4.6984825 11.801058 -2219.9122 0 866700 -2219.9123 -2219.9123 -2.5610373 0.25615047 -24.164397 16.225135 -2219.9123 0 866800 -2219.9123 -2219.9123 0.64222789 0.59601822 0.6926229 0.63804254 -2219.9123 0 866900 -2219.9123 -2219.9123 -1.101535 -0.99187634 -1.2807086 -1.0320201 -2219.9123 0 866974 -2219.9123 -2219.9123 0.18080238 0.17911699 0.096825334 0.26646481 -2219.9123 0 Loop time of 2.70671 on 1 procs for 599 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.68284246 -2219.91227021 -2219.91227021 Force two-norm initial, final = 25.7377 0.00045377 Force max component initial, final = 24.5976 0.000253162 Final line search alpha, max atom move = 1 0.000253162 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7142 | 1.7142 | 1.7142 | 0.0 | 63.33 Neigh | 0.62282 | 0.62282 | 0.62282 | 0.0 | 23.01 Comm | 0.1068 | 0.1068 | 0.1068 | 0.0 | 3.95 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.03 Other | | 0.2619 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7918 ave 7918 max 7918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 290 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866974 -2221.5508 -2221.5508 -8812.7141 -2381.6365 1364.2929 -25420.799 -2221.5508 0 867000 -2221.7537 -2221.7537 -428.69538 -345.77955 -435.08018 -505.22642 -2221.7537 0 867100 -2221.7752 -2221.7752 -120.20915 -475.70552 7.2797357 107.79832 -2221.7752 0 867200 -2221.7758 -2221.7758 7.5792081 15.335596 7.2396675 0.16236087 -2221.7758 0 867300 -2221.7759 -2221.7759 -6.9883108 -6.5835359 -10.53453 -3.8468668 -2221.7759 0 867400 -2221.7759 -2221.7759 -4.1746009 4.1373418 -18.835688 2.1745438 -2221.7759 0 867500 -2221.7759 -2221.7759 -0.50668687 -0.39550003 -0.2261961 -0.89836447 -2221.7759 0 867583 -2221.7759 -2221.7759 0.17772354 0.56391861 -0.17208611 0.1413381 -2221.7759 0 Loop time of 2.58419 on 1 procs for 609 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 = -2221.55082355 -2221.77588466 -2221.77588466 Force two-norm initial, final = 25.384 0.000711761 Force max component initial, final = 24.1346 0.000535002 Final line search alpha, max atom move = 1 0.000535002 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6643 | 1.6643 | 1.6643 | 0.0 | 64.40 Neigh | 0.57878 | 0.57878 | 0.57878 | 0.0 | 22.40 Comm | 0.093358 | 0.093358 | 0.093358 | 0.0 | 3.61 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.03 Other | | 0.2468 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59935 ave 59935 max 59935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59935 Ave neighs/atom = 516.681 Neighbor list builds = 246 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 : 867583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867583 -2223.3053 -2223.3053 -8121.7322 -3700.6616 2305.6744 -22970.209 -2223.3053 0 867600 -2223.4617 -2223.4617 -1493.9251 -1782.3514 -725.98332 -1973.4406 -2223.4617 0 867700 -2223.4899 -2223.4899 72.572254 -249.04894 214.70211 252.06359 -2223.4899 0 867800 -2223.4912 -2223.4912 -100.02574 -125.6929 -231.5338 57.149482 -2223.4912 0 867900 -2223.4912 -2223.4912 -7.7758346 -15.196924 20.80642 -28.936999 -2223.4912 0 868000 -2223.4912 -2223.4912 4.1309379 8.0475105 -0.25343117 4.5987344 -2223.4912 0 868100 -2223.4912 -2223.4912 1.4340758 4.2061675 0.039626584 0.056433266 -2223.4912 0 868200 -2223.4912 -2223.4912 -0.39822844 -0.93159718 -0.79149105 0.52840291 -2223.4912 0 868300 -2223.4912 -2223.4912 -0.027299728 -0.045804519 -0.0071919518 -0.028902714 -2223.4912 0 868400 -2223.4912 -2223.4912 4.0353392e-05 -0.00015270776 -0.00058409632 0.00085786426 -2223.4912 0 868500 -2223.4912 -2223.4912 1.9070157e-07 1.8844761e-08 -2.0453769e-07 7.5779765e-07 -2223.4912 0 868510 -2223.4912 -2223.4912 6.2465602e-07 1.2860596e-06 4.7722278e-07 1.1068564e-07 -2223.4912 0 Loop time of 3.70167 on 1 procs for 927 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 = -2223.30532102 -2223.491203 -2223.491203 Force two-norm initial, final = 23.2103 1.82779e-09 Force max component initial, final = 21.7947 1.21953e-09 Final line search alpha, max atom move = 1 1.21953e-09 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6287 | 2.6287 | 2.6287 | 0.0 | 71.01 Neigh | 0.58616 | 0.58616 | 0.58616 | 0.0 | 15.83 Comm | 0.13381 | 0.13381 | 0.13381 | 0.0 | 3.61 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.03 Other | | 0.3516 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7916 ave 7916 max 7916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 252 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868510 -2224.7328 -2224.7328 -6707.0176 -5273.4998 3440.2737 -18287.827 -2224.7328 0 868600 -2224.8484 -2224.8484 0.86392252 -343.09777 1146.754 -801.06441 -2224.8484 0 868700 -2224.8496 -2224.8496 80.634737 133.74726 27.808443 80.348509 -2224.8496 0 868800 -2224.8496 -2224.8496 9.4442437 -57.290232 -5.0913065 90.714269 -2224.8496 0 868900 -2224.8497 -2224.8497 -0.55090913 1.3794721 -4.6767068 1.6445073 -2224.8497 0 869000 -2224.8497 -2224.8497 -0.26623207 -0.25011471 -0.14348184 -0.40509965 -2224.8497 0 869100 -2224.8497 -2224.8497 1.0941283 1.5425899 2.8887163 -1.1489211 -2224.8497 0 869200 -2224.8497 -2224.8497 0.028423019 0.01943334 0.039447184 0.026388534 -2224.8497 0 869300 -2224.8497 -2224.8497 -0.00019634914 0.00074167961 -0.00039083498 -0.00093989205 -2224.8497 0 869400 -2224.8497 -2224.8497 4.0732776e-07 4.1156433e-07 4.4551685e-07 3.649021e-07 -2224.8497 0 869419 -2224.8497 -2224.8497 -2.0786372e-08 -3.3580377e-08 2.1237841e-08 -5.0016581e-08 -2224.8497 0 Loop time of 3.58223 on 1 procs for 909 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.73279332 -2224.84966221 -2224.84966221 Force two-norm initial, final = 19.1448 2.9267e-10 Force max component initial, final = 17.3428 7.48456e-11 Final line search alpha, max atom move = 1 7.48456e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.552 | 2.552 | 2.552 | 0.0 | 71.24 Neigh | 0.62134 | 0.62134 | 0.62134 | 0.0 | 17.35 Comm | 0.15808 | 0.15808 | 0.15808 | 0.0 | 4.41 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.03 Other | | 0.2495 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60110 ave 60110 max 60110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60110 Ave neighs/atom = 518.19 Neighbor list builds = 262 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869419 -2225.6236 -2225.6236 -4158.4269 -6243.1989 4840.4748 -11072.557 -2225.6236 0 869500 -2225.6674 -2225.6674 -154.99975 -193.27823 -33.577419 -238.1436 -2225.6674 0 869600 -2225.6681 -2225.6681 -54.022456 -80.998968 -61.934261 -19.134139 -2225.6681 0 869700 -2225.6681 -2225.6681 7.3395999 7.2066814 7.2171389 7.5949793 -2225.6681 0 869800 -2225.6682 -2225.6682 -30.943523 16.311725 -53.443841 -55.698453 -2225.6682 0 869900 -2225.6682 -2225.6682 1.8645633 0.67629486 -2.6964643 7.6138594 -2225.6682 0 870000 -2225.6682 -2225.6682 -0.33396299 -0.95713194 -0.77811614 0.73335911 -2225.6682 0 870100 -2225.6682 -2225.6682 0.28974161 0.13600387 -0.014291508 0.74751248 -2225.6682 0 870200 -2225.6682 -2225.6682 0.06544085 0.030836922 0.055465628 0.11002 -2225.6682 0 870300 -2225.6682 -2225.6682 1.1079645e-06 -4.2003436e-05 3.4653435e-05 1.0673894e-05 -2225.6682 0 870331 -2225.6682 -2225.6682 -1.2824701e-05 2.7412335e-06 -3.3651358e-05 -7.5639776e-06 -2225.6682 0 Loop time of 3.60063 on 1 procs for 912 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 = -2225.62360043 -2225.66815584 -2225.66815584 Force two-norm initial, final = 13.3419 3.29911e-08 Force max component initial, final = 10.4961 3.18843e-08 Final line search alpha, max atom move = 1 3.18843e-08 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4963 | 2.4963 | 2.4963 | 0.0 | 69.33 Neigh | 0.61507 | 0.61507 | 0.61507 | 0.0 | 17.08 Comm | 0.099655 | 0.099655 | 0.099655 | 0.0 | 2.77 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.010498 | 0.010498 | 0.010498 | 0.0 | 0.29 Other | | 0.3789 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60162 ave 60162 max 60162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60162 Ave neighs/atom = 518.638 Neighbor list builds = 250 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870331 -2225.8782 -2225.8782 -1093.6415 -6466.7082 6087.986 -2902.2022 -2225.8782 0 870400 -2225.8841 -2225.8841 -24.328326 -59.095062 -50.495245 36.605328 -2225.8841 0 870500 -2225.8842 -2225.8842 8.2235301 8.0916229 -12.357116 28.936084 -2225.8842 0 870600 -2225.8842 -2225.8842 157.63751 85.632569 176.60785 210.6721 -2225.8842 0 870700 -2225.8843 -2225.8843 0.86837347 11.824238 -5.3537821 -3.865335 -2225.8843 0 870800 -2225.8843 -2225.8843 0.12518627 1.5206568 -0.54587683 -0.59922113 -2225.8843 0 870900 -2225.8843 -2225.8843 0.161263 -0.39446794 0.46983374 0.4084232 -2225.8843 0 871000 -2225.8843 -2225.8843 -0.077727334 -0.14286456 0.07666404 -0.16698148 -2225.8843 0 871026 -2225.8843 -2225.8843 -0.018358135 0.018010909 0.057962623 -0.13104794 -2225.8843 0 Loop time of 2.87889 on 1 procs for 695 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 = -2225.87821241 -2225.88426591 -2225.88426591 Force two-norm initial, final = 8.92723 0.000139176 Force max component initial, final = 6.1286 0.000124199 Final line search alpha, max atom move = 1 0.000124199 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8863 | 1.8863 | 1.8863 | 0.0 | 65.52 Neigh | 0.57472 | 0.57472 | 0.57472 | 0.0 | 19.96 Comm | 0.14125 | 0.14125 | 0.14125 | 0.0 | 4.91 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.03 Other | | 0.2756 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 256 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 : 871026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871026 -2225.5807 -2225.5807 1565.609 -6267.0031 6757.8579 4205.9722 -2225.5807 0 871100 -2225.5887 -2225.5887 -223.73547 -173.68379 -305.32518 -192.19743 -2225.5887 0 871200 -2225.5888 -2225.5888 -11.191809 16.554335 -29.927991 -20.20177 -2225.5888 0 871300 -2225.5888 -2225.5888 -2.8777188 3.8169444 -7.6592304 -4.7908703 -2225.5888 0 871400 -2225.5888 -2225.5888 6.0701605 5.382026 -1.1855028 14.013958 -2225.5888 0 871496 -2225.5888 -2225.5888 -0.055848812 -0.30671508 0.30534962 -0.16618098 -2225.5888 0 Loop time of 2.07962 on 1 procs for 470 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.58073238 -2225.58883803 -2225.58883803 Force two-norm initial, final = 9.70318 0.00059198 Force max component initial, final = 6.40414 0.000290764 Final line search alpha, max atom move = 1 0.000290764 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.377 | 1.377 | 1.377 | 0.0 | 66.21 Neigh | 0.46737 | 0.46737 | 0.46737 | 0.0 | 22.47 Comm | 0.10586 | 0.10586 | 0.10586 | 0.0 | 5.09 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.03 Other | | 0.1287 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60166 ave 60166 max 60166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60166 Ave neighs/atom = 518.672 Neighbor list builds = 196 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871496 -2224.9422 -2224.9422 3518.1692 -5402.1131 6855.082 9101.5386 -2224.9422 0 871500 -2224.9481 -2224.9481 -6421.9454 -12098.666 -6544.0594 -623.1112 -2224.9481 0 871600 -2224.9687 -2224.9687 -3.3937307 20.721418 -28.921642 -1.980968 -2224.9687 0 871700 -2224.9688 -2224.9688 -4.003233 -6.0538965 -6.4303354 0.47453272 -2224.9688 0 871800 -2224.9688 -2224.9688 -9.6494479 -1.9219065 10.376823 -37.403261 -2224.9688 0 871900 -2224.9688 -2224.9688 0.18515956 2.6093005 -0.25795225 -1.7958695 -2224.9688 0 872000 -2224.9688 -2224.9688 -0.52546391 -2.0366202 1.9530211 -1.4927927 -2224.9688 0 872093 -2224.9688 -2224.9688 0.29151928 0.63868801 0.16993686 0.06593296 -2224.9688 0 Loop time of 2.46375 on 1 procs for 597 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.94219158 -2224.96880882 -2224.96880882 Force two-norm initial, final = 12.2723 0.000662759 Force max component initial, final = 8.62585 0.000605561 Final line search alpha, max atom move = 1 0.000605561 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6868 | 1.6868 | 1.6868 | 0.0 | 68.46 Neigh | 0.51056 | 0.51056 | 0.51056 | 0.0 | 20.72 Comm | 0.080724 | 0.080724 | 0.080724 | 0.0 | 3.28 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.01496 | 0.01496 | 0.01496 | 0.0 | 0.61 Other | | 0.1706 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60134 ave 60134 max 60134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60134 Ave neighs/atom = 518.397 Neighbor list builds = 190 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872093 -2224.1754 -2224.1754 4368.4704 -4550.2426 6317.4253 11338.228 -2224.1754 0 872100 -2224.2019 -2224.2019 -1191.1736 -1297.5534 -1729.9299 -546.03757 -2224.2019 0 872200 -2224.2135 -2224.2135 -168.61126 174.43875 -375.02174 -305.2508 -2224.2135 0 872300 -2224.2139 -2224.2139 32.560944 34.293498 13.164209 50.225126 -2224.2139 0 872400 -2224.2139 -2224.2139 4.1467016 3.7674065 3.3295902 5.343108 -2224.2139 0 872500 -2224.2139 -2224.2139 -5.4306405 -1.1206124 -8.8641148 -6.3071942 -2224.2139 0 872600 -2224.2139 -2224.2139 0.55841438 0.11401962 1.3232531 0.23797044 -2224.2139 0 872700 -2224.2139 -2224.2139 0.10886705 0.0098375914 0.24131083 0.07545272 -2224.2139 0 872752 -2224.2139 -2224.2139 -0.077224532 -0.18593517 0.021074201 -0.066812626 -2224.2139 0 Loop time of 2.76211 on 1 procs for 659 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 = -2224.17541783 -2224.2139087 -2224.2139087 Force two-norm initial, final = 13.4762 0.000197116 Force max component initial, final = 10.7476 0.000176323 Final line search alpha, max atom move = 1 0.000176323 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0071 | 2.0071 | 2.0071 | 0.0 | 72.66 Neigh | 0.42075 | 0.42075 | 0.42075 | 0.0 | 15.23 Comm | 0.12841 | 0.12841 | 0.12841 | 0.0 | 4.65 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.03 Other | | 0.2048 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 208 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872752 -2223.4302 -2223.4302 4226.2038 -3741.218 5242.9298 11176.9 -2223.4302 0 872800 -2223.4661 -2223.4661 252.67213 394.06496 -36.564008 400.51544 -2223.4661 0 872900 -2223.4674 -2223.4674 57.015455 -57.638172 247.38111 -18.696573 -2223.4674 0 873000 -2223.4674 -2223.4674 1.8333482 0.056938974 -0.14876466 5.5918702 -2223.4674 0 873100 -2223.4674 -2223.4674 -3.7247882 -10.201553 -3.435743 2.4629317 -2223.4674 0 873200 -2223.4674 -2223.4674 0.68871587 0.81321165 0.75459813 0.49833784 -2223.4674 0 873300 -2223.4674 -2223.4674 0.0063216982 0.018896695 0.018545609 -0.01847721 -2223.4674 0 873400 -2223.4674 -2223.4674 0.00043082458 0.0037528603 -0.00019916027 -0.0022612263 -2223.4674 0 873500 -2223.4674 -2223.4674 9.2341871e-05 0.00010070916 9.8468883e-05 7.7847575e-05 -2223.4674 0 873526 -2223.4674 -2223.4674 -1.1206749e-06 -1.2680906e-06 -1.2068197e-06 -8.8711455e-07 -2223.4674 0 Loop time of 3.06404 on 1 procs for 774 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.4301552 -2223.4673833 -2223.4673833 Force two-norm initial, final = 12.6884 3.4751e-09 Force max component initial, final = 10.5971 1.20274e-09 Final line search alpha, max atom move = 1 1.20274e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1273 | 2.1273 | 2.1273 | 0.0 | 69.43 Neigh | 0.51654 | 0.51654 | 0.51654 | 0.0 | 16.86 Comm | 0.11056 | 0.11056 | 0.11056 | 0.0 | 3.61 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.03 Other | | 0.3085 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 202 Dangerous builds = 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 : 873526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873526 -2222.7921 -2222.7921 3702.9177 -2789.5057 4142.1616 9756.0972 -2222.7921 0 873600 -2222.8197 -2222.8197 67.719968 107.59014 -65.844521 161.41429 -2222.8197 0 873700 -2222.8202 -2222.8202 -3.6086758 -4.5186315 -8.1887712 1.8813754 -2222.8202 0 873800 -2222.8203 -2222.8203 15.601325 1.6327688 20.480175 24.691032 -2222.8203 0 873900 -2222.8203 -2222.8203 0.25473714 0.414419 0.24579013 0.10400229 -2222.8203 0 874000 -2222.8203 -2222.8203 0.00085359141 0.00054972237 0.0014865791 0.00052447276 -2222.8203 0 874100 -2222.8203 -2222.8203 1.1207486e-05 4.5914919e-05 -9.9240449e-06 -2.3684173e-06 -2222.8203 0 874187 -2222.8203 -2222.8203 4.3031852e-07 4.8361579e-07 4.5863013e-07 3.4870963e-07 -2222.8203 0 Loop time of 2.58719 on 1 procs for 661 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 = -2222.79207927 -2222.8202584 -2222.8202584 Force two-norm initial, final = 10.798 8.26948e-10 Force max component initial, final = 9.2521 4.58766e-10 Final line search alpha, max atom move = 1 4.58766e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6905 | 1.6905 | 1.6905 | 0.0 | 65.34 Neigh | 0.44263 | 0.44263 | 0.44263 | 0.0 | 17.11 Comm | 0.16545 | 0.16545 | 0.16545 | 0.0 | 6.39 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.03 Other | | 0.2876 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 193 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874187 -2222.3084 -2222.3084 2811.5361 -1990.6907 3012.8741 7412.4249 -2222.3084 0 874200 -2222.3217 -2222.3217 205.52491 599.13352 66.088153 -48.646935 -2222.3217 0 874300 -2222.3249 -2222.3249 -56.087181 -27.412946 -47.304595 -93.544003 -2222.3249 0 874400 -2222.325 -2222.325 0.22024599 1.8471813 6.5533547 -7.739798 -2222.325 0 874500 -2222.325 -2222.325 -10.065267 3.5091408 -24.308283 -9.3966591 -2222.325 0 874600 -2222.325 -2222.325 0.37928203 -1.6358021 0.12323105 2.6504171 -2222.325 0 874700 -2222.325 -2222.325 2.8139432 -0.08035115 3.7577501 4.7644308 -2222.325 0 874800 -2222.325 -2222.325 0.10589241 0.14947797 0.18417559 -0.015976319 -2222.325 0 874864 -2222.325 -2222.325 0.23498965 0.3001383 -0.07292884 0.47775951 -2222.325 0 Loop time of 2.78875 on 1 procs for 677 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.30840672 -2222.32496426 -2222.32496426 Force two-norm initial, final = 8.13325 0.00057457 Force max component initial, final = 7.03092 0.000453159 Final line search alpha, max atom move = 1 0.000453159 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8697 | 1.8697 | 1.8697 | 0.0 | 67.05 Neigh | 0.53574 | 0.53574 | 0.53574 | 0.0 | 19.21 Comm | 0.11573 | 0.11573 | 0.11573 | 0.0 | 4.15 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.03 Other | | 0.2665 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59883 ave 59883 max 59883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59883 Ave neighs/atom = 516.233 Neighbor list builds = 238 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874864 -2222.0041 -2222.0041 1797.0757 -1192.0818 1862.8356 4720.4732 -2222.0041 0 874900 -2222.0105 -2222.0105 -476.53455 -771.28834 -247.17882 -411.13647 -2222.0105 0 875000 -2222.011 -2222.011 -28.843253 -10.007334 -37.639083 -38.883342 -2222.011 0 875100 -2222.011 -2222.011 3.377217 4.8945559 4.887652 0.34944316 -2222.011 0 875200 -2222.011 -2222.011 -2.2232565 -3.804429 -4.0217687 1.1564283 -2222.011 0 875300 -2222.011 -2222.011 0.68917358 -2.3280686 2.9607734 1.4348159 -2222.011 0 875400 -2222.011 -2222.011 -0.039594081 -0.054914948 0.12283701 -0.1867043 -2222.011 0 875410 -2222.011 -2222.011 0.032935154 0.046544744 0.11396424 -0.061703526 -2222.011 0 Loop time of 2.20011 on 1 procs for 546 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 = -2222.00412319 -2222.01100104 -2222.01100104 Force two-norm initial, final = 5.14671 0.000140898 Force max component initial, final = 4.47822 0.000108125 Final line search alpha, max atom move = 1 0.000108125 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6014 | 1.6014 | 1.6014 | 0.0 | 72.79 Neigh | 0.35293 | 0.35293 | 0.35293 | 0.0 | 16.04 Comm | 0.10967 | 0.10967 | 0.10967 | 0.0 | 4.98 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.03 Other | | 0.1353 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59875 ave 59875 max 59875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59875 Ave neighs/atom = 516.164 Neighbor list builds = 170 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875410 -2221.8902 -2221.8902 652.15295 -480.52622 660.18414 1776.8009 -2221.8902 0 875500 -2221.8914 -2221.8914 31.177607 26.675482 -11.937304 78.794643 -2221.8914 0 875600 -2221.8914 -2221.8914 14.915529 11.214772 -2.1431618 35.674976 -2221.8914 0 875700 -2221.8914 -2221.8914 1.2895918 -0.68123245 5.2340123 -0.68400444 -2221.8914 0 875800 -2221.8914 -2221.8914 4.6719121 0.18256554 3.7537937 10.079377 -2221.8914 0 875900 -2221.8914 -2221.8914 -0.34499672 -0.50103469 -0.59500778 0.061052319 -2221.8914 0 876000 -2221.8914 -2221.8914 -1.3677611 -0.23611864 -2.0672001 -1.7999645 -2221.8914 0 876100 -2221.8914 -2221.8914 -0.23816237 -0.12343848 -0.4408232 -0.15022542 -2221.8914 0 876200 -2221.8914 -2221.8914 -0.0032808734 -0.0030635906 -0.0014563097 -0.00532272 -2221.8914 0 876300 -2221.8914 -2221.8914 0.0028506198 0.0029466693 0.0024550895 0.0031501006 -2221.8914 0 876400 -2221.8914 -2221.8914 9.100024e-08 3.4482607e-07 -5.2297337e-07 4.5114802e-07 -2221.8914 0 876478 -2221.8914 -2221.8914 -1.7481516e-07 -1.476138e-07 -1.152039e-07 -2.616278e-07 -2221.8914 0 Loop time of 3.84895 on 1 procs for 1068 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.8902403 -2221.8914315 -2221.8914315 Force two-norm initial, final = 1.94761 3.76616e-10 Force max component initial, final = 1.68579 2.48225e-10 Final line search alpha, max atom move = 1 2.48225e-10 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9546 | 2.9546 | 2.9546 | 0.0 | 76.76 Neigh | 0.30639 | 0.30639 | 0.30639 | 0.0 | 7.96 Comm | 0.085924 | 0.085924 | 0.085924 | 0.0 | 2.23 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0013874 | 0.0013874 | 0.0013874 | 0.0 | 0.04 Other | | 0.5004 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59839 ave 59839 max 59839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59839 Ave neighs/atom = 515.853 Neighbor list builds = 142 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876478 -2221.9694 -2221.9694 -456.95477 204.19147 -427.85015 -1147.2056 -2221.9694 0 876500 -2221.9699 -2221.9699 81.311814 158.11216 173.16562 -87.342337 -2221.9699 0 876600 -2221.97 -2221.97 -9.3577918 -13.012689 -13.294118 -1.7665687 -2221.97 0 876700 -2221.97 -2221.97 4.333712 10.55508 4.8647521 -2.4186962 -2221.97 0 876800 -2221.97 -2221.97 -0.055759243 3.9064062 -12.659224 8.5855402 -2221.97 0 876900 -2221.97 -2221.97 -0.23225838 -0.063792946 -0.31579131 -0.31719087 -2221.97 0 877000 -2221.97 -2221.97 0.0077386905 0.032778616 0.0016998722 -0.011262417 -2221.97 0 877100 -2221.97 -2221.97 0.0081910658 0.0069003579 0.022349246 -0.004676406 -2221.97 0 877200 -2221.97 -2221.97 0.0039718567 0.007040759 0.0069030613 -0.0020282502 -2221.97 0 877300 -2221.97 -2221.97 3.8558998e-07 -7.147388e-07 -3.3489099e-07 2.2063997e-06 -2221.97 0 877318 -2221.97 -2221.97 -8.2655308e-08 -2.1052101e-07 7.0141373e-07 -7.3885865e-07 -2221.97 0 Loop time of 2.98326 on 1 procs for 840 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 = -2221.96944156 -2221.97002536 -2221.97002536 Force two-norm initial, final = 1.24472 9.98577e-10 Force max component initial, final = 1.08848 7.0104e-10 Final line search alpha, max atom move = 1 7.0104e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3375 | 2.3375 | 2.3375 | 0.0 | 78.35 Neigh | 0.28492 | 0.28492 | 0.28492 | 0.0 | 9.55 Comm | 0.070421 | 0.070421 | 0.070421 | 0.0 | 2.36 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.03 Other | | 0.2892 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 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 : 877318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877318 -2222.2393 -2222.2393 -1458.4198 1003.4377 -1471.4622 -3907.235 -2222.2393 0 877400 -2222.2441 -2222.2441 -76.057036 -94.374983 39.273577 -173.0697 -2222.2441 0 877500 -2222.2442 -2222.2442 -0.52575031 23.032055 -18.817299 -5.7920073 -2222.2442 0 877600 -2222.2442 -2222.2442 -2.1099615 -4.8012715 -0.50590738 -1.0227058 -2222.2442 0 877700 -2222.2442 -2222.2442 -0.59068771 -0.24071652 -0.48301089 -1.0483357 -2222.2442 0 877800 -2222.2442 -2222.2442 0.22539494 0.69802607 0.057948175 -0.079789426 -2222.2442 0 877900 -2222.2442 -2222.2442 -0.14477751 -0.094848564 -0.063968519 -0.27551544 -2222.2442 0 877992 -2222.2442 -2222.2442 0.00024820387 0.00068807657 -0.00024595908 0.00030249412 -2222.2442 0 Loop time of 2.68322 on 1 procs for 674 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 = -2222.23927093 -2222.24420166 -2222.24420166 Force two-norm initial, final = 4.23971 1.17974e-06 Force max component initial, final = 3.70714 6.52765e-07 Final line search alpha, max atom move = 1 6.52765e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.894 | 1.894 | 1.894 | 0.0 | 70.59 Neigh | 0.43469 | 0.43469 | 0.43469 | 0.0 | 16.20 Comm | 0.12331 | 0.12331 | 0.12331 | 0.0 | 4.60 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.03 Other | | 0.2303 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59767 ave 59767 max 59767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59767 Ave neighs/atom = 515.233 Neighbor list builds = 174 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877992 -2222.6908 -2222.6908 -2392.5194 1758.5131 -2504.3131 -6431.7583 -2222.6908 0 878000 -2222.6999 -2222.6999 287.41935 473.12989 431.65189 -42.523721 -2222.6999 0 878100 -2222.7041 -2222.7041 19.157542 3.5954797 42.659588 11.217557 -2222.7041 0 878200 -2222.7041 -2222.7041 1.1924754 1.4486276 1.2784595 0.85033903 -2222.7041 0 878300 -2222.7041 -2222.7041 -0.16446886 4.7091375 -6.2946159 1.0920718 -2222.7041 0 878400 -2222.7041 -2222.7041 -0.23545686 -0.28458117 -0.36155376 -0.060235656 -2222.7041 0 878500 -2222.7041 -2222.7041 -0.15225759 -0.17650307 -0.45498563 0.17471593 -2222.7041 0 878600 -2222.7041 -2222.7041 -0.031392916 -0.01871887 0.010025814 -0.085485691 -2222.7041 0 878700 -2222.7041 -2222.7041 1.1744854e-05 -0.0006640657 -0.00047368033 0.0011729806 -2222.7041 0 878800 -2222.7041 -2222.7041 1.2189366e-07 5.6567475e-06 -5.759498e-06 4.6843139e-07 -2222.7041 0 878860 -2222.7041 -2222.7041 2.3726097e-07 7.3138662e-07 4.9735053e-08 -6.9338765e-08 -2222.7041 0 Loop time of 3.19105 on 1 procs for 868 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.69077387 -2222.7041284 -2222.7041284 Force two-norm initial, final = 7.02565 7.03431e-10 Force max component initial, final = 6.10185 6.93737e-10 Final line search alpha, max atom move = 1 6.93737e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4413 | 2.4413 | 2.4413 | 0.0 | 76.50 Neigh | 0.35149 | 0.35149 | 0.35149 | 0.0 | 11.01 Comm | 0.13313 | 0.13313 | 0.13313 | 0.0 | 4.17 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.03 Other | | 0.2638 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59783 ave 59783 max 59783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59783 Ave neighs/atom = 515.371 Neighbor list builds = 162 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878860 -2223.3012 -2223.3012 -3209.0652 2446.326 -3519.3732 -8554.1483 -2223.3012 0 878900 -2223.324 -2223.324 -19.487742 -229.07887 239.5994 -68.983754 -2223.324 0 879000 -2223.3251 -2223.3251 5.8980541 92.155041 -6.6985182 -67.76236 -2223.3251 0 879100 -2223.3251 -2223.3251 5.2414787 9.1121002 4.1374703 2.4748657 -2223.3251 0 879200 -2223.3251 -2223.3251 -6.4834128 -2.6350001 -14.065247 -2.7499913 -2223.3251 0 879300 -2223.3251 -2223.3251 -3.3974303 0.88916479 -3.7536104 -7.3278452 -2223.3251 0 879400 -2223.3251 -2223.3251 1.3037425 1.4016388 2.1435049 0.3660839 -2223.3251 0 879441 -2223.3251 -2223.3251 0.11483351 -0.0099093906 0.12705457 0.22735535 -2223.3251 0 Loop time of 2.35176 on 1 procs for 581 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.3011549 -2223.32514814 -2223.32514814 Force two-norm initial, final = 9.43114 0.000385057 Force max component initial, final = 8.11422 0.00021567 Final line search alpha, max atom move = 1 0.00021567 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6223 | 1.6223 | 1.6223 | 0.0 | 68.98 Neigh | 0.5079 | 0.5079 | 0.5079 | 0.0 | 21.60 Comm | 0.069388 | 0.069388 | 0.069388 | 0.0 | 2.95 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.03 Other | | 0.1513 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59791 ave 59791 max 59791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59791 Ave neighs/atom = 515.44 Neighbor list builds = 207 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 : 879441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879441 -2224.0278 -2224.0278 -3817.6988 3179.6756 -4483.1564 -10149.616 -2224.0278 0 879500 -2224.0606 -2224.0606 42.072759 -106.22024 218.73315 13.705368 -2224.0606 0 879600 -2224.0614 -2224.0614 44.504189 82.968263 24.826878 25.717426 -2224.0614 0 879700 -2224.0614 -2224.0614 -20.795238 -28.309703 -16.847538 -17.228473 -2224.0614 0 879800 -2224.0614 -2224.0614 -5.2207742 -16.368673 -6.3174327 7.0237827 -2224.0614 0 879900 -2224.0614 -2224.0614 -11.449464 -18.99881 -3.2932358 -12.056348 -2224.0614 0 880000 -2224.0614 -2224.0614 -0.12071211 0.12438514 -0.34412451 -0.14239696 -2224.0614 0 880021 -2224.0614 -2224.0614 0.015634806 -0.024808445 0.079625323 -0.0079124616 -2224.0614 0 Loop time of 2.45405 on 1 procs for 580 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.02777015 -2224.06141112 -2224.06141112 Force two-norm initial, final = 11.3539 0.000219988 Force max component initial, final = 9.62582 7.55048e-05 Final line search alpha, max atom move = 1 7.55048e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7343 | 1.7343 | 1.7343 | 0.0 | 70.67 Neigh | 0.44373 | 0.44373 | 0.44373 | 0.0 | 18.08 Comm | 0.06144 | 0.06144 | 0.06144 | 0.0 | 2.50 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.03 Other | | 0.2137 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 228 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880021 -2224.7944 -2224.7944 -3882.7328 4045.2297 -5374.9671 -10318.461 -2224.7944 0 880100 -2224.8304 -2224.8304 -1.270683 99.771016 -175.64423 72.06116 -2224.8304 0 880200 -2224.8309 -2224.8309 -20.585842 -4.8303607 -64.971201 8.0440342 -2224.8309 0 880300 -2224.8309 -2224.8309 -0.23084004 -25.428312 -23.428507 48.164298 -2224.8309 0 880400 -2224.8309 -2224.8309 -13.296115 -30.938164 -9.5614009 0.61122125 -2224.8309 0 880500 -2224.8309 -2224.8309 0.29114104 0.60134354 -0.041986751 0.31406634 -2224.8309 0 880600 -2224.8309 -2224.8309 0.047711982 0.20969854 -0.19401807 0.12745547 -2224.8309 0 880700 -2224.8309 -2224.8309 0.015850975 0.026260552 0.0023554941 0.018936878 -2224.8309 0 880800 -2224.8309 -2224.8309 -4.7538623e-05 -0.00019700854 -0.00013685986 0.00019125252 -2224.8309 0 880882 -2224.8309 -2224.8309 -1.8801281e-05 -2.3328551e-05 -1.9777457e-05 -1.3297834e-05 -2224.8309 0 Loop time of 3.26758 on 1 procs for 861 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.79444244 -2224.83094771 -2224.83094771 Force two-norm initial, final = 12.0933 3.16474e-08 Force max component initial, final = 9.78377 2.21109e-08 Final line search alpha, max atom move = 1 2.21109e-08 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2673 | 2.2673 | 2.2673 | 0.0 | 69.39 Neigh | 0.59277 | 0.59277 | 0.59277 | 0.0 | 18.14 Comm | 0.16237 | 0.16237 | 0.16237 | 0.0 | 4.97 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.024483 | 0.024483 | 0.024483 | 0.0 | 0.75 Other | | 0.2204 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 244 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880882 -2225.4756 -2225.4756 -3430.7189 4898.0883 -6095.2227 -9095.0223 -2225.4756 0 880900 -2225.5009 -2225.5009 -290.70075 -318.8259 -317.06025 -236.2161 -2225.5009 0 881000 -2225.5041 -2225.5041 -101.50676 -192.96472 -38.086337 -73.469226 -2225.5041 0 881100 -2225.5044 -2225.5044 -4.5958852 4.2839578 -15.86413 -2.2074834 -2225.5044 0 881200 -2225.5044 -2225.5044 -10.483451 -31.576203 -7.185474 7.3113242 -2225.5044 0 881300 -2225.5044 -2225.5044 4.0733126 0.10928775 5.3004807 6.8101695 -2225.5044 0 881400 -2225.5044 -2225.5044 -0.070243087 -0.063367205 -0.091953507 -0.055408549 -2225.5044 0 881500 -2225.5044 -2225.5044 6.0829567e-05 -0.00014574411 -0.00051506205 0.00084329486 -2225.5044 0 881600 -2225.5044 -2225.5044 -6.4705945e-05 -7.2620494e-05 -3.7509934e-05 -8.3987408e-05 -2225.5044 0 881618 -2225.5044 -2225.5044 3.3709638e-07 -2.3530394e-07 4.2811728e-08 1.2037813e-06 -2225.5044 0 Loop time of 2.8196 on 1 procs for 736 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.47562782 -2225.5043748 -2225.5043748 Force two-norm initial, final = 11.7016 3.16186e-09 Force max component initial, final = 8.62179 1.14121e-09 Final line search alpha, max atom move = 1 1.14121e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0411 | 2.0411 | 2.0411 | 0.0 | 72.39 Neigh | 0.40861 | 0.40861 | 0.40861 | 0.0 | 14.49 Comm | 0.13068 | 0.13068 | 0.13068 | 0.0 | 4.63 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.03 Other | | 0.2381 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 204 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881618 -2225.889 -2225.889 -2001.8549 5819.7413 -6475.6631 -5349.6429 -2225.889 0 881700 -2225.9005 -2225.9005 23.110631 19.524307 -254.98243 304.79002 -2225.9005 0 881800 -2225.9008 -2225.9008 54.021097 63.293903 -25.98352 124.75291 -2225.9008 0 881900 -2225.9008 -2225.9008 13.380661 7.8609515 21.173729 11.107301 -2225.9008 0 882000 -2225.9008 -2225.9008 -4.7967114 -8.0606151 -6.2139402 -0.11557888 -2225.9008 0 882100 -2225.9008 -2225.9008 -1.9996141 -2.7706275 -8.1578176 4.9296028 -2225.9008 0 882200 -2225.9008 -2225.9008 -0.44509372 -0.4545531 -0.18191957 -0.69880847 -2225.9008 0 882219 -2225.9008 -2225.9008 -0.0049581 0.011348314 -0.052051605 0.025828991 -2225.9008 0 Loop time of 2.49053 on 1 procs for 601 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.88904322 -2225.90080512 -2225.90080512 Force two-norm initial, final = 9.83388 8.59472e-05 Force max component initial, final = 6.13755 4.93399e-05 Final line search alpha, max atom move = 1 4.93399e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6575 | 1.6575 | 1.6575 | 0.0 | 66.55 Neigh | 0.50533 | 0.50533 | 0.50533 | 0.0 | 20.29 Comm | 0.14077 | 0.14077 | 0.14077 | 0.0 | 5.65 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.03 Other | | 0.1859 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59814 ave 59814 max 59814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59814 Ave neighs/atom = 515.638 Neighbor list builds = 240 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 : 882219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882219 -2225.8227 -2225.8227 410.64484 6534.4402 -6361.2843 1058.7787 -2225.8227 0 882300 -2225.8261 -2225.8261 -37.932478 -12.497235 -69.242102 -32.058097 -2225.8261 0 882400 -2225.8262 -2225.8262 43.809676 47.776108 -1.5112305 85.164152 -2225.8262 0 882500 -2225.8262 -2225.8262 14.047098 2.8510086 25.253189 14.037095 -2225.8262 0 882600 -2225.8262 -2225.8262 2.000157 1.8224744 1.1772483 3.0007482 -2225.8262 0 882700 -2225.8263 -2225.8263 -0.49724217 -1.5941638 0.12792776 -0.025490464 -2225.8263 0 882776 -2225.8263 -2225.8263 -0.11367216 -0.80845234 -0.02366506 0.49110092 -2225.8263 0 Loop time of 2.41473 on 1 procs for 557 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 = -2225.82273839 -2225.82625018 -2225.82625018 Force two-norm initial, final = 8.73304 0.000903582 Force max component initial, final = 6.19258 0.000765973 Final line search alpha, max atom move = 1 0.000765973 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.497 | 1.497 | 1.497 | 0.0 | 61.99 Neigh | 0.60784 | 0.60784 | 0.60784 | 0.0 | 25.17 Comm | 0.088425 | 0.088425 | 0.088425 | 0.0 | 3.66 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.03 Other | | 0.2207 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 252 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882776 -2225.1237 -2225.1237 3631.485 6780.4334 -5662.2536 9776.2752 -2225.1237 0 882800 -2225.1536 -2225.1536 -1290.0154 -107.64663 -1834.5535 -1927.846 -2225.1536 0 882900 -2225.1563 -2225.1563 20.491912 9.7456766 36.482541 15.247519 -2225.1563 0 883000 -2225.1564 -2225.1564 31.43613 34.898629 52.19715 7.2126115 -2225.1564 0 883100 -2225.1564 -2225.1564 2.2020902 11.038905 -11.427092 6.994458 -2225.1564 0 883200 -2225.1564 -2225.1564 0.51080046 0.24249594 1.2201713 0.069734176 -2225.1564 0 883300 -2225.1564 -2225.1564 0.20071518 0.19427236 0.18418905 0.22368414 -2225.1564 0 883400 -2225.1564 -2225.1564 0.084521078 0.074165154 0.226414 -0.047015925 -2225.1564 0 883500 -2225.1564 -2225.1564 -7.1101991e-05 -5.5964874e-05 -0.001001353 0.00084401185 -2225.1564 0 883600 -2225.1564 -2225.1564 -1.7306155e-06 -4.9490816e-06 -3.7529926e-06 3.5102277e-06 -2225.1564 0 883605 -2225.1564 -2225.1564 1.7969857e-07 2.9548272e-07 1.3050807e-07 1.1310492e-07 -2225.1564 0 Loop time of 2.78844 on 1 procs for 829 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 = -2225.12371403 -2225.15637086 -2225.15637086 Force two-norm initial, final = 12.8735 8.16025e-10 Force max component initial, final = 9.265 2.80029e-10 Final line search alpha, max atom move = 1 2.80029e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0817 | 2.0817 | 2.0817 | 0.0 | 74.65 Neigh | 0.35666 | 0.35666 | 0.35666 | 0.0 | 12.79 Comm | 0.063317 | 0.063317 | 0.063317 | 0.0 | 2.27 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.04 Other | | 0.2856 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 204 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883605 -2223.8056 -2223.8056 7016.2144 6333.6717 -4497.3729 19212.344 -2223.8056 0 883700 -2223.9129 -2223.9129 -542.48631 -704.92626 -290.79572 -631.73695 -2223.9129 0 883800 -2223.9138 -2223.9138 -16.520588 3.1750003 -33.149764 -19.587001 -2223.9138 0 883900 -2223.9138 -2223.9138 13.640762 12.425573 15.163308 13.333404 -2223.9138 0 884000 -2223.9138 -2223.9138 4.2610059 1.5887607 4.7311434 6.4631137 -2223.9138 0 884100 -2223.9138 -2223.9138 -0.86561597 -0.66611575 0.29839101 -2.2291232 -2223.9138 0 884200 -2223.9138 -2223.9138 0.37101198 0.090623488 0.3724628 0.64994966 -2223.9138 0 884222 -2223.9138 -2223.9138 -0.17085978 -0.54995588 -0.27933135 0.31670789 -2223.9138 0 Loop time of 2.35527 on 1 procs for 617 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 = -2223.80563826 -2223.91383168 -2223.91383168 Force two-norm initial, final = 20.5166 0.000751689 Force max component initial, final = 18.211 0.000521439 Final line search alpha, max atom move = 1 0.000521439 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5633 | 1.5633 | 1.5633 | 0.0 | 66.37 Neigh | 0.51633 | 0.51633 | 0.51633 | 0.0 | 21.92 Comm | 0.075226 | 0.075226 | 0.075226 | 0.0 | 3.19 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.03 Other | | 0.1996 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 231 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884222 -2222.0623 -2222.0623 9626.194 5145.3439 -3212.0664 26945.305 -2222.0623 0 884300 -2222.2578 -2222.2578 81.769627 604.19713 1184.8304 -1543.7186 -2222.2578 0 884400 -2222.2599 -2222.2599 9.2841917 14.470749 -17.686863 31.068689 -2222.2599 0 884500 -2222.26 -2222.26 88.011559 298.33494 15.845284 -50.145549 -2222.26 0 884600 -2222.26 -2222.26 0.42553311 -24.949944 20.425321 5.8012218 -2222.26 0 884700 -2222.26 -2222.26 1.1428038 1.7610926 0.85841648 0.80890225 -2222.26 0 884800 -2222.26 -2222.26 0.062333479 -0.24481411 0.0053912269 0.42642332 -2222.26 0 884900 -2222.26 -2222.26 0.25912949 0.21494258 0.21861055 0.34383533 -2222.26 0 885000 -2222.26 -2222.26 -0.012000793 -0.050781035 -0.052819837 0.067598494 -2222.26 0 885100 -2222.26 -2222.26 -0.077071517 -0.049933253 -0.079486595 -0.1017947 -2222.26 0 885200 -2222.26 -2222.26 -0.0026386349 -0.0051263478 -0.0053784837 0.0025889269 -2222.26 0 885300 -2222.26 -2222.26 -3.4290038e-05 4.6741474e-05 5.8802088e-07 -0.00015019961 -2222.26 0 885400 -2222.26 -2222.26 7.6028793e-07 3.6257034e-07 1.4872935e-06 4.3099993e-07 -2222.26 0 885500 -2222.26 -2222.26 -1.1956694e-07 5.5688689e-08 -1.8682191e-07 -2.2756761e-07 -2222.26 0 885547 -2222.26 -2222.26 6.5254623e-08 1.4480833e-07 3.4017971e-08 1.6937567e-08 -2222.26 0 Loop time of 4.3998 on 1 procs for 1325 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 = -2222.0623337 -2222.25999511 -2222.25999511 Force two-norm initial, final = 27.4342 1.67582e-10 Force max component initial, final = 25.55 1.37383e-10 Final line search alpha, max atom move = 1 1.37383e-10 Iterations, force evaluations = 1325 2650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4333 | 3.4333 | 3.4333 | 0.0 | 78.03 Neigh | 0.50743 | 0.50743 | 0.50743 | 0.0 | 11.53 Comm | 0.10986 | 0.10986 | 0.10986 | 0.0 | 2.50 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.01 Modify | 0.0014274 | 0.0014274 | 0.0014274 | 0.0 | 0.03 Other | | 0.3475 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 282 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885547 -2220.1493 -2220.1493 11045.687 3578.435 -2070.3715 31628.998 -2220.1493 0 885600 -2220.3998 -2220.3998 -2438.7719 -4747.8493 1802.6705 -4371.1368 -2220.3998 0 885700 -2220.4076 -2220.4076 110.62799 240.32275 -16.47313 108.03435 -2220.4076 0 885800 -2220.4077 -2220.4077 29.781562 27.467459 -2.0912611 63.968488 -2220.4077 0 885900 -2220.4077 -2220.4077 3.681381 15.487728 -12.36806 7.9244757 -2220.4077 0 886000 -2220.4077 -2220.4077 -0.084866321 1.5503587 -1.6109918 -0.19396586 -2220.4077 0 886100 -2220.4077 -2220.4077 -0.33892392 -0.44929655 -0.56026223 -0.0072129896 -2220.4077 0 886195 -2220.4077 -2220.4077 -0.17568932 -0.30691258 -0.26274988 0.042594493 -2220.4077 0 Loop time of 2.42077 on 1 procs for 648 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 = -2220.14925496 -2220.40772283 -2220.40772283 Force two-norm initial, final = 31.698 0.000405789 Force max component initial, final = 30.0062 0.000291366 Final line search alpha, max atom move = 1 0.000291366 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6936 | 1.6936 | 1.6936 | 0.0 | 69.96 Neigh | 0.51195 | 0.51195 | 0.51195 | 0.0 | 21.15 Comm | 0.066676 | 0.066676 | 0.066676 | 0.0 | 2.75 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.03 Other | | 0.1476 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59739 ave 59739 max 59739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59739 Ave neighs/atom = 514.991 Neighbor list builds = 244 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886195 -2218.2642 -2218.2642 11331.361 1996.8187 -1183.2579 33180.522 -2218.2642 0 886200 -2218.4431 -2218.4431 -17470.749 -13988.338 -15940.114 -22483.796 -2218.4431 0 886300 -2218.538 -2218.538 55.242967 74.263268 -168.12711 259.59274 -2218.538 0 886400 -2218.5384 -2218.5384 -60.022011 41.481742 -189.06849 -32.479284 -2218.5384 0 886500 -2218.5385 -2218.5385 8.9350335 2.5073962 13.020555 11.277149 -2218.5385 0 886600 -2218.5385 -2218.5385 -9.7613788 -24.864041 -2.7421282 -1.6779673 -2218.5385 0 886700 -2218.5385 -2218.5385 10.639626 14.470991 4.3454169 13.102472 -2218.5385 0 886800 -2218.5385 -2218.5385 -0.39101319 -0.26321318 0.78639265 -1.696219 -2218.5385 0 886900 -2218.5385 -2218.5385 -6.7181109e-05 0.00026229027 -0.00082580063 0.00036196703 -2218.5385 0 886955 -2218.5385 -2218.5385 -1.3934978e-05 -3.8258365e-05 0.00010517615 -0.00010872271 -2218.5385 0 Loop time of 2.79365 on 1 procs for 760 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 = -2218.2642026 -2218.53850594 -2218.53850594 Force two-norm initial, final = 33.0395 4.87846e-07 Force max component initial, final = 31.4968 1.08408e-07 Final line search alpha, max atom move = 1 1.08408e-07 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8555 | 1.8555 | 1.8555 | 0.0 | 66.42 Neigh | 0.54269 | 0.54269 | 0.54269 | 0.0 | 19.43 Comm | 0.080288 | 0.080288 | 0.080288 | 0.0 | 2.87 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.03 Other | | 0.3141 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 277 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886955 -2216.5159 -2216.5159 10831.696 782.19272 -652.99541 32365.889 -2216.5159 0 887000 -2216.7608 -2216.7608 -208.61215 728.98307 -3204.1062 1849.2867 -2216.7608 0 887100 -2216.7716 -2216.7716 -86.624066 68.224984 -166.57554 -161.52164 -2216.7716 0 887200 -2216.7718 -2216.7718 -0.72475171 -16.89241 23.333687 -8.6155313 -2216.7718 0 887300 -2216.7718 -2216.7718 14.337955 10.292686 19.240908 13.480272 -2216.7718 0 887400 -2216.7718 -2216.7718 -1.8485342 2.7525243 -1.0005874 -7.2975395 -2216.7718 0 887500 -2216.7718 -2216.7718 21.716127 28.085734 31.620263 5.4423821 -2216.7718 0 887600 -2216.7718 -2216.7718 0.064983006 0.23620065 0.054399112 -0.095650741 -2216.7718 0 887700 -2216.7718 -2216.7718 -0.0094450233 -0.012406259 -0.0088321971 -0.0070966135 -2216.7718 0 887800 -2216.7718 -2216.7718 -0.0040819794 -0.0021149604 -0.0058841031 -0.0042468747 -2216.7718 0 887900 -2216.7718 -2216.7718 -0.00021431938 -0.00027145217 4.8791278e-05 -0.00042029724 -2216.7718 0 888000 -2216.7718 -2216.7718 -1.449345e-06 -1.6010069e-06 -1.1497737e-05 8.7507088e-06 -2216.7718 0 888100 -2216.7718 -2216.7718 5.7864526e-07 3.1402679e-07 7.5053946e-07 6.7136954e-07 -2216.7718 0 888152 -2216.7718 -2216.7718 -4.3242804e-08 1.8443802e-08 -4.3468708e-08 -1.0470351e-07 -2216.7718 0 Loop time of 4.15197 on 1 procs for 1197 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 = -2216.51586084 -2216.77182178 -2216.77182178 Force two-norm initial, final = 32.1432 1.22727e-10 Force max component initial, final = 30.7428 9.94475e-11 Final line search alpha, max atom move = 1 9.94475e-11 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0047 | 3.0047 | 3.0047 | 0.0 | 72.37 Neigh | 0.56603 | 0.56603 | 0.56603 | 0.0 | 13.63 Comm | 0.18755 | 0.18755 | 0.18755 | 0.0 | 4.52 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0013335 | 0.0013335 | 0.0013335 | 0.0 | 0.03 Other | | 0.3921 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59768 ave 59768 max 59768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59768 Ave neighs/atom = 515.241 Neighbor list builds = 277 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888152 -2214.9531 -2214.9531 9818.7593 -178.66802 -308.77723 29943.723 -2214.9531 0 888200 -2215.1631 -2215.1631 302.19213 -57.894638 796.99313 167.4779 -2215.1631 0 888300 -2215.1713 -2215.1713 -25.15181 -90.098302 1.8925637 12.750309 -2215.1713 0 888400 -2215.1715 -2215.1715 20.264829 63.433755 -12.211462 9.5721945 -2215.1715 0 888500 -2215.1716 -2215.1716 -2.1061564 -1.7667466 -2.7862519 -1.7654708 -2215.1716 0 888600 -2215.1716 -2215.1716 -1.8742174 5.2308152 -3.2458846 -7.6075828 -2215.1716 0 888670 -2215.1716 -2215.1716 -0.032471798 0.18970294 -0.065943116 -0.22117522 -2215.1716 0 Loop time of 1.97778 on 1 procs for 518 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.95309455 -2215.17156647 -2215.17156647 Force two-norm initial, final = 29.7108 0.000450429 Force max component initial, final = 28.4601 0.00021021 Final line search alpha, max atom move = 1 0.00021021 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2249 | 1.2249 | 1.2249 | 0.0 | 61.93 Neigh | 0.52643 | 0.52643 | 0.52643 | 0.0 | 26.62 Comm | 0.072981 | 0.072981 | 0.072981 | 0.0 | 3.69 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.016708 | 0.016708 | 0.016708 | 0.0 | 0.84 Other | | 0.1367 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59768 ave 59768 max 59768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59768 Ave neighs/atom = 515.241 Neighbor list builds = 233 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888670 -2213.5912 -2213.5912 8697.2696 -673.81139 -105.32709 26870.947 -2213.5912 0 888700 -2213.7539 -2213.7539 803.26414 1345.3262 229.06011 835.40607 -2213.7539 0 888800 -2213.7661 -2213.7661 -117.23328 -275.77953 -89.427627 13.507328 -2213.7661 0 888900 -2213.7665 -2213.7665 68.523356 50.398799 74.38196 80.789308 -2213.7665 0 889000 -2213.7665 -2213.7665 -1.4455793 -3.2954864 -2.9924991 1.9512477 -2213.7665 0 889100 -2213.7665 -2213.7665 -0.53319433 0.17935515 -4.0829506 2.3040124 -2213.7665 0 889200 -2213.7665 -2213.7665 -0.56465175 -1.0497678 0.42327601 -1.0674634 -2213.7665 0 889300 -2213.7665 -2213.7665 1.5323812 2.7447422 1.0693741 0.78302746 -2213.7665 0 889400 -2213.7665 -2213.7665 0.2275644 0.77944395 0.7252818 -0.82203255 -2213.7665 0 889500 -2213.7665 -2213.7665 -0.073417926 -0.13912604 -0.023447411 -0.057680331 -2213.7665 0 889590 -2213.7665 -2213.7665 -0.050849798 0.011921858 -0.066076629 -0.098394624 -2213.7665 0 Loop time of 3.23355 on 1 procs for 920 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 = -2213.59119957 -2213.76649319 -2213.76649319 Force two-norm initial, final = 26.6475 0.000115174 Force max component initial, final = 25.555 9.35744e-05 Final line search alpha, max atom move = 1 9.35744e-05 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2876 | 2.2876 | 2.2876 | 0.0 | 70.75 Neigh | 0.51093 | 0.51093 | 0.51093 | 0.0 | 15.80 Comm | 0.12605 | 0.12605 | 0.12605 | 0.0 | 3.90 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.03 Other | | 0.3077 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59764 ave 59764 max 59764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59764 Ave neighs/atom = 515.207 Neighbor list builds = 226 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889590 -2213.7109 -2213.7109 309.3112 68.842271 -112.06588 971.15721 -2213.7109 0 889600 -2213.7111 -2213.7111 248.74753 66.168681 481.94977 198.12414 -2213.7111 0 889700 -2213.7112 -2213.7112 11.169179 1.4821296 37.573209 -5.547802 -2213.7112 0 889800 -2213.7112 -2213.7112 0.95933833 2.986934 0.34567041 -0.45458946 -2213.7112 0 889900 -2213.7112 -2213.7112 -0.63161302 -1.6331889 -0.91125604 0.64960589 -2213.7112 0 890000 -2213.7112 -2213.7112 -0.0074757571 -0.042142032 0.025150778 -0.005436017 -2213.7112 0 890075 -2213.7112 -2213.7112 7.4740962e-06 7.864859e-05 -3.4351274e-05 -2.1875027e-05 -2213.7112 0 Loop time of 1.57621 on 1 procs for 485 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 = -2213.71090881 -2213.71116975 -2213.71116975 Force two-norm initial, final = 0.970419 2.80364e-07 Force max component initial, final = 0.924108 7.48399e-08 Final line search alpha, max atom move = 1 7.48399e-08 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1505 | 1.1505 | 1.1505 | 0.0 | 72.99 Neigh | 0.12976 | 0.12976 | 0.12976 | 0.0 | 8.23 Comm | 0.090338 | 0.090338 | 0.090338 | 0.0 | 5.73 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.03 Other | | 0.205 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59768 ave 59768 max 59768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59768 Ave neighs/atom = 515.241 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 : 890075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890075 -2212.3732 -2212.3732 7499.3706 -997.39148 2.6668564 23492.836 -2212.3732 0 890100 -2212.4939 -2212.4939 -295.43182 -56.898232 -208.52242 -620.87481 -2212.4939 0 890200 -2212.507 -2212.507 102.71963 381.90717 -49.144672 -24.603602 -2212.507 0 890300 -2212.5072 -2212.5072 -51.69356 -27.127102 -80.433497 -47.52008 -2212.5072 0 890400 -2212.5072 -2212.5072 -15.273507 -33.984387 -12.03441 0.1982766 -2212.5072 0 890500 -2212.5072 -2212.5072 -0.057404198 0.078448504 0.32265043 -0.57331153 -2212.5072 0 890600 -2212.5072 -2212.5072 1.009955 0.71609799 0.28437151 2.0293954 -2212.5072 0 890700 -2212.5072 -2212.5072 1.5470972 0.27782658 2.3415575 2.0219075 -2212.5072 0 890800 -2212.5072 -2212.5072 0.077164208 0.15089573 0.17463213 -0.094035238 -2212.5072 0 890900 -2212.5072 -2212.5072 -0.29221029 -0.27185036 -0.31722271 -0.28755781 -2212.5072 0 891000 -2212.5072 -2212.5072 0.015551545 -0.0080433598 0.065446972 -0.010748978 -2212.5072 0 891100 -2212.5072 -2212.5072 -0.001186379 0.017166108 -0.015828589 -0.0048966564 -2212.5072 0 891196 -2212.5072 -2212.5072 0.0006147104 -0.0014124865 0.0047380998 -0.0014814822 -2212.5072 0 Loop time of 3.71434 on 1 procs for 1121 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.37316792 -2212.50722214 -2212.50722214 Force two-norm initial, final = 23.2908 4.94753e-06 Force max component initial, final = 22.3552 4.51065e-06 Final line search alpha, max atom move = 1 4.51065e-06 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7079 | 2.7079 | 2.7079 | 0.0 | 72.90 Neigh | 0.47142 | 0.47142 | 0.47142 | 0.0 | 12.69 Comm | 0.16231 | 0.16231 | 0.16231 | 0.0 | 4.37 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 0.03 Other | | 0.3712 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59771 ave 59771 max 59771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59771 Ave neighs/atom = 515.267 Neighbor list builds = 222 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891196 -2211.4022 -2211.4022 6242.1836 -1129.8031 61.155798 19795.198 -2211.4022 0 891200 -2211.4342 -2211.4342 -17693.307 -26538.67 -27052.865 511.61365 -2211.4342 0 891300 -2211.4979 -2211.4979 -87.902931 -56.485965 -60.530767 -146.69206 -2211.4979 0 891400 -2211.4987 -2211.4987 28.251651 28.412547 7.7109606 48.631446 -2211.4987 0 891500 -2211.4988 -2211.4988 -0.33273743 -1.2473003 -2.4563513 2.7054393 -2211.4988 0 891600 -2211.4988 -2211.4988 0.47874581 0.55521771 1.6396316 -0.75861186 -2211.4988 0 891700 -2211.4988 -2211.4988 -0.71592227 -0.88490937 -0.40936018 -0.85349727 -2211.4988 0 891800 -2211.4988 -2211.4988 -0.35034809 -0.25702422 -0.35585939 -0.43816065 -2211.4988 0 891900 -2211.4988 -2211.4988 0.57881403 0.2297741 5.5681495 -4.0614816 -2211.4988 0 892000 -2211.4988 -2211.4988 -0.021677827 -0.0090490201 -0.021347408 -0.034637054 -2211.4988 0 892100 -2211.4988 -2211.4988 0.0016261987 0.0050608744 0.0018541818 -0.0020364602 -2211.4988 0 892200 -2211.4988 -2211.4988 2.1216517e-06 5.1667377e-05 -1.5482556e-05 -2.9819866e-05 -2211.4988 0 892300 -2211.4988 -2211.4988 -1.7684513e-07 4.5488697e-06 5.5046556e-06 -1.0584061e-05 -2211.4988 0 892389 -2211.4988 -2211.4988 -8.7510539e-08 -4.2270065e-08 -1.385043e-07 -8.1757251e-08 -2211.4988 0 Loop time of 3.68667 on 1 procs for 1193 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 = -2211.40218299 -2211.49876336 -2211.49876336 Force two-norm initial, final = 19.6357 1.66024e-10 Force max component initial, final = 18.846 1.31913e-10 Final line search alpha, max atom move = 1 1.31913e-10 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7213 | 2.7213 | 2.7213 | 0.0 | 73.82 Neigh | 0.51289 | 0.51289 | 0.51289 | 0.0 | 13.91 Comm | 0.12918 | 0.12918 | 0.12918 | 0.0 | 3.50 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.0013018 | 0.0013018 | 0.0013018 | 0.0 | 0.04 Other | | 0.3217 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59732 ave 59732 max 59732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59732 Ave neighs/atom = 514.931 Neighbor list builds = 236 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892389 -2210.6101 -2210.6101 5021.8179 -1188.4694 32.754546 16221.169 -2210.6101 0 892400 -2210.6629 -2210.6629 -747.02514 -276.09165 -1007.7449 -957.2389 -2210.6629 0 892500 -2210.6755 -2210.6755 29.896092 23.186433 37.468038 29.033805 -2210.6755 0 892600 -2210.6758 -2210.6758 -1.4753993 -20.506665 13.355025 2.7254422 -2210.6758 0 892700 -2210.6759 -2210.6759 8.7473631 8.4999534 5.4062044 12.335932 -2210.6759 0 892800 -2210.6759 -2210.6759 0.63370603 -0.12545423 2.7685847 -0.74201236 -2210.6759 0 892900 -2210.6759 -2210.6759 0.6498133 1.1674159 0.70131005 0.080713926 -2210.6759 0 893000 -2210.6759 -2210.6759 -0.037401554 -0.30527721 -0.024424652 0.21749721 -2210.6759 0 893100 -2210.6759 -2210.6759 -0.008362717 0.023904452 -0.030186732 -0.01880587 -2210.6759 0 893200 -2210.6759 -2210.6759 -0.004301909 -0.0039089451 -0.0034586646 -0.0055381172 -2210.6759 0 893297 -2210.6759 -2210.6759 5.5844601e-05 -6.2603544e-05 -1.412366e-05 0.00024426101 -2210.6759 0 Loop time of 2.4364 on 1 procs for 908 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 = -2210.61010392 -2210.67586958 -2210.67586958 Force two-norm initial, final = 16.1023 2.41781e-07 Force max component initial, final = 15.45 2.32649e-07 Final line search alpha, max atom move = 1 2.32649e-07 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7305 | 1.7305 | 1.7305 | 0.0 | 71.03 Neigh | 0.36636 | 0.36636 | 0.36636 | 0.0 | 15.04 Comm | 0.13171 | 0.13171 | 0.13171 | 0.0 | 5.41 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.04 Other | | 0.2067 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59647 ave 59647 max 59647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59647 Ave neighs/atom = 514.198 Neighbor list builds = 208 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893297 -2209.9869 -2209.9869 3912.1897 -1067.6077 17.49137 12786.685 -2209.9869 0 893300 -2209.9929 -2209.9929 4468.4835 1079.3934 533.09351 11792.964 -2209.9929 0 893400 -2210.028 -2210.028 5.0207438 -138.31826 112.83741 40.543088 -2210.028 0 893500 -2210.0284 -2210.0284 -22.220283 -62.831484 -5.5160976 1.686732 -2210.0284 0 893600 -2210.0284 -2210.0284 -19.821552 17.249849 -44.551412 -32.163093 -2210.0284 0 893700 -2210.0284 -2210.0284 0.27731502 1.0531033 -1.0564081 0.83524984 -2210.0284 0 893800 -2210.0284 -2210.0284 0.21812602 0.77451278 -0.39033693 0.2702022 -2210.0284 0 893834 -2210.0284 -2210.0284 -0.071047935 0.38849444 -0.69538882 0.093750571 -2210.0284 0 Loop time of 2.2154 on 1 procs for 537 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.9869348 -2210.02841522 -2210.02841522 Force two-norm initial, final = 12.6997 0.000881771 Force max component initial, final = 12.1831 0.000662737 Final line search alpha, max atom move = 1 0.000662737 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4864 | 1.4864 | 1.4864 | 0.0 | 67.10 Neigh | 0.52175 | 0.52175 | 0.52175 | 0.0 | 23.55 Comm | 0.10127 | 0.10127 | 0.10127 | 0.0 | 4.57 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.03 Other | | 0.1052 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 230 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893834 -2209.524 -2209.524 2892.4709 -818.97806 63.149125 9433.2417 -2209.524 0 893900 -2209.5466 -2209.5466 -1.6513699 45.129538 -17.9526 -32.131047 -2209.5466 0 894000 -2209.5472 -2209.5472 -3.339727 -8.6582313 0.60817367 -1.9691234 -2209.5472 0 894100 -2209.5472 -2209.5472 -42.020859 -71.890271 -21.019345 -33.152962 -2209.5472 0 894200 -2209.5472 -2209.5472 -0.091330251 -0.0022759594 0.07477336 -0.34648815 -2209.5472 0 894300 -2209.5472 -2209.5472 -0.12388369 0.10866632 -0.060310128 -0.42000726 -2209.5472 0 894400 -2209.5472 -2209.5472 -0.073465578 -0.054336634 -0.064672451 -0.10138765 -2209.5472 0 894500 -2209.5472 -2209.5472 -0.0032591129 0.0097424347 -0.0046348548 -0.014884919 -2209.5472 0 894600 -2209.5472 -2209.5472 -2.5940359e-06 3.0139832e-05 -4.0985408e-05 3.0634676e-06 -2209.5472 0 894601 -2209.5472 -2209.5472 8.4814832e-07 -4.6323318e-05 5.410255e-05 -5.234787e-06 -2209.5472 0 Loop time of 2.59596 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 = -2209.52395861 -2209.54718023 -2209.54718023 Force two-norm initial, final = 9.37534 8.89544e-08 Force max component initial, final = 8.99057 5.15737e-08 Final line search alpha, max atom move = 1 5.15737e-08 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9845 | 1.9845 | 1.9845 | 0.0 | 76.44 Neigh | 0.3374 | 0.3374 | 0.3374 | 0.0 | 13.00 Comm | 0.077605 | 0.077605 | 0.077605 | 0.0 | 2.99 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.03 Other | | 0.1954 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 148 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894601 -2209.2146 -2209.2146 1974.0855 -489.27993 62.926805 6348.6096 -2209.2146 0 894700 -2209.2252 -2209.2252 -102.87096 -108.52639 -101.75775 -98.328747 -2209.2252 0 894800 -2209.2252 -2209.2252 -28.523991 -21.019311 -17.180573 -47.372089 -2209.2252 0 894900 -2209.2252 -2209.2252 -0.33778404 -1.1214367 -0.3407183 0.44880285 -2209.2252 0 895000 -2209.2252 -2209.2252 1.3744899 4.1579346 0.53147402 -0.56593883 -2209.2252 0 895088 -2209.2252 -2209.2252 0.026916947 0.027045953 -0.071205314 0.1249102 -2209.2252 0 Loop time of 1.92728 on 1 procs for 487 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 = -2209.21456751 -2209.22522567 -2209.22522567 Force two-norm initial, final = 6.3027 0.000286204 Force max component initial, final = 6.05201 0.000119075 Final line search alpha, max atom move = 1 0.000119075 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3135 | 1.3135 | 1.3135 | 0.0 | 68.15 Neigh | 0.43675 | 0.43675 | 0.43675 | 0.0 | 22.66 Comm | 0.051966 | 0.051966 | 0.051966 | 0.0 | 2.70 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.03 Other | | 0.1244 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59632 ave 59632 max 59632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59632 Ave neighs/atom = 514.069 Neighbor list builds = 206 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895088 -2209.0541 -2209.0541 987.27029 -281.80221 14.853974 3228.7591 -2209.0541 0 895100 -2209.0565 -2209.0565 -38.04525 -98.782917 77.092394 -92.445228 -2209.0565 0 895200 -2209.0571 -2209.0571 21.011143 -3.6898513 26.029271 40.694011 -2209.0571 0 895300 -2209.0571 -2209.0571 -7.1916735 -17.339211 -0.6613621 -3.5744475 -2209.0571 0 895400 -2209.0571 -2209.0571 2.1649878 2.317262 2.3045209 1.8731805 -2209.0571 0 895500 -2209.0571 -2209.0571 -0.36698827 -1.3553146 -1.3537576 1.6081074 -2209.0571 0 895600 -2209.0571 -2209.0571 0.060939045 -0.0054689584 0.058164076 0.13012202 -2209.0571 0 895628 -2209.0571 -2209.0571 0.30649986 0.2052932 0.49035563 0.22385074 -2209.0571 0 Loop time of 2.17157 on 1 procs for 540 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 = -2209.05413158 -2209.05711747 -2209.05711747 Force two-norm initial, final = 3.21654 0.000561741 Force max component initial, final = 3.07838 0.00046755 Final line search alpha, max atom move = 1 0.00046755 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4897 | 1.4897 | 1.4897 | 0.0 | 68.60 Neigh | 0.41293 | 0.41293 | 0.41293 | 0.0 | 19.02 Comm | 0.042871 | 0.042871 | 0.042871 | 0.0 | 1.97 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.03 Other | | 0.2252 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 172 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895628 -2209.0396 -2209.0396 102.76427 27.835455 -53.57409 334.03144 -2209.0396 0 895700 -2209.0398 -2209.0398 17.592212 105.37075 -19.384714 -33.209398 -2209.0398 0 895800 -2209.0398 -2209.0398 -8.9389167 5.8445331 -15.451273 -17.21001 -2209.0398 0 895900 -2209.0398 -2209.0398 -0.98495972 -2.1647966 -2.4750246 1.6849421 -2209.0398 0 896000 -2209.0398 -2209.0398 0.10707547 0.13743418 0.20510747 -0.021315248 -2209.0398 0 896065 -2209.0398 -2209.0398 -0.18785839 -0.57793788 -0.051446528 0.065809246 -2209.0398 0 Loop time of 1.00504 on 1 procs for 437 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 = -2209.03957094 -2209.03979307 -2209.03979307 Force two-norm initial, final = 0.400573 0.000558921 Force max component initial, final = 0.318498 0.000551066 Final line search alpha, max atom move = 1 0.000551066 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70878 | 0.70878 | 0.70878 | 0.0 | 70.52 Neigh | 0.17744 | 0.17744 | 0.17744 | 0.0 | 17.65 Comm | 0.034036 | 0.034036 | 0.034036 | 0.0 | 3.39 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.05 Other | | 0.08417 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 Neighbor list builds = 124 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896065 -2209.1709 -2209.1709 -805.32492 207.52149 -87.809108 -2535.6872 -2209.1709 0 896100 -2209.1727 -2209.1727 -227.99377 -290.24426 -131.54344 -262.1936 -2209.1727 0 896200 -2209.1729 -2209.1729 -0.46787822 -1.0063482 0.10837454 -0.50566103 -2209.1729 0 896300 -2209.1729 -2209.1729 -1.7464088 -1.3141951 -2.9580081 -0.96702334 -2209.1729 0 896400 -2209.1729 -2209.1729 -5.0360317 1.6609649 -6.0266473 -10.742413 -2209.1729 0 896500 -2209.1729 -2209.1729 1.0074453 1.1833569 3.0511087 -1.2121298 -2209.1729 0 896600 -2209.1729 -2209.1729 0.081987728 -0.11265265 0.31367041 0.044945428 -2209.1729 0 896700 -2209.1729 -2209.1729 0.066993095 0.15534266 0.091525723 -0.045889096 -2209.1729 0 896800 -2209.1729 -2209.1729 0.00010636739 -0.01250122 -0.0070495134 0.019869835 -2209.1729 0 896828 -2209.1729 -2209.1729 -0.005748187 -0.005127415 -0.0039254055 -0.0081917404 -2209.1729 0 Loop time of 3.01067 on 1 procs for 763 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 = -2209.17091344 -2209.17286531 -2209.17286531 Force two-norm initial, final = 2.52657 1.16582e-05 Force max component initial, final = 2.41779 7.81084e-06 Final line search alpha, max atom move = 1 7.81084e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3264 | 2.3264 | 2.3264 | 0.0 | 77.27 Neigh | 0.29745 | 0.29745 | 0.29745 | 0.0 | 9.88 Comm | 0.13601 | 0.13601 | 0.13601 | 0.0 | 4.52 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.03 Other | | 0.2496 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 896828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896828 -2209.4508 -2209.4508 -1651.9229 431.18066 -63.232999 -5323.7163 -2209.4508 0 896900 -2209.4588 -2209.4588 -31.205138 -58.786789 -46.016606 11.18798 -2209.4588 0 897000 -2209.459 -2209.459 4.2719679 -3.6231308 0.13864029 16.300394 -2209.459 0 897100 -2209.459 -2209.459 -1.5567591 25.625401 -7.6243407 -22.671337 -2209.459 0 897200 -2209.459 -2209.459 -1.0612687 -2.0855377 -0.24233867 -0.85592979 -2209.459 0 897293 -2209.459 -2209.459 -0.0044360393 -0.037791441 0.08989416 -0.065410837 -2209.459 0 Loop time of 2.15975 on 1 procs for 465 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 = -2209.45083732 -2209.45898744 -2209.45898744 Force two-norm initial, final = 5.28859 0.000145796 Force max component initial, final = 5.07587 8.56988e-05 Final line search alpha, max atom move = 1 8.56988e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3993 | 1.3993 | 1.3993 | 0.0 | 64.79 Neigh | 0.46141 | 0.46141 | 0.46141 | 0.0 | 21.36 Comm | 0.12533 | 0.12533 | 0.12533 | 0.0 | 5.80 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.016748 | 0.016748 | 0.016748 | 0.0 | 0.78 Other | | 0.1569 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 187 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 : 897293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897293 -2209.8841 -2209.8841 -2493.3149 645.67472 -80.201424 -8045.4181 -2209.8841 0 897300 -2209.8968 -2209.8968 45.264394 176.69662 -452.039 411.13556 -2209.8968 0 897400 -2209.9028 -2209.9028 137.03147 -289.79676 113.71467 587.1765 -2209.9028 0 897500 -2209.903 -2209.903 -13.888874 -11.233453 -38.636121 8.202952 -2209.903 0 897600 -2209.903 -2209.903 0.14010245 -7.5531655 0.96431039 7.0091625 -2209.903 0 897700 -2209.903 -2209.903 -5.9547565 -12.703477 -2.8502039 -2.3105884 -2209.903 0 897800 -2209.903 -2209.903 0.5003641 0.51047065 0.97779588 0.012825783 -2209.903 0 897900 -2209.903 -2209.903 -0.058553902 0.088311467 -0.084339663 -0.17963351 -2209.903 0 898000 -2209.903 -2209.903 0.0026574695 0.0022486348 0.0031335011 0.0025902725 -2209.903 0 898028 -2209.903 -2209.903 0.0031699608 0.0013839253 0.0064146967 0.0017112603 -2209.903 0 Loop time of 3.25068 on 1 procs for 735 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.88411432 -2209.90298482 -2209.90298482 Force two-norm initial, final = 7.99083 6.70959e-06 Force max component initial, final = 7.66983 6.11412e-06 Final line search alpha, max atom move = 1 6.11412e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2433 | 2.2433 | 2.2433 | 0.0 | 69.01 Neigh | 0.56468 | 0.56468 | 0.56468 | 0.0 | 17.37 Comm | 0.13313 | 0.13313 | 0.13313 | 0.0 | 4.10 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.013191 | 0.013191 | 0.013191 | 0.0 | 0.41 Other | | 0.2961 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 234 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898028 -2210.4769 -2210.4769 -3325.7969 842.26689 -11.98857 -10807.669 -2210.4769 0 898100 -2210.5101 -2210.5101 -99.765726 147.96689 -228.7873 -218.47677 -2210.5101 0 898200 -2210.5112 -2210.5112 -16.357986 -1.7966151 -27.425257 -19.852085 -2210.5112 0 898300 -2210.5112 -2210.5112 0.90080349 -0.54606847 -6.8677544 10.116233 -2210.5112 0 898400 -2210.5112 -2210.5112 0.84681805 0.27738923 3.1881127 -0.92504783 -2210.5112 0 898500 -2210.5112 -2210.5112 1.6413145 -0.6501812 4.3021966 1.2719281 -2210.5112 0 898600 -2210.5112 -2210.5112 0.3801019 0.31872631 0.71173558 0.1098438 -2210.5112 0 898627 -2210.5112 -2210.5112 0.25646878 -0.23032232 0.33297842 0.66675025 -2210.5112 0 Loop time of 2.65929 on 1 procs for 599 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.47690363 -2210.51118447 -2210.51118447 Force two-norm initial, final = 10.7274 0.00078316 Force max component initial, final = 10.301 0.000635491 Final line search alpha, max atom move = 1 0.000635491 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8111 | 1.8111 | 1.8111 | 0.0 | 68.11 Neigh | 0.47754 | 0.47754 | 0.47754 | 0.0 | 17.96 Comm | 0.1168 | 0.1168 | 0.1168 | 0.0 | 4.39 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.03 Other | | 0.2529 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 196 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898627 -2211.2375 -2211.2375 -4183.0468 965.14881 -8.526446 -13505.763 -2211.2375 0 898700 -2211.2912 -2211.2912 93.976049 195.44435 -144.12766 230.61145 -2211.2912 0 898800 -2211.292 -2211.292 15.286691 1.7149391 27.321999 16.823136 -2211.292 0 898900 -2211.2921 -2211.2921 -0.13752316 -30.122261 42.116916 -12.407224 -2211.2921 0 899000 -2211.2921 -2211.2921 -18.643311 16.36295 -34.560089 -37.732795 -2211.2921 0 899100 -2211.2921 -2211.2921 -0.17983004 -0.41212731 -0.20243138 0.075068571 -2211.2921 0 899200 -2211.2921 -2211.2921 0.0067889234 0.016619649 -0.00084511787 0.0045922388 -2211.2921 0 899300 -2211.2921 -2211.2921 -0.00078603363 -0.0014624507 0.00032628954 -0.0012219398 -2211.2921 0 899400 -2211.2921 -2211.2921 -3.2984762e-06 -6.7209972e-06 -2.4152625e-07 -2.9329053e-06 -2211.2921 0 899500 -2211.2921 -2211.2921 4.3010066e-08 9.1273779e-08 -1.9334443e-08 5.7090861e-08 -2211.2921 0 Loop time of 3.68448 on 1 procs for 873 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 = -2211.23751279 -2211.29206353 -2211.29206353 Force two-norm initial, final = 13.4008 1.09856e-10 Force max component initial, final = 12.8691 8.69387e-11 Final line search alpha, max atom move = 1 8.69387e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5593 | 2.5593 | 2.5593 | 0.0 | 69.46 Neigh | 0.53014 | 0.53014 | 0.53014 | 0.0 | 14.39 Comm | 0.2453 | 0.2453 | 0.2453 | 0.0 | 6.66 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.03 Other | | 0.3483 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 230 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899500 -2212.1764 -2212.1764 -5069.2947 972.2516 -15.801053 -16164.335 -2212.1764 0 899600 -2212.2547 -2212.2547 -927.12157 -997.65086 -173.33349 -1610.3804 -2212.2547 0 899700 -2212.2561 -2212.2561 16.071218 32.845179 32.235634 -16.86716 -2212.2561 0 899800 -2212.2561 -2212.2561 -24.011734 -38.002444 -16.674613 -17.358145 -2212.2561 0 899900 -2212.2561 -2212.2561 -0.76558362 -0.16533824 -0.68255015 -1.4488625 -2212.2561 0 900000 -2212.2561 -2212.2561 3.1330591 -1.4155725 5.169336 5.6454139 -2212.2561 0 900100 -2212.2561 -2212.2561 0.11559525 0.17952525 0.023930437 0.14333007 -2212.2561 0 900146 -2212.2561 -2212.2561 0.33692485 0.37357426 0.35635612 0.28084418 -2212.2561 0 Loop time of 2.85854 on 1 procs for 646 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 = -2212.17637784 -2212.25611891 -2212.25611891 Force two-norm initial, final = 16.0312 0.000582314 Force max component initial, final = 15.3971 0.00035568 Final line search alpha, max atom move = 1 0.00035568 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8161 | 1.8161 | 1.8161 | 0.0 | 63.53 Neigh | 0.60037 | 0.60037 | 0.60037 | 0.0 | 21.00 Comm | 0.080316 | 0.080316 | 0.080316 | 0.0 | 2.81 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.03 Other | | 0.3608 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 216 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 : 900146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900146 -2213.3035 -2213.3035 -5977.1003 853.75055 -22.689028 -18762.362 -2213.3035 0 900200 -2213.4094 -2213.4094 -164.49715 -102.79038 -184.07298 -206.62809 -2213.4094 0 900300 -2213.4131 -2213.4131 191.79057 -356.00621 749.51847 181.85945 -2213.4131 0 900400 -2213.4133 -2213.4133 -30.142971 -12.133819 -39.730762 -38.564333 -2213.4133 0 900500 -2213.4133 -2213.4133 4.6455468 6.7314597 -2.4870761 9.6922568 -2213.4133 0 900600 -2213.4133 -2213.4133 -14.15981 -22.099142 -5.9438937 -14.436393 -2213.4133 0 900700 -2213.4133 -2213.4133 0.30601226 2.1378054 -1.3051814 0.085412745 -2213.4133 0 900800 -2213.4133 -2213.4133 0.077171606 0.045254942 -0.18909762 0.3753575 -2213.4133 0 900900 -2213.4133 -2213.4133 0.033867487 0.50487119 -0.35339496 -0.049873765 -2213.4133 0 900995 -2213.4133 -2213.4133 0.045603894 0.075339275 0.071877701 -0.010405293 -2213.4133 0 Loop time of 3.12018 on 1 procs for 849 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 = -2213.30347907 -2213.41330763 -2213.41330763 Force two-norm initial, final = 18.5996 0.000105893 Force max component initial, final = 17.8645 7.16951e-05 Final line search alpha, max atom move = 1 7.16951e-05 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1404 | 2.1404 | 2.1404 | 0.0 | 68.60 Neigh | 0.53417 | 0.53417 | 0.53417 | 0.0 | 17.12 Comm | 0.17534 | 0.17534 | 0.17534 | 0.0 | 5.62 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.03 Other | | 0.269 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 237 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900995 -2214.6267 -2214.6267 -6873.4356 591.04707 61.079789 -21272.434 -2214.6267 0 901000 -2214.7178 -2214.7178 -8406.2225 -4643.9096 -4665.5381 -15909.22 -2214.7178 0 901100 -2214.7694 -2214.7694 -1034.6915 -1596.4308 -1538.8581 31.214325 -2214.7694 0 901200 -2214.7706 -2214.7706 27.482302 84.962346 13.104213 -15.619655 -2214.7706 0 901300 -2214.7707 -2214.7707 -18.484449 -31.916316 -7.8730543 -15.663978 -2214.7707 0 901400 -2214.7707 -2214.7707 5.2302383 11.94415 -3.1778852 6.9244502 -2214.7707 0 901500 -2214.7707 -2214.7707 0.45638107 0.90103118 -0.4324407 0.90055273 -2214.7707 0 901600 -2214.7707 -2214.7707 -0.40666478 -0.59001205 -0.26157847 -0.3684038 -2214.7707 0 901618 -2214.7707 -2214.7707 -0.17023149 -0.22317551 -0.078957017 -0.20856195 -2214.7707 0 Loop time of 1.77322 on 1 procs for 623 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 = -2214.62673921 -2214.77065726 -2214.77065726 Force two-norm initial, final = 21.0795 0.000333678 Force max component initial, final = 20.2447 0.000212262 Final line search alpha, max atom move = 1 0.000212262 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.219 | 1.219 | 1.219 | 0.0 | 68.75 Neigh | 0.31263 | 0.31263 | 0.31263 | 0.0 | 17.63 Comm | 0.054908 | 0.054908 | 0.054908 | 0.0 | 3.10 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.04 Other | | 0.1857 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 252 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901618 -2216.1463 -2216.1463 -7737.5623 150.09495 156.35127 -23519.133 -2216.1463 0 901700 -2216.3234 -2216.3234 69.970505 117.47892 106.73711 -14.304514 -2216.3234 0 901800 -2216.3257 -2216.3257 267.37558 769.89153 75.263245 -43.028026 -2216.3257 0 901900 -2216.326 -2216.326 -71.419576 -103.67964 -22.992674 -87.586414 -2216.326 0 902000 -2216.326 -2216.326 19.178087 -41.355766 47.072441 51.817587 -2216.326 0 902100 -2216.326 -2216.326 1.487285 1.4336577 1.7624136 1.2657836 -2216.326 0 902200 -2216.326 -2216.326 -0.076497265 0.41243513 -0.035747964 -0.60617896 -2216.326 0 902300 -2216.326 -2216.326 -0.027220271 -0.060647768 0.029493476 -0.05050652 -2216.326 0 902365 -2216.326 -2216.326 -0.00075304208 -0.0017437345 -0.0022836921 0.0017683003 -2216.326 0 Loop time of 3.45047 on 1 procs for 747 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 = -2216.14625555 -2216.3260089 -2216.3260089 Force two-norm initial, final = 23.307 3.64308e-06 Force max component initial, final = 22.3707 2.17103e-06 Final line search alpha, max atom move = 1 2.17103e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2933 | 2.2933 | 2.2933 | 0.0 | 66.46 Neigh | 0.75446 | 0.75446 | 0.75446 | 0.0 | 21.87 Comm | 0.11003 | 0.11003 | 0.11003 | 0.0 | 3.19 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.03 Other | | 0.2915 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7910 ave 7910 max 7910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 296 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902365 -2217.8484 -2217.8484 -8389.7162 -453.78738 419.37626 -25134.737 -2217.8484 0 902400 -2218.0423 -2218.0423 -29.810756 872.39044 -437.70742 -524.11529 -2218.0423 0 902500 -2218.0598 -2218.0598 119.3237 247.02304 -6.8209987 117.76906 -2218.0598 0 902600 -2218.0599 -2218.0599 -22.642149 49.037235 -31.817319 -85.146362 -2218.0599 0 902700 -2218.0599 -2218.0599 1.0327137 -2.950531 -0.60856125 6.6572334 -2218.0599 0 902800 -2218.0599 -2218.0599 0.45412421 2.3891964 0.47889348 -1.5057173 -2218.0599 0 902900 -2218.0599 -2218.0599 0.23495267 0.41986327 0.10390348 0.18109128 -2218.0599 0 903000 -2218.0599 -2218.0599 0.058352287 0.087026168 0.032723449 0.055307242 -2218.0599 0 903100 -2218.0599 -2218.0599 -0.0025069116 -0.033197034 -0.0020769591 0.027753258 -2218.0599 0 903200 -2218.0599 -2218.0599 -0.033271981 -0.06983231 -0.036360659 0.0063770264 -2218.0599 0 903300 -2218.0599 -2218.0599 -0.0011289799 -0.000765794 -0.00078910135 -0.0018320442 -2218.0599 0 903400 -2218.0599 -2218.0599 0.00018827753 0.00043667119 0.00014399038 -1.5828985e-05 -2218.0599 0 903465 -2218.0599 -2218.0599 5.6254635e-07 5.7208736e-06 -6.1274302e-06 2.0941956e-06 -2218.0599 0 Loop time of 2.61664 on 1 procs for 1100 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 = -2217.84835691 -2218.05991087 -2218.05991087 Force two-norm initial, final = 24.9373 2.12024e-08 Force max component initial, final = 23.8931 5.82145e-09 Final line search alpha, max atom move = 1 5.82145e-09 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9459 | 1.9459 | 1.9459 | 0.0 | 74.37 Neigh | 0.32519 | 0.32519 | 0.32519 | 0.0 | 12.43 Comm | 0.088377 | 0.088377 | 0.088377 | 0.0 | 3.38 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.001327 | 0.001327 | 0.001327 | 0.0 | 0.05 Other | | 0.2556 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7919 ave 7919 max 7919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 204 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903465 -2219.6875 -2219.6875 -8824.8484 -1302.3517 828.82807 -26001.022 -2219.6875 0 903500 -2219.9031 -2219.9031 397.4624 1939.212 221.41191 -968.23671 -2219.9031 0 903600 -2219.9191 -2219.9191 87.574976 -403.68731 180.42333 485.98891 -2219.9191 0 903700 -2219.9194 -2219.9194 -118.37671 -70.904075 -123.94931 -160.27674 -2219.9194 0 903800 -2219.9194 -2219.9194 1.9761607 -6.6711375 19.223842 -6.6242228 -2219.9194 0 903900 -2219.9194 -2219.9194 -0.16414241 -6.4810909 2.3030082 3.6856555 -2219.9194 0 904000 -2219.9194 -2219.9194 0.13042566 0.069755255 0.10743379 0.21408795 -2219.9194 0 904100 -2219.9194 -2219.9194 0.15954652 -0.053426932 0.50459834 0.027468146 -2219.9194 0 904200 -2219.9194 -2219.9194 0.0053858637 -0.011823934 -0.031919111 0.059900636 -2219.9194 0 904300 -2219.9194 -2219.9194 -0.0010881702 -0.013936223 -0.0031804165 0.013852129 -2219.9194 0 904400 -2219.9194 -2219.9194 -0.03946651 -0.048514551 -0.047266507 -0.022618471 -2219.9194 0 904500 -2219.9194 -2219.9194 -0.018655925 0.0090669879 0.016053519 -0.081088283 -2219.9194 0 904600 -2219.9194 -2219.9194 1.1995661e-05 -2.3708418e-05 -7.6126288e-05 0.00013582169 -2219.9194 0 904700 -2219.9194 -2219.9194 6.6288523e-06 6.8753766e-06 5.0843842e-06 7.926796e-06 -2219.9194 0 904720 -2219.9194 -2219.9194 6.1335372e-07 6.7838037e-06 -2.6206356e-07 -4.681679e-06 -2219.9194 0 Loop time of 2.52915 on 1 procs for 1255 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 = -2219.68745441 -2219.919436 -2219.919436 Force two-norm initial, final = 25.8521 8.60339e-09 Force max component initial, final = 24.7011 6.43978e-09 Final line search alpha, max atom move = 1 6.43978e-09 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9299 | 1.9299 | 1.9299 | 0.0 | 76.30 Neigh | 0.28678 | 0.28678 | 0.28678 | 0.0 | 11.34 Comm | 0.094563 | 0.094563 | 0.094563 | 0.0 | 3.74 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.01 Modify | 0.0014582 | 0.0014582 | 0.0014582 | 0.0 | 0.06 Other | | 0.2161 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7918 ave 7918 max 7918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 196 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904720 -2221.5734 -2221.5734 -8915.3304 -2444.6246 1389.9848 -25691.351 -2221.5734 0 904800 -2221.8 -2221.8 472.54122 -254.14264 89.824835 1581.9415 -2221.8 0 904900 -2221.8028 -2221.8028 20.066341 38.524945 3.6113106 18.062766 -2221.8028 0 905000 -2221.8029 -2221.8029 20.444138 29.701482 23.543755 8.0871779 -2221.8029 0 905100 -2221.8029 -2221.8029 -14.943597 -2.2393866 -11.996522 -30.594882 -2221.8029 0 905200 -2221.8029 -2221.8029 -1.5708316 -6.2539311 2.9784581 -1.437022 -2221.8029 0 905300 -2221.8029 -2221.8029 -0.19655596 -0.35670468 -0.023008455 -0.20995473 -2221.8029 0 905343 -2221.8029 -2221.8029 -0.018284721 -0.20213671 0.10211693 0.04516562 -2221.8029 0 Loop time of 2.17456 on 1 procs for 623 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 = -2221.57339213 -2221.80288061 -2221.80288061 Force two-norm initial, final = 25.6551 0.000236305 Force max component initial, final = 24.3914 0.00019177 Final line search alpha, max atom move = 1 0.00019177 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3696 | 1.3696 | 1.3696 | 0.0 | 62.98 Neigh | 0.48616 | 0.48616 | 0.48616 | 0.0 | 22.36 Comm | 0.080134 | 0.080134 | 0.080134 | 0.0 | 3.69 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.03 Other | | 0.2378 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59983 ave 59983 max 59983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59983 Ave neighs/atom = 517.095 Neighbor list builds = 246 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905343 -2223.3552 -2223.3552 -8355.182 -3815.2225 2266.9509 -23517.274 -2223.3552 0 905400 -2223.539 -2223.539 764.18606 2633.095 -1367.0853 1026.5485 -2223.539 0 905500 -2223.5475 -2223.5475 65.546832 85.553572 -116.97468 228.0616 -2223.5475 0 905600 -2223.5476 -2223.5476 45.432619 14.9632 81.286057 40.048599 -2223.5476 0 905700 -2223.5476 -2223.5476 1.3480952 2.5627767 2.641341 -1.1598322 -2223.5476 0 905800 -2223.5476 -2223.5476 0.23608913 0.42526564 0.074014781 0.20898696 -2223.5476 0 905900 -2223.5476 -2223.5476 0.36708442 -0.025119046 0.3817868 0.74458552 -2223.5476 0 906000 -2223.5476 -2223.5476 0.18583377 0.19790859 0.022919817 0.33667291 -2223.5476 0 906077 -2223.5476 -2223.5476 -0.3547904 -0.453677 -0.28491637 -0.32577783 -2223.5476 0 Loop time of 2.97394 on 1 procs for 734 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.35518856 -2223.54764695 -2223.54764695 Force two-norm initial, final = 23.7412 0.000636725 Force max component initial, final = 22.3136 0.0004302 Final line search alpha, max atom move = 1 0.0004302 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0496 | 2.0496 | 2.0496 | 0.0 | 68.92 Neigh | 0.56734 | 0.56734 | 0.56734 | 0.0 | 19.08 Comm | 0.11282 | 0.11282 | 0.11282 | 0.0 | 3.79 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.03 Other | | 0.2431 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7916 ave 7916 max 7916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60019 ave 60019 max 60019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60019 Ave neighs/atom = 517.405 Neighbor list builds = 258 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906077 -2224.8213 -2224.8213 -6833.5916 -5352.0735 3538.5378 -18687.239 -2224.8213 0 906100 -2224.9304 -2224.9304 -1894.7478 1699.0545 -2869.6141 -4513.6837 -2224.9304 0 906200 -2224.9439 -2224.9439 35.830543 469.26979 -124.83689 -236.94127 -2224.9439 0 906300 -2224.9443 -2224.9443 3.1598553 -12.946608 14.959234 7.4669396 -2224.9443 0 906400 -2224.9443 -2224.9443 -16.989697 -6.0356603 -46.146694 1.2132616 -2224.9443 0 906500 -2224.9443 -2224.9443 8.3108755 25.329235 3.5280682 -3.9246765 -2224.9443 0 906583 -2224.9443 -2224.9443 -0.24130186 -0.18669139 -0.47147057 -0.065743626 -2224.9443 0 Loop time of 2.21125 on 1 procs for 506 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 = -2224.82131647 -2224.94432084 -2224.94432084 Force two-norm initial, final = 19.5622 0.00051946 Force max component initial, final = 17.7212 0.00044684 Final line search alpha, max atom move = 1 0.00044684 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3491 | 1.3491 | 1.3491 | 0.0 | 61.01 Neigh | 0.56221 | 0.56221 | 0.56221 | 0.0 | 25.42 Comm | 0.093903 | 0.093903 | 0.093903 | 0.0 | 4.25 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.03 Other | | 0.2052 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60086 ave 60086 max 60086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60086 Ave neighs/atom = 517.983 Neighbor list builds = 240 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906583 -2225.7576 -2225.7576 -4364.8656 -6395.0798 4929.0654 -11628.582 -2225.7576 0 906600 -2225.7991 -2225.7991 -3112.1371 -3519.2468 -199.58229 -5617.5821 -2225.7991 0 906700 -2225.8065 -2225.8065 38.498337 100.70733 -45.372268 60.159952 -2225.8065 0 906800 -2225.8066 -2225.8066 -23.557134 -23.718615 -19.571697 -27.381089 -2225.8066 0 906900 -2225.8066 -2225.8066 -2.4620699 -1.0560287 -3.8720732 -2.4581077 -2225.8066 0 907000 -2225.8066 -2225.8066 -0.083413154 0.44364306 -1.0227518 0.32886927 -2225.8066 0 907100 -2225.8066 -2225.8066 0.027855758 0.07591669 0.05066038 -0.043009798 -2225.8066 0 907200 -2225.8066 -2225.8066 -0.05697302 -0.028989122 -0.39075084 0.2488209 -2225.8066 0 907300 -2225.8066 -2225.8066 0.0037042446 0.038289893 -0.14321117 0.11603401 -2225.8066 0 907314 -2225.8066 -2225.8066 -0.074800295 -0.069579309 -0.082722005 -0.07209957 -2225.8066 0 Loop time of 2.78694 on 1 procs for 731 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.75758353 -2225.8066076 -2225.8066076 Force two-norm initial, final = 13.8924 0.000126268 Force max component initial, final = 11.0229 7.83748e-05 Final line search alpha, max atom move = 1 7.83748e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0295 | 2.0295 | 2.0295 | 0.0 | 72.82 Neigh | 0.44628 | 0.44628 | 0.44628 | 0.0 | 16.01 Comm | 0.11304 | 0.11304 | 0.11304 | 0.0 | 4.06 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.03 Other | | 0.197 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 207 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 : 907314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907314 -2226.0568 -2226.0568 -1294.0167 -6622.0118 6211.2319 -3471.2701 -2226.0568 0 907400 -2226.064 -2226.064 41.926311 -19.184666 164.149 -19.1854 -2226.064 0 907500 -2226.0641 -2226.0641 -11.368692 -44.121584 -28.482804 38.498313 -2226.0641 0 907600 -2226.0641 -2226.0641 5.840834 16.777895 10.089487 -9.3448801 -2226.0641 0 907700 -2226.0641 -2226.0641 -0.25048951 -0.62752291 0.24448797 -0.3684336 -2226.0641 0 907800 -2226.0641 -2226.0641 -0.23126568 -0.2321932 -0.38975315 -0.071850683 -2226.0641 0 907900 -2226.0641 -2226.0641 -0.2458326 -0.39068549 0.097899265 -0.44471157 -2226.0641 0 908000 -2226.0641 -2226.0641 -0.072229965 -0.16263608 -0.075128475 0.021074656 -2226.0641 0 908100 -2226.0641 -2226.0641 0.22917139 0.31968514 0.15465637 0.21317267 -2226.0641 0 908200 -2226.0641 -2226.0641 0.0033982672 0.0022601736 0.0045031951 0.0034314329 -2226.0641 0 908300 -2226.0641 -2226.0641 1.7106153e-06 1.7983095e-05 -2.607059e-05 1.321934e-05 -2226.0641 0 908400 -2226.0641 -2226.0641 -2.899804e-08 2.7219216e-07 -3.3989791e-07 -1.9288367e-08 -2226.0641 0 908468 -2226.0641 -2226.0641 1.1056303e-08 2.9224182e-08 3.7853556e-08 -3.3908828e-08 -2226.0641 0 Loop time of 4.16885 on 1 procs for 1154 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.05675642 -2226.06414263 -2226.06414263 Force two-norm initial, final = 9.29974 7.70337e-11 Force max component initial, final = 6.27554 3.58606e-11 Final line search alpha, max atom move = 1 3.58606e-11 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2912 | 3.2912 | 3.2912 | 0.0 | 78.95 Neigh | 0.33373 | 0.33373 | 0.33373 | 0.0 | 8.01 Comm | 0.10112 | 0.10112 | 0.10112 | 0.0 | 2.43 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.01 Modify | 0.001374 | 0.001374 | 0.001374 | 0.0 | 0.03 Other | | 0.4412 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 190 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908468 -2225.795 -2225.795 1394.1589 -6423.6079 6913.0995 3692.9852 -2225.795 0 908500 -2225.8016 -2225.8016 -95.903526 -72.715951 -105.49842 -109.4962 -2225.8016 0 908600 -2225.802 -2225.802 0.2883781 6.1442571 -5.4646414 0.18551861 -2225.802 0 908700 -2225.802 -2225.802 11.002476 2.1745454 36.339118 -5.5062343 -2225.802 0 908800 -2225.802 -2225.802 1.7385343 1.7620379 1.6858183 1.7677467 -2225.802 0 908900 -2225.802 -2225.802 1.3616785 2.4953977 -0.00036515859 1.5900032 -2225.802 0 909000 -2225.802 -2225.802 0.357005 0.12152912 0.63758473 0.31190116 -2225.802 0 909089 -2225.802 -2225.802 -0.45291692 -0.72908946 -0.036833348 -0.59282797 -2225.802 0 Loop time of 2.40041 on 1 procs for 621 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 = -2225.79501419 -2225.80197816 -2225.80197816 Force two-norm initial, final = 9.68609 0.00115335 Force max component initial, final = 6.55094 0.000691135 Final line search alpha, max atom move = 1 0.000691135 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7183 | 1.7183 | 1.7183 | 0.0 | 71.58 Neigh | 0.32328 | 0.32328 | 0.32328 | 0.0 | 13.47 Comm | 0.08895 | 0.08895 | 0.08895 | 0.0 | 3.71 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.0164 | 0.0164 | 0.0164 | 0.0 | 0.68 Other | | 0.2533 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60162 ave 60162 max 60162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60162 Ave neighs/atom = 518.638 Neighbor list builds = 160 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909089 -2225.1799 -2225.1799 3365.1817 -5568.3596 6983.1568 8680.7478 -2225.1799 0 909100 -2225.1985 -2225.1985 -3028.8549 -7082.6222 777.05786 -2781.0005 -2225.1985 0 909200 -2225.2041 -2225.2041 31.372839 18.732559 30.573437 44.81252 -2225.2041 0 909300 -2225.2044 -2225.2044 -34.485373 -10.796518 -48.595523 -44.064076 -2225.2044 0 909400 -2225.2044 -2225.2044 -1.7332226 -1.8189343 -12.820707 9.4399736 -2225.2044 0 909500 -2225.2044 -2225.2044 -11.993452 -18.129201 -7.3077452 -10.54341 -2225.2044 0 909600 -2225.2044 -2225.2044 -1.3036905 -1.2413218 -1.7568954 -0.91285446 -2225.2044 0 909700 -2225.2044 -2225.2044 -0.36467212 -0.15713804 -0.14895901 -0.78791933 -2225.2044 0 909715 -2225.2044 -2225.2044 -0.12557118 -0.16578453 0.0081232413 -0.21905224 -2225.2044 0 Loop time of 2.00224 on 1 procs for 626 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.17986826 -2225.2044006 -2225.2044006 Force two-norm initial, final = 12.1015 0.000277134 Force max component initial, final = 8.22657 0.000207582 Final line search alpha, max atom move = 1 0.000207582 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2347 | 1.2347 | 1.2347 | 0.0 | 61.67 Neigh | 0.50118 | 0.50118 | 0.50118 | 0.0 | 25.03 Comm | 0.087321 | 0.087321 | 0.087321 | 0.0 | 4.36 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.04 Other | | 0.1781 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60150 ave 60150 max 60150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60150 Ave neighs/atom = 518.534 Neighbor list builds = 217 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909715 -2224.4269 -2224.4269 4268.6294 -4656.5021 6409.6774 11052.713 -2224.4269 0 909800 -2224.4633 -2224.4633 115.33039 201.01732 6.2815675 138.69229 -2224.4633 0 909900 -2224.4637 -2224.4637 8.0937296 2.5328793 18.973616 2.7746933 -2224.4637 0 910000 -2224.4637 -2224.4637 -3.6273481 -10.358168 6.5936748 -7.1175516 -2224.4637 0 910100 -2224.4637 -2224.4637 1.5642779 0.53361404 0.55169578 3.607524 -2224.4637 0 910200 -2224.4637 -2224.4637 0.10075504 0.27197994 -0.31242817 0.34271335 -2224.4637 0 910300 -2224.4637 -2224.4637 0.081463078 -0.34567044 0.19591213 0.39414754 -2224.4637 0 910400 -2224.4637 -2224.4637 0.062171916 -0.051515526 -0.21318891 0.45122018 -2224.4637 0 910432 -2224.4637 -2224.4637 -0.19488152 -0.32904092 -0.079547576 -0.17605607 -2224.4637 0 Loop time of 2.26999 on 1 procs for 717 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 = -2224.42692777 -2224.46371727 -2224.46371727 Force two-norm initial, final = 13.3117 0.000365651 Force max component initial, final = 10.4762 0.000312008 Final line search alpha, max atom move = 1 0.000312008 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6367 | 1.6367 | 1.6367 | 0.0 | 72.10 Neigh | 0.33996 | 0.33996 | 0.33996 | 0.0 | 14.98 Comm | 0.15361 | 0.15361 | 0.15361 | 0.0 | 6.77 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.04 Other | | 0.1387 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60070 ave 60070 max 60070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60070 Ave neighs/atom = 517.845 Neighbor list builds = 196 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910432 -2223.6896 -2223.6896 4195.5807 -3795.151 5447.7914 10934.102 -2223.6896 0 910500 -2223.7248 -2223.7248 -33.587476 -336.74855 -380.00962 615.99575 -2223.7248 0 910600 -2223.7257 -2223.7257 -5.1040087 -1.3245279 0.4896864 -14.477185 -2223.7257 0 910700 -2223.7258 -2223.7258 6.9641296 9.7983576 16.658772 -5.5647407 -2223.7258 0 910800 -2223.7258 -2223.7258 -2.7016196 -3.2950252 0.61031237 -5.4201461 -2223.7258 0 910850 -2223.7258 -2223.7258 0.11060941 0.07786195 -0.093837429 0.3478037 -2223.7258 0 Loop time of 1.9039 on 1 procs for 418 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.68957272 -2223.7257561 -2223.7257561 Force two-norm initial, final = 12.5737 0.000441172 Force max component initial, final = 10.3661 0.000329722 Final line search alpha, max atom move = 1 0.000329722 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1423 | 1.1423 | 1.1423 | 0.0 | 60.00 Neigh | 0.50733 | 0.50733 | 0.50733 | 0.0 | 26.65 Comm | 0.067555 | 0.067555 | 0.067555 | 0.0 | 3.55 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.03 Other | | 0.1861 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 Neighbor list builds = 208 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910850 -2223.0574 -2223.0574 3696.9816 -2862.4362 4320.0721 9633.3089 -2223.0574 0 910900 -2223.0834 -2223.0834 744.78329 1195.1652 846.25579 192.92884 -2223.0834 0 911000 -2223.0849 -2223.0849 -0.3315177 -10.544738 46.359954 -36.80977 -2223.0849 0 911100 -2223.0849 -2223.0849 -2.7539052 -15.51642 0.77160873 6.4830961 -2223.0849 0 911200 -2223.0849 -2223.0849 2.205109 -4.5815363 6.5062458 4.6906176 -2223.0849 0 911300 -2223.0849 -2223.0849 0.14505604 0.23643072 -0.070449887 0.26918729 -2223.0849 0 911376 -2223.0849 -2223.0849 0.18410569 0.21260574 -0.054693891 0.39440523 -2223.0849 0 Loop time of 2.11298 on 1 procs for 526 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 = -2223.05735428 -2223.08487211 -2223.08487211 Force two-norm initial, final = 10.767 0.000457111 Force max component initial, final = 9.13498 0.000373989 Final line search alpha, max atom move = 1 0.000373989 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4368 | 1.4368 | 1.4368 | 0.0 | 68.00 Neigh | 0.40903 | 0.40903 | 0.40903 | 0.0 | 19.36 Comm | 0.093726 | 0.093726 | 0.093726 | 0.0 | 4.44 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.03 Other | | 0.1726 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59950 ave 59950 max 59950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59950 Ave neighs/atom = 516.81 Neighbor list builds = 164 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911376 -2222.5783 -2222.5783 2803.9566 -1979.3208 3091.1425 7300.048 -2222.5783 0 911400 -2222.5925 -2222.5925 262.30359 65.687291 520.41257 200.81091 -2222.5925 0 911500 -2222.5944 -2222.5944 -38.35396 -67.288635 -125.1477 77.374454 -2222.5944 0 911600 -2222.5944 -2222.5944 -5.0735257 -10.589531 -7.321275 2.6902283 -2222.5944 0 911700 -2222.5944 -2222.5944 1.6140707 -2.6605891 5.3366825 2.1661188 -2222.5944 0 911800 -2222.5944 -2222.5944 0.62204529 -1.0901493 2.9791632 -0.022878022 -2222.5944 0 911900 -2222.5944 -2222.5944 -0.4242585 -0.72620974 -0.332682 -0.21388375 -2222.5944 0 912000 -2222.5944 -2222.5944 0.30834801 0.22198644 0.22988844 0.47316915 -2222.5944 0 912100 -2222.5944 -2222.5944 -0.02111318 -0.1014109 -0.030341958 0.068413315 -2222.5944 0 912200 -2222.5944 -2222.5944 0.00030691577 0.00018022171 0.0001584643 0.0005820613 -2222.5944 0 912241 -2222.5944 -2222.5944 -3.0182119e-05 -7.3275814e-05 -0.00010473379 8.7463249e-05 -2222.5944 0 Loop time of 3.1937 on 1 procs for 865 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.57829191 -2222.59444731 -2222.59444731 Force two-norm initial, final = 8.05651 2.33018e-07 Force max component initial, final = 6.9238 9.93479e-08 Final line search alpha, max atom move = 1 9.93479e-08 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.495 | 2.495 | 2.495 | 0.0 | 78.12 Neigh | 0.35798 | 0.35798 | 0.35798 | 0.0 | 11.21 Comm | 0.094884 | 0.094884 | 0.094884 | 0.0 | 2.97 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.03 Other | | 0.2445 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59895 ave 59895 max 59895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59895 Ave neighs/atom = 516.336 Neighbor list builds = 172 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912241 -2222.2782 -2222.2782 1725.2596 -1216.5187 1821.7059 4570.5915 -2222.2782 0 912300 -2222.2846 -2222.2846 -369.74838 -294.42293 -316.36971 -498.45249 -2222.2846 0 912400 -2222.2847 -2222.2847 -39.125649 -1.3754433 -60.274074 -55.727431 -2222.2847 0 912500 -2222.2848 -2222.2848 19.87979 11.126986 20.164206 28.348178 -2222.2848 0 912600 -2222.2848 -2222.2848 -1.8827217 -3.0177267 -0.17491192 -2.4555264 -2222.2848 0 912700 -2222.2848 -2222.2848 0.017265579 0.027321844 0.025338743 -0.00086385066 -2222.2848 0 912800 -2222.2848 -2222.2848 0.00014124122 0.00017459648 0.00015463056 9.4496612e-05 -2222.2848 0 912877 -2222.2848 -2222.2848 -4.502002e-06 -7.1803802e-06 -4.2347804e-06 -2.0908454e-06 -2222.2848 0 Loop time of 2.06003 on 1 procs for 636 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 = -2222.27817118 -2222.28475317 -2222.28475317 Force two-norm initial, final = 5.00695 1.05561e-08 Force max component initial, final = 4.33569 6.81224e-09 Final line search alpha, max atom move = 1 6.81224e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5288 | 1.5288 | 1.5288 | 0.0 | 74.21 Neigh | 0.29805 | 0.29805 | 0.29805 | 0.0 | 14.47 Comm | 0.071201 | 0.071201 | 0.071201 | 0.0 | 3.46 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.04 Other | | 0.161 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59867 ave 59867 max 59867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59867 Ave neighs/atom = 516.095 Neighbor list builds = 182 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912877 -2222.1686 -2222.1686 627.6013 -479.52487 663.51499 1698.8138 -2222.1686 0 912900 -2222.1696 -2222.1696 -226.73621 -383.1984 -476.17885 179.16864 -2222.1696 0 913000 -2222.1697 -2222.1697 -5.561079 -7.1347969 -7.5521357 -1.9963046 -2222.1697 0 913100 -2222.1697 -2222.1697 1.584997 1.6687191 -1.1376626 4.2239346 -2222.1697 0 913200 -2222.1697 -2222.1697 1.4280736 1.3774056 2.713751 0.19306426 -2222.1697 0 913263 -2222.1697 -2222.1697 0.22661933 1.1228018 -0.34285355 -0.10009025 -2222.1697 0 Loop time of 1.58015 on 1 procs for 386 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.16859679 -2222.16970907 -2222.16970907 Force two-norm initial, final = 1.87835 0.00138407 Force max component initial, final = 1.61166 0.00106525 Final line search alpha, max atom move = 1 0.00106525 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0303 | 1.0303 | 1.0303 | 0.0 | 65.20 Neigh | 0.28336 | 0.28336 | 0.28336 | 0.0 | 17.93 Comm | 0.094923 | 0.094923 | 0.094923 | 0.0 | 6.01 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.03 Other | | 0.1709 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59843 ave 59843 max 59843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59843 Ave neighs/atom = 515.888 Neighbor list builds = 130 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913263 -2222.2524 -2222.2524 -501.03034 192.7332 -477.40994 -1218.4143 -2222.2524 0 913300 -2222.2529 -2222.2529 -167.16198 -379.04825 -0.33095099 -122.10674 -2222.2529 0 913400 -2222.253 -2222.253 -24.865253 -11.028312 -47.624958 -15.942488 -2222.253 0 913500 -2222.253 -2222.253 7.4872472 7.2743141 19.817669 -4.6302415 -2222.253 0 913600 -2222.253 -2222.253 0.67637436 -0.20423778 1.2901857 0.94317512 -2222.253 0 913693 -2222.253 -2222.253 0.71623032 0.32550562 0.75473297 1.0684524 -2222.253 0 Loop time of 1.7362 on 1 procs for 430 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.25238226 -2222.25301191 -2222.25301191 Force two-norm initial, final = 1.32253 0.0012963 Force max component initial, final = 1.15595 0.00101368 Final line search alpha, max atom move = 1 0.00101368 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2703 | 1.2703 | 1.2703 | 0.0 | 73.17 Neigh | 0.29429 | 0.29429 | 0.29429 | 0.0 | 16.95 Comm | 0.036679 | 0.036679 | 0.036679 | 0.0 | 2.11 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.03 Other | | 0.1343 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 142 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913693 -2222.5271 -2222.5271 -1482.9128 1043.7203 -1547.5387 -3944.9201 -2222.5271 0 913700 -2222.5305 -2222.5305 -78.17511 -322.16707 -171.95546 259.5972 -2222.5305 0 913800 -2222.5321 -2222.5321 -188.31868 -166.08001 -310.56012 -88.3159 -2222.5321 0 913900 -2222.5321 -2222.5321 -2.8413531 -3.2886933 -3.4312005 -1.8041655 -2222.5321 0 914000 -2222.5321 -2222.5321 -1.688414 -1.2306016 -2.6701141 -1.1645263 -2222.5321 0 914100 -2222.5321 -2222.5321 -0.058945833 -0.28202823 -0.29831111 0.40350184 -2222.5321 0 914200 -2222.5321 -2222.5321 0.1610713 -0.087966903 0.12594342 0.44523737 -2222.5321 0 914300 -2222.5321 -2222.5321 0.034911731 -0.0055268436 0.0071102066 0.10315183 -2222.5321 0 914400 -2222.5321 -2222.5321 -0.0050449933 0.082474901 -0.12621955 0.028609667 -2222.5321 0 914500 -2222.5321 -2222.5321 -0.0074434962 -0.0015739465 -0.021143811 0.00038726851 -2222.5321 0 914600 -2222.5321 -2222.5321 -2.5960695e-06 -4.8584422e-05 3.1150196e-05 9.6460167e-06 -2222.5321 0 914700 -2222.5321 -2222.5321 4.2025155e-06 4.7726536e-06 5.6756618e-06 2.159231e-06 -2222.5321 0 914719 -2222.5321 -2222.5321 -1.1921638e-07 -1.7350897e-07 -1.1039198e-07 -7.374818e-08 -2222.5321 0 Loop time of 3.61984 on 1 procs for 1026 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.52707687 -2222.53212876 -2222.53212876 Force two-norm initial, final = 4.30724 4.23532e-10 Force max component initial, final = 3.74257 1.6459e-10 Final line search alpha, max atom move = 1 1.6459e-10 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8513 | 2.8513 | 2.8513 | 0.0 | 78.77 Neigh | 0.28123 | 0.28123 | 0.28123 | 0.0 | 7.77 Comm | 0.099306 | 0.099306 | 0.099306 | 0.0 | 2.74 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.03 Other | | 0.3865 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59759 ave 59759 max 59759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59759 Ave neighs/atom = 515.164 Neighbor list builds = 130 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914719 -2222.9823 -2222.9823 -2440.3564 1787.4177 -2632.2022 -6476.2848 -2222.9823 0 914800 -2222.9956 -2222.9956 -63.801491 -64.778591 13.226888 -139.85277 -2222.9956 0 914900 -2222.9958 -2222.9958 -6.4206594 -21.364597 -12.273975 14.376593 -2222.9958 0 915000 -2222.9958 -2222.9958 13.672833 44.463872 14.754875 -18.200249 -2222.9958 0 915100 -2222.9958 -2222.9958 0.34641191 -4.5545564 2.2825382 3.3112539 -2222.9958 0 915200 -2222.9958 -2222.9958 0.030232607 -0.21929194 0.1303335 0.17965626 -2222.9958 0 915300 -2222.9958 -2222.9958 -0.10302847 -0.19084943 0.065802847 -0.18403882 -2222.9958 0 915400 -2222.9958 -2222.9958 0.0015007302 0.024622697 -0.011350617 -0.0087698892 -2222.9958 0 915500 -2222.9958 -2222.9958 0.00015352274 0.00014618419 0.00016214509 0.00015223894 -2222.9958 0 915503 -2222.9958 -2222.9958 -3.5730102e-05 2.0793561e-05 -1.6385773e-05 -0.0001115981 -2222.9958 0 Loop time of 2.54647 on 1 procs for 784 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 = -2222.98226704 -2222.99577178 -2222.99577178 Force two-norm initial, final = 7.11214 1.18803e-07 Force max component initial, final = 6.14356 1.05867e-07 Final line search alpha, max atom move = 1 1.05867e-07 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7206 | 1.7206 | 1.7206 | 0.0 | 67.57 Neigh | 0.49134 | 0.49134 | 0.49134 | 0.0 | 19.29 Comm | 0.088539 | 0.088539 | 0.088539 | 0.0 | 3.48 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.04 Other | | 0.2449 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59767 ave 59767 max 59767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59767 Ave neighs/atom = 515.233 Neighbor list builds = 204 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 : 915503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915503 -2223.5943 -2223.5943 -3187.632 2561.3209 -3652.5629 -8471.6539 -2223.5943 0 915600 -2223.6179 -2223.6179 89.391757 -42.209765 49.164986 261.22005 -2223.6179 0 915700 -2223.6181 -2223.6181 -2.780852 121.49579 -106.11137 -23.726972 -2223.6181 0 915800 -2223.6181 -2223.6181 -2.4714939 -1.7348934 3.0598093 -8.7393975 -2223.6181 0 915900 -2223.6181 -2223.6181 -14.517974 11.655795 -3.1237728 -52.085945 -2223.6181 0 916000 -2223.6181 -2223.6181 -0.0020222122 0.012410243 0.081059216 -0.099536095 -2223.6181 0 916100 -2223.6181 -2223.6181 -0.074240678 -0.15494169 -0.11955959 0.051779247 -2223.6181 0 916173 -2223.6181 -2223.6181 0.023220632 0.02520884 0.044979616 -0.00052656046 -2223.6181 0 Loop time of 2.00507 on 1 procs for 670 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 = -2223.59427842 -2223.61809291 -2223.61809291 Force two-norm initial, final = 9.4343 5.51104e-05 Force max component initial, final = 8.03526 4.26568e-05 Final line search alpha, max atom move = 1 4.26568e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3518 | 1.3518 | 1.3518 | 0.0 | 67.42 Neigh | 0.40366 | 0.40366 | 0.40366 | 0.0 | 20.13 Comm | 0.056407 | 0.056407 | 0.056407 | 0.0 | 2.81 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.04 Other | | 0.1923 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59815 ave 59815 max 59815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59815 Ave neighs/atom = 515.647 Neighbor list builds = 234 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916173 -2224.3171 -2224.3171 -3797.886 3291.2906 -4660.9167 -10024.032 -2224.3171 0 916200 -2224.3466 -2224.3466 475.79438 -564.20906 1048.5319 943.0603 -2224.3466 0 916300 -2224.35 -2224.35 -41.70707 -52.696502 -67.007573 -5.4171366 -2224.35 0 916400 -2224.3501 -2224.3501 -1.4407621 11.969058 1.426142 -17.717487 -2224.3501 0 916500 -2224.3501 -2224.3501 -6.992663 -4.5361728 -15.474652 -0.96716456 -2224.3501 0 916600 -2224.3501 -2224.3501 -4.8431671 -7.1947098 2.4370848 -9.7718764 -2224.3501 0 916700 -2224.3501 -2224.3501 0.90235241 0.024060051 1.1289948 1.5540024 -2224.3501 0 916800 -2224.3501 -2224.3501 -0.48385034 -0.61665179 -0.61908637 -0.21581285 -2224.3501 0 916900 -2224.3501 -2224.3501 -0.010791338 -0.032572305 -0.022239208 0.022437498 -2224.3501 0 916938 -2224.3501 -2224.3501 -0.0070119331 -0.0027924974 -0.01168022 -0.0065630818 -2224.3501 0 Loop time of 3.02888 on 1 procs for 765 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.31710805 -2224.35009453 -2224.35009453 Force two-norm initial, final = 11.3376 3.888e-05 Force max component initial, final = 9.5059 1.10749e-05 Final line search alpha, max atom move = 1 1.10749e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0945 | 2.0945 | 2.0945 | 0.0 | 69.15 Neigh | 0.61036 | 0.61036 | 0.61036 | 0.0 | 20.15 Comm | 0.072799 | 0.072799 | 0.072799 | 0.0 | 2.40 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.03 Other | | 0.2501 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 258 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916938 -2225.0703 -2225.0703 -3815.5376 4191.1817 -5574.5863 -10063.208 -2225.0703 0 917000 -2225.104 -2225.104 63.95167 129.87634 107.43372 -45.455051 -2225.104 0 917100 -2225.1052 -2225.1052 -99.223588 -247.78786 6.4274802 -56.310389 -2225.1052 0 917200 -2225.1052 -2225.1052 -5.5031582 -4.6933738 -6.4926998 -5.3234011 -2225.1052 0 917300 -2225.1052 -2225.1052 2.73735 -0.86435943 3.6970949 5.3793146 -2225.1052 0 917400 -2225.1052 -2225.1052 -0.28454911 -0.31171124 1.0298673 -1.5718034 -2225.1052 0 917500 -2225.1052 -2225.1052 -0.040659137 -0.040716066 -0.075855321 -0.0054060238 -2225.1052 0 917600 -2225.1052 -2225.1052 -0.056227289 -0.071213627 -0.063232203 -0.034236038 -2225.1052 0 917700 -2225.1052 -2225.1052 0.00015335669 0.0015450184 0.00055693391 -0.0016418823 -2225.1052 0 917800 -2225.1052 -2225.1052 2.1232721e-05 0.00015348372 -0.00010775534 1.7969781e-05 -2225.1052 0 917900 -2225.1052 -2225.1052 -5.2057005e-07 -5.3443531e-07 -7.206938e-07 -3.0658105e-07 -2225.1052 0 917907 -2225.1052 -2225.1052 1.7600745e-07 -4.4434206e-07 5.2288937e-07 4.4947505e-07 -2225.1052 0 Loop time of 3.34945 on 1 procs for 969 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 = -2225.07026127 -2225.10520332 -2225.10520332 Force two-norm initial, final = 12.0069 9.18414e-10 Force max component initial, final = 9.54096 4.95707e-10 Final line search alpha, max atom move = 1 4.95707e-10 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4579 | 2.4579 | 2.4579 | 0.0 | 73.38 Neigh | 0.39984 | 0.39984 | 0.39984 | 0.0 | 11.94 Comm | 0.12018 | 0.12018 | 0.12018 | 0.0 | 3.59 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0012012 | 0.0012012 | 0.0012012 | 0.0 | 0.04 Other | | 0.37 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 192 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917907 -2225.7229 -2225.7229 -3300.3824 5057.2317 -6305.7757 -8652.6033 -2225.7229 0 918000 -2225.749 -2225.749 -54.869885 -56.136805 -55.408104 -53.064744 -2225.749 0 918100 -2225.7492 -2225.7492 -57.020066 -73.974621 -111.54471 14.459133 -2225.7492 0 918200 -2225.7492 -2225.7492 4.5098886 10.048157 -4.3871184 7.8686273 -2225.7492 0 918300 -2225.7492 -2225.7492 0.44908251 2.7618419 1.0398175 -2.4544119 -2225.7492 0 918400 -2225.7492 -2225.7492 1.9302203 1.4292913 2.6956392 1.6657303 -2225.7492 0 918500 -2225.7492 -2225.7492 0.00098718805 -0.0010085792 -0.00080190441 0.0047720478 -2225.7492 0 918600 -2225.7492 -2225.7492 -1.2246677e-05 1.7132818e-05 -5.7425263e-05 3.5524132e-06 -2225.7492 0 918696 -2225.7492 -2225.7492 -2.1477816e-08 3.7498493e-08 -9.8019218e-08 -3.9127214e-09 -2225.7492 0 Loop time of 2.94778 on 1 procs for 789 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.72289304 -2225.74918223 -2225.74918223 Force two-norm initial, final = 11.5297 2.22705e-10 Force max component initial, final = 8.20177 9.29121e-11 Final line search alpha, max atom move = 1 9.29121e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0798 | 2.0798 | 2.0798 | 0.0 | 70.55 Neigh | 0.44275 | 0.44275 | 0.44275 | 0.0 | 15.02 Comm | 0.14964 | 0.14964 | 0.14964 | 0.0 | 5.08 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.03 Other | | 0.2744 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 200 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918696 -2226.0872 -2226.0872 -1754.3864 6053.5829 -6659.7563 -4656.9859 -2226.0872 0 918700 -2226.0911 -2226.0911 4277.5221 6187.7941 1915.6505 4729.1218 -2226.0911 0 918800 -2226.0967 -2226.0967 -56.777762 19.309569 -2.2888376 -187.35402 -2226.0967 0 918900 -2226.0968 -2226.0968 -6.1260856 3.0607996 19.907417 -41.346473 -2226.0968 0 919000 -2226.0968 -2226.0968 -2.6085374 -1.3902947 -1.5643657 -4.8709516 -2226.0968 0 919100 -2226.0968 -2226.0968 -0.20583809 0.087064395 -0.68211891 -0.022459746 -2226.0968 0 919200 -2226.0968 -2226.0968 -0.31883152 -0.20480624 -0.25055431 -0.50113402 -2226.0968 0 919262 -2226.0968 -2226.0968 -0.020679912 -0.03677758 -0.018212765 -0.0070493902 -2226.0968 0 Loop time of 2.19707 on 1 procs for 566 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.08715265 -2226.09677084 -2226.09677084 Force two-norm initial, final = 9.72142 7.07066e-05 Force max component initial, final = 6.3116 3.48421e-05 Final line search alpha, max atom move = 1 3.48421e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4072 | 1.4072 | 1.4072 | 0.0 | 64.05 Neigh | 0.4698 | 0.4698 | 0.4698 | 0.0 | 21.38 Comm | 0.094741 | 0.094741 | 0.094741 | 0.0 | 4.31 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.03 Other | | 0.2245 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 200 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919262 -2225.9518 -2225.9518 749.05838 6753.2645 -6507.9316 2001.8422 -2225.9518 0 919300 -2225.956 -2225.956 -52.681125 -61.883329 -41.558242 -54.601804 -2225.956 0 919400 -2225.9563 -2225.9563 255.42875 455.74618 213.15657 97.383493 -2225.9563 0 919500 -2225.9563 -2225.9563 2.9670356 3.1572804 -2.5007292 8.2445555 -2225.9563 0 919600 -2225.9563 -2225.9563 -2.4784505 3.0523816 -1.892582 -8.5951512 -2225.9563 0 919700 -2225.9563 -2225.9563 0.23538781 0.6694776 0.041947006 -0.0052611868 -2225.9563 0 919800 -2225.9563 -2225.9563 0.070079308 0.0059725709 0.032568753 0.1716966 -2225.9563 0 919900 -2225.9563 -2225.9563 0.098418478 -0.023519991 0.034417714 0.28435771 -2225.9563 0 919939 -2225.9563 -2225.9563 -0.11289692 -0.015426211 -0.058157614 -0.26510694 -2225.9563 0 Loop time of 2.57269 on 1 procs for 677 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.95175329 -2225.95634674 -2225.95634674 Force two-norm initial, final = 9.13579 0.000290415 Force max component initial, final = 6.39961 0.00025122 Final line search alpha, max atom move = 1 0.00025122 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9349 | 1.9349 | 1.9349 | 0.0 | 75.21 Neigh | 0.35289 | 0.35289 | 0.35289 | 0.0 | 13.72 Comm | 0.13392 | 0.13392 | 0.13392 | 0.0 | 5.21 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.03 Other | | 0.15 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 164 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919939 -2225.175 -2225.175 4028.638 6970.3103 -5752.9146 10868.518 -2225.175 0 920000 -2225.213 -2225.213 322.19351 796.68883 346.40935 -176.51766 -2225.213 0 920100 -2225.2144 -2225.2144 76.997379 36.055465 40.425729 154.51094 -2225.2144 0 920200 -2225.2145 -2225.2145 5.1981973 43.511347 -34.428497 6.5117419 -2225.2145 0 920300 -2225.2145 -2225.2145 -2.8900421 -2.3294672 -8.0856266 1.7449674 -2225.2145 0 920400 -2225.2145 -2225.2145 -2.6935598 2.9394487 -5.3213174 -5.6988107 -2225.2145 0 920500 -2225.2145 -2225.2145 -0.79695005 -0.67916435 -0.47084696 -1.2408389 -2225.2145 0 920600 -2225.2145 -2225.2145 0.10553102 -0.26345369 0.28368881 0.29635794 -2225.2145 0 920620 -2225.2145 -2225.2145 -0.044593739 -0.089939339 0.020248153 -0.064090031 -2225.2145 0 Loop time of 2.686 on 1 procs for 681 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.17502413 -2225.21452762 -2225.21452762 Force two-norm initial, final = 13.8359 0.000141234 Force max component initial, final = 10.2998 8.52345e-05 Final line search alpha, max atom move = 1 8.52345e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8023 | 1.8023 | 1.8023 | 0.0 | 67.10 Neigh | 0.57779 | 0.57779 | 0.57779 | 0.0 | 21.51 Comm | 0.09693 | 0.09693 | 0.09693 | 0.0 | 3.61 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.03 Other | | 0.208 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59766 ave 59766 max 59766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59766 Ave neighs/atom = 515.224 Neighbor list builds = 240 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920620 -2223.7894 -2223.7894 7402.5665 6479.3337 -4532.8049 20261.171 -2223.7894 0 920700 -2223.9075 -2223.9075 -387.88053 -97.689168 -800.08381 -265.8686 -2223.9075 0 920800 -2223.9089 -2223.9089 0.18620967 111.30319 73.788641 -184.5332 -2223.9089 0 920900 -2223.909 -2223.909 -5.2608044 2.9192752 7.223429 -25.925117 -2223.909 0 921000 -2223.909 -2223.909 -0.33518274 0.28905142 0.85083413 -2.1454338 -2223.909 0 921100 -2223.909 -2223.909 -2.4836838 -2.0081092 -3.0339459 -2.4089963 -2223.909 0 921200 -2223.909 -2223.909 0.64183101 0.28608411 1.1519291 0.4874798 -2223.909 0 921300 -2223.909 -2223.909 0.17306923 0.74362648 -0.1600597 -0.064359092 -2223.909 0 921400 -2223.909 -2223.909 0.018251712 0.035495891 0.0063563867 0.012902857 -2223.909 0 921500 -2223.909 -2223.909 0.00023209953 0.00010624568 0.0026160531 -0.0020260002 -2223.909 0 921600 -2223.909 -2223.909 3.1649993e-05 6.1106398e-05 -4.8516034e-05 8.2359614e-05 -2223.909 0 921657 -2223.909 -2223.909 -5.2171741e-07 2.1889133e-06 1.789201e-06 -5.5432665e-06 -2223.909 0 Loop time of 3.78695 on 1 procs for 1037 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 = -2223.78940356 -2223.90904594 -2223.90904594 Force two-norm initial, final = 21.5402 1.07806e-08 Force max component initial, final = 19.2048 5.25366e-09 Final line search alpha, max atom move = 1 5.25366e-09 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7254 | 2.7254 | 2.7254 | 0.0 | 71.97 Neigh | 0.43479 | 0.43479 | 0.43479 | 0.0 | 11.48 Comm | 0.15747 | 0.15747 | 0.15747 | 0.0 | 4.16 Output | 0.011022 | 0.011022 | 0.011022 | 0.0 | 0.29 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.03 Other | | 0.457 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 183 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921657 -2222.0019 -2222.0019 9865.5369 5174.2306 -3246.7104 27669.09 -2222.0019 0 921700 -2222.2018 -2222.2018 -2024.9322 -3628.3127 -895.8818 -1550.6022 -2222.2018 0 921800 -2222.2096 -2222.2096 223.90828 284.95843 142.02685 244.73958 -2222.2096 0 921900 -2222.21 -2222.21 6.2739346 -23.714196 20.769697 21.766303 -2222.21 0 922000 -2222.21 -2222.21 -2.5205575 9.4974144 -0.81677517 -16.242312 -2222.21 0 922100 -2222.21 -2222.21 -11.404551 -27.912555 -24.875394 18.574294 -2222.21 0 922200 -2222.21 -2222.21 -0.268195 -0.54650247 0.24051406 -0.49859658 -2222.21 0 922300 -2222.21 -2222.21 -0.0025849437 -0.010423877 -0.0036870612 0.0063561073 -2222.21 0 922400 -2222.21 -2222.21 0.00068678297 0.00082813136 0.00069745245 0.00053476511 -2222.21 0 922462 -2222.21 -2222.21 -4.7041771e-08 9.6593206e-07 -2.5076872e-06 1.4006298e-06 -2222.21 0 Loop time of 3.16645 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 = -2222.00193787 -2222.210041 -2222.210041 Force two-norm initial, final = 28.1547 2.88774e-09 Force max component initial, final = 26.2364 2.37926e-09 Final line search alpha, max atom move = 1 2.37926e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1024 | 2.1024 | 2.1024 | 0.0 | 66.40 Neigh | 0.64464 | 0.64464 | 0.64464 | 0.0 | 20.36 Comm | 0.12885 | 0.12885 | 0.12885 | 0.0 | 4.07 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.03 Other | | 0.2893 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 Neighbor list builds = 316 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922462 -2220.0647 -2220.0647 11296.097 3640.0961 -2059.3252 32307.521 -2220.0647 0 922500 -2220.3183 -2220.3183 2309.7027 4329.1006 897.51836 1702.489 -2220.3183 0 922600 -2220.3313 -2220.3313 138.89708 170.16754 124.5778 121.94589 -2220.3313 0 922700 -2220.3317 -2220.3317 36.889179 36.054351 -72.779236 147.39242 -2220.3317 0 922800 -2220.3317 -2220.3317 19.212068 35.610811 -18.99562 41.021014 -2220.3317 0 922900 -2220.3317 -2220.3317 0.56626157 -5.0761449 7.2140743 -0.43914467 -2220.3317 0 923000 -2220.3317 -2220.3317 0.21924664 0.46663714 0.85432522 -0.66322245 -2220.3317 0 923100 -2220.3317 -2220.3317 0.0029673881 -0.0032667687 -0.0018807189 0.014049652 -2220.3317 0 923103 -2220.3317 -2220.3317 -0.089341996 -0.11503975 -0.15736481 0.0043785642 -2220.3317 0 Loop time of 2.48487 on 1 procs for 641 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 = -2220.06470613 -2220.33168677 -2220.33168677 Force two-norm initial, final = 32.3616 0.000185866 Force max component initial, final = 30.6503 0.000149385 Final line search alpha, max atom move = 1 0.000149385 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.684 | 1.684 | 1.684 | 0.0 | 67.77 Neigh | 0.52935 | 0.52935 | 0.52935 | 0.0 | 21.30 Comm | 0.10038 | 0.10038 | 0.10038 | 0.0 | 4.04 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.03 Other | | 0.1702 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 Neighbor list builds = 274 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923103 -2218.1717 -2218.1717 11387.003 1956.6073 -1231.7648 33436.166 -2218.1717 0 923200 -2218.4469 -2218.4469 -221.61434 739.52816 -973.28413 -431.08706 -2218.4469 0 923300 -2218.4503 -2218.4503 -36.309051 -73.448645 -1.8767713 -33.601738 -2218.4503 0 923400 -2218.4504 -2218.4504 -44.617377 2.3458577 -80.04749 -56.150499 -2218.4504 0 923500 -2218.4504 -2218.4504 -5.822293 -3.3400794 -6.3742838 -7.7525158 -2218.4504 0 923600 -2218.4504 -2218.4504 3.3534758 -0.33894814 6.4942672 3.9051082 -2218.4504 0 923700 -2218.4504 -2218.4504 -0.32688825 0.076539506 -0.83030845 -0.2268958 -2218.4504 0 923758 -2218.4504 -2218.4504 -0.44873269 -0.66361151 -0.14952152 -0.53306504 -2218.4504 0 Loop time of 2.40582 on 1 procs for 655 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.17166032 -2218.45037512 -2218.45037512 Force two-norm initial, final = 33.2941 0.00101084 Force max component initial, final = 31.7402 0.000630429 Final line search alpha, max atom move = 1 0.000630429 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6217 | 1.6217 | 1.6217 | 0.0 | 67.41 Neigh | 0.5373 | 0.5373 | 0.5373 | 0.0 | 22.33 Comm | 0.04931 | 0.04931 | 0.04931 | 0.0 | 2.05 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.03 Other | | 0.1965 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 235 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923758 -2216.4234 -2216.4234 10815.788 735.93333 -687.23019 32398.662 -2216.4234 0 923800 -2216.669 -2216.669 139.26338 44.840428 35.689609 337.2601 -2216.669 0 923900 -2216.6798 -2216.6798 2.5925653 402.07592 -196.8794 -197.41882 -2216.6798 0 924000 -2216.6803 -2216.6803 28.17733 40.187151 61.590864 -17.246023 -2216.6803 0 924100 -2216.6803 -2216.6803 6.8746238 -18.094612 25.925233 12.79325 -2216.6803 0 924200 -2216.6803 -2216.6803 0.42068625 0.21603086 1.0095344 0.036493487 -2216.6803 0 924300 -2216.6803 -2216.6803 -0.76039079 -0.50162017 -0.17948152 -1.6000707 -2216.6803 0 924400 -2216.6803 -2216.6803 -0.1148874 -0.22415134 -0.29376873 0.17325789 -2216.6803 0 924500 -2216.6803 -2216.6803 0.006348945 0.0082877468 0.0044714167 0.0062876714 -2216.6803 0 924600 -2216.6803 -2216.6803 2.1823903e-05 0.00018097138 0.00021607096 -0.00033157062 -2216.6803 0 924671 -2216.6803 -2216.6803 -3.5745569e-07 -5.0541319e-06 -3.2414027e-06 7.2231675e-06 -2216.6803 0 Loop time of 3.31384 on 1 procs for 913 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.42336495 -2216.68032303 -2216.68032303 Force two-norm initial, final = 32.1804 9.01568e-09 Force max component initial, final = 30.775 6.86079e-09 Final line search alpha, max atom move = 1 6.86079e-09 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2754 | 2.2754 | 2.2754 | 0.0 | 68.66 Neigh | 0.63239 | 0.63239 | 0.63239 | 0.0 | 19.08 Comm | 0.15061 | 0.15061 | 0.15061 | 0.0 | 4.54 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.03 Other | | 0.2542 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 265 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924671 -2214.8631 -2214.8631 9847.8429 -146.64147 -293.27053 29983.441 -2214.8631 0 924700 -2215.063 -2215.063 2868.4492 2527.8499 768.71794 5308.7798 -2215.063 0 924800 -2215.0814 -2215.0814 -41.775046 -322.62554 428.77884 -231.47844 -2215.0814 0 924900 -2215.0817 -2215.0817 -53.850522 -137.706 -5.8682559 -17.977309 -2215.0817 0 925000 -2215.0818 -2215.0818 0.88596398 4.7681266 -4.4150407 2.3048061 -2215.0818 0 925100 -2215.0818 -2215.0818 1.2898293 1.0761252 3.6089438 -0.81558123 -2215.0818 0 925200 -2215.0818 -2215.0818 0.0054147541 0.023482561 0.11811778 -0.12535608 -2215.0818 0 925300 -2215.0818 -2215.0818 -0.021392649 8.0759396e-05 0.017182634 -0.081441342 -2215.0818 0 925303 -2215.0818 -2215.0818 0.034138307 0.031235687 0.12552927 -0.054350037 -2215.0818 0 Loop time of 2.38082 on 1 procs for 632 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 = -2214.86305087 -2215.08175998 -2215.08175998 Force two-norm initial, final = 29.7479 0.000136896 Force max component initial, final = 28.4988 0.000119378 Final line search alpha, max atom move = 1 0.000119378 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5086 | 1.5086 | 1.5086 | 0.0 | 63.36 Neigh | 0.54843 | 0.54843 | 0.54843 | 0.0 | 23.04 Comm | 0.10546 | 0.10546 | 0.10546 | 0.0 | 4.43 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.03 Other | | 0.2175 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59768 ave 59768 max 59768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59768 Ave neighs/atom = 515.241 Neighbor list builds = 253 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 : 925303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925303 -2213.5061 -2213.5061 8698.4169 -638.96489 -115.41447 26849.63 -2213.5061 0 925400 -2213.6795 -2213.6795 94.295929 473.93606 540.75239 -731.80066 -2213.6795 0 925500 -2213.6808 -2213.6808 -119.56746 -137.23907 -241.45818 19.99486 -2213.6808 0 925600 -2213.681 -2213.681 18.899063 -22.384922 71.116919 7.9651911 -2213.681 0 925700 -2213.681 -2213.681 -1.7222323 -1.3182283 -2.1161133 -1.7323551 -2213.681 0 925800 -2213.681 -2213.681 0.41795893 0.18628602 1.1317121 -0.064121275 -2213.681 0 925843 -2213.681 -2213.681 0.31905728 0.26713024 0.47123144 0.21881014 -2213.681 0 Loop time of 2.06479 on 1 procs for 540 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.50613971 -2213.680951 -2213.680951 Force two-norm initial, final = 26.6239 0.000577161 Force max component initial, final = 25.5356 0.000448389 Final line search alpha, max atom move = 1 0.000448389 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3401 | 1.3401 | 1.3401 | 0.0 | 64.90 Neigh | 0.47968 | 0.47968 | 0.47968 | 0.0 | 23.23 Comm | 0.0846 | 0.0846 | 0.0846 | 0.0 | 4.10 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.016726 | 0.016726 | 0.016726 | 0.0 | 0.81 Other | | 0.1436 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59768 ave 59768 max 59768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59768 Ave neighs/atom = 515.241 Neighbor list builds = 224 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925843 -2213.6811 -2213.6811 -0.50231112 0.085545685 0.76410201 -2.356581 -2213.6811 0 925900 -2213.6811 -2213.6811 -0.00078331631 -0.0056840777 -0.024901563 0.028235691 -2213.6811 0 926000 -2213.6811 -2213.6811 1.3090283e-05 1.6607811e-05 1.7785227e-05 4.8778105e-06 -2213.6811 0 926045 -2213.6811 -2213.6811 -2.2919737e-06 -5.6626612e-06 -1.7618546e-06 5.4859455e-07 -2213.6811 0 Loop time of 0.630984 on 1 procs for 202 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.68109889 -2213.6810989 -2213.6810989 Force two-norm initial, final = 0.00245763 7.47773e-09 Force max component initial, final = 0.00224249 5.38851e-09 Final line search alpha, max atom move = 1 5.38851e-09 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5537 | 0.5537 | 0.5537 | 0.0 | 87.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043068 | 0.043068 | 0.043068 | 0.0 | 6.83 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.04 Other | | 0.03392 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59769 ave 59769 max 59769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59769 Ave neighs/atom = 515.25 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 : 926045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926045 -2212.3486 -2212.3486 7470.7205 -1002.1211 4.6130154 23409.67 -2212.3486 0 926100 -2212.4745 -2212.4745 -371.82514 -1358.9699 -468.27926 711.77375 -2212.4745 0 926200 -2212.4815 -2212.4815 -141.89541 -557.7279 -600.77394 732.81561 -2212.4815 0 926300 -2212.4818 -2212.4818 6.6283084 -29.905557 13.224693 36.56579 -2212.4818 0 926400 -2212.4818 -2212.4818 -5.7168295 -9.6341079 -0.30529649 -7.2110841 -2212.4818 0 926500 -2212.4818 -2212.4818 0.35586438 0.61625369 0.2599897 0.19134976 -2212.4818 0 926600 -2212.4818 -2212.4818 -0.24471771 -0.78152208 0.59804101 -0.55067207 -2212.4818 0 926635 -2212.4818 -2212.4818 0.049186848 0.043693306 0.052893216 0.050974021 -2212.4818 0 Loop time of 2.2464 on 1 procs for 590 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.3486432 -2212.48178938 -2212.48178938 Force two-norm initial, final = 23.2084 0.000113819 Force max component initial, final = 22.2763 5.03547e-05 Final line search alpha, max atom move = 1 5.03547e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5256 | 1.5256 | 1.5256 | 0.0 | 67.91 Neigh | 0.42394 | 0.42394 | 0.42394 | 0.0 | 18.87 Comm | 0.1202 | 0.1202 | 0.1202 | 0.0 | 5.35 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.03 Other | | 0.1758 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59771 ave 59771 max 59771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59771 Ave neighs/atom = 515.267 Neighbor list builds = 217 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926635 -2211.3819 -2211.3819 6214.5928 -1130.5138 62.141109 19712.151 -2211.3819 0 926700 -2211.4762 -2211.4762 -77.211583 -95.028241 -84.15228 -52.454227 -2211.4762 0 926800 -2211.4777 -2211.4777 20.271118 42.10197 33.352539 -14.641156 -2211.4777 0 926900 -2211.4777 -2211.4777 -4.1751557 -4.8203777 -0.31090435 -7.3941851 -2211.4777 0 927000 -2211.4777 -2211.4777 0.90721891 0.97923539 1.3625976 0.37982372 -2211.4777 0 927100 -2211.4777 -2211.4777 0.3545934 -0.25145642 0.66321423 0.65202241 -2211.4777 0 927200 -2211.4777 -2211.4777 0.054219621 0.13327455 0.017236768 0.01214754 -2211.4777 0 927300 -2211.4777 -2211.4777 0.023500501 0.043775809 0.0082861227 0.018439572 -2211.4777 0 927400 -2211.4777 -2211.4777 0.0021012643 0.0018739726 0.0020530626 0.0023767577 -2211.4777 0 927500 -2211.4777 -2211.4777 1.2704266e-06 -8.9032518e-06 7.5282357e-06 5.1862959e-06 -2211.4777 0 927590 -2211.4777 -2211.4777 -4.1569898e-09 -1.2352673e-07 -4.887778e-07 5.9983357e-07 -2211.4777 0 Loop time of 3.25022 on 1 procs for 955 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.38194468 -2211.47774014 -2211.47774014 Force two-norm initial, final = 19.5534 7.64804e-10 Force max component initial, final = 18.7671 5.71078e-10 Final line search alpha, max atom move = 1 5.71078e-10 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5379 | 2.5379 | 2.5379 | 0.0 | 78.08 Neigh | 0.35801 | 0.35801 | 0.35801 | 0.0 | 11.01 Comm | 0.11958 | 0.11958 | 0.11958 | 0.0 | 3.68 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.03 Other | | 0.2335 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 209 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927590 -2210.5939 -2210.5939 4995.5533 -1186.493 33.073365 16140.079 -2210.5939 0 927600 -2210.6459 -2210.6459 1361.7746 2632.4379 -1532.9502 2985.836 -2210.6459 0 927700 -2210.6588 -2210.6588 -25.72151 37.366946 -76.973874 -37.557601 -2210.6588 0 927800 -2210.659 -2210.659 -16.959558 -20.889529 -2.6547501 -27.334395 -2210.659 0 927900 -2210.659 -2210.659 4.1359178 1.1459198 1.3990072 9.8628265 -2210.659 0 928000 -2210.659 -2210.659 -0.6701596 -1.2399318 -0.04439501 -0.72615197 -2210.659 0 928100 -2210.659 -2210.659 -0.62254581 -1.4554488 0.17009498 -0.58228359 -2210.659 0 928200 -2210.659 -2210.659 0.34900085 0.44343064 0.41034456 0.19322734 -2210.659 0 928300 -2210.659 -2210.659 0.3737922 0.35024025 0.45768541 0.31345093 -2210.659 0 928331 -2210.659 -2210.659 -0.0082376581 0.0020018205 -0.023140949 -0.0035738459 -2210.659 0 Loop time of 2.58862 on 1 procs for 741 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.59390278 -2210.65903399 -2210.65903399 Force two-norm initial, final = 16.022 3.59266e-05 Force max component initial, final = 15.3729 2.2048e-05 Final line search alpha, max atom move = 1 2.2048e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8885 | 1.8885 | 1.8885 | 0.0 | 72.95 Neigh | 0.44863 | 0.44863 | 0.44863 | 0.0 | 17.33 Comm | 0.067034 | 0.067034 | 0.067034 | 0.0 | 2.59 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.03 Other | | 0.1835 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 204 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928331 -2209.9745 -2209.9745 3887.3985 -1063.7363 17.42499 12708.507 -2209.9745 0 928400 -2210.0148 -2210.0148 -135.19201 -427.29335 431.22265 -409.50533 -2210.0148 0 928500 -2210.0155 -2210.0155 9.205986 40.290676 -23.672595 10.999877 -2210.0155 0 928600 -2210.0155 -2210.0155 -19.526979 -24.995386 8.898714 -42.484264 -2210.0155 0 928700 -2210.0155 -2210.0155 0.50998872 0.43813278 -0.013435726 1.1052691 -2210.0155 0 928800 -2210.0155 -2210.0155 -0.016156633 -0.0079249353 0.042088528 -0.082633492 -2210.0155 0 928900 -2210.0155 -2210.0155 0.0014929608 -0.0010716129 -0.014413071 0.019963567 -2210.0155 0 929000 -2210.0155 -2210.0155 0.0001233469 0.0034431124 -0.0015399994 -0.0015330722 -2210.0155 0 929100 -2210.0155 -2210.0155 -1.1592171e-06 -1.7019187e-06 1.1845585e-06 -2.9602911e-06 -2210.0155 0 929156 -2210.0155 -2210.0155 4.5945107e-09 6.9010946e-08 -3.8479971e-08 -1.6747443e-08 -2210.0155 0 Loop time of 2.83967 on 1 procs for 825 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.9745438 -2210.01553425 -2210.01553425 Force two-norm initial, final = 12.6222 2.48091e-10 Force max component initial, final = 12.1087 6.57746e-11 Final line search alpha, max atom move = 1 6.57746e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0351 | 2.0351 | 2.0351 | 0.0 | 71.67 Neigh | 0.42268 | 0.42268 | 0.42268 | 0.0 | 14.88 Comm | 0.13096 | 0.13096 | 0.13096 | 0.0 | 4.61 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.03 Other | | 0.2498 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59651 ave 59651 max 59651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59651 Ave neighs/atom = 514.233 Neighbor list builds = 186 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929156 -2209.5152 -2209.5152 2869.1129 -814.2759 63.566974 9358.0476 -2209.5152 0 929200 -2209.537 -2209.537 89.077906 125.95491 69.771849 71.506959 -2209.537 0 929300 -2209.538 -2209.538 -79.313729 -62.592647 4.0049835 -179.35352 -2209.538 0 929400 -2209.5381 -2209.5381 17.856535 5.7404027 31.746315 16.082888 -2209.5381 0 929500 -2209.5381 -2209.5381 -4.4694175 -0.28126904 -7.8280021 -5.2989813 -2209.5381 0 929600 -2209.5381 -2209.5381 -0.30123898 -0.31059351 0.11055763 -0.70368105 -2209.5381 0 929695 -2209.5381 -2209.5381 -0.13355814 -0.27154641 -0.10867112 -0.020456885 -2209.5381 0 Loop time of 2.05384 on 1 procs for 539 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 = -2209.5151992 -2209.53806659 -2209.53806659 Force two-norm initial, final = 9.30083 0.000309962 Force max component initial, final = 8.91896 0.000258866 Final line search alpha, max atom move = 1 0.000258866 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4268 | 1.4268 | 1.4268 | 0.0 | 69.47 Neigh | 0.35548 | 0.35548 | 0.35548 | 0.0 | 17.31 Comm | 0.09769 | 0.09769 | 0.09769 | 0.0 | 4.76 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.03 Other | | 0.1731 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 198 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929695 -2209.2093 -2209.2093 1951.6802 -483.90501 62.482416 6276.463 -2209.2093 0 929700 -2209.2155 -2209.2155 -4511.8194 -4236.4856 -3841.2783 -5457.6944 -2209.2155 0 929800 -2209.2196 -2209.2196 -331.34072 -440.18461 -398.42093 -155.41664 -2209.2196 0 929900 -2209.2197 -2209.2197 -9.7114295 -31.219854 0.69656551 1.3889999 -2209.2197 0 930000 -2209.2197 -2209.2197 4.4036512 -3.9394288 11.125561 6.0248208 -2209.2197 0 930100 -2209.2197 -2209.2197 -0.65440861 -2.2830611 -1.5387301 1.8585654 -2209.2197 0 930200 -2209.2197 -2209.2197 -0.63418927 -0.46794106 -2.5851567 1.1505299 -2209.2197 0 930300 -2209.2197 -2209.2197 1.6068461e-06 -1.0185628e-05 1.5647914e-05 -6.4174761e-07 -2209.2197 0 930400 -2209.2197 -2209.2197 9.1355693e-08 5.1618061e-09 1.1070789e-07 1.5819738e-07 -2209.2197 0 930459 -2209.2197 -2209.2197 -8.6604026e-08 4.207846e-10 -1.0877532e-07 -1.5145754e-07 -2209.2197 0 Loop time of 2.63891 on 1 procs for 764 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.20930543 -2209.21973024 -2209.21973024 Force two-norm initial, final = 6.23115 1.88183e-10 Force max component initial, final = 5.98326 1.44383e-10 Final line search alpha, max atom move = 1 1.44383e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9103 | 1.9103 | 1.9103 | 0.0 | 72.39 Neigh | 0.41332 | 0.41332 | 0.41332 | 0.0 | 15.66 Comm | 0.09183 | 0.09183 | 0.09183 | 0.0 | 3.48 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.03 Other | | 0.2224 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7934 ave 7934 max 7934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59712 ave 59712 max 59712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59712 Ave neighs/atom = 514.759 Neighbor list builds = 184 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930459 -2209.0523 -2209.0523 965.89813 -275.81738 14.548959 3158.9628 -2209.0523 0 930500 -2209.055 -2209.055 408.44523 630.23163 252.58895 342.5151 -2209.055 0 930600 -2209.0551 -2209.0551 -3.2913497 -6.0627722 -4.1682152 0.35693851 -2209.0551 0 930700 -2209.0551 -2209.0551 6.3007518 -0.81629019 -5.0387845 24.75733 -2209.0551 0 930800 -2209.0552 -2209.0552 -0.63621184 -0.97979932 0.86448584 -1.793322 -2209.0552 0 930861 -2209.0552 -2209.0552 -0.22169129 0.70110118 -0.70998038 -0.65619467 -2209.0552 0 Loop time of 1.55052 on 1 procs for 402 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.05228273 -2209.0551502 -2209.0551502 Force two-norm initial, final = 3.14741 0.00116324 Force max component initial, final = 3.01184 0.000676961 Final line search alpha, max atom move = 1 0.000676961 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0149 | 1.0149 | 1.0149 | 0.0 | 65.46 Neigh | 0.36533 | 0.36533 | 0.36533 | 0.0 | 23.56 Comm | 0.051499 | 0.051499 | 0.051499 | 0.0 | 3.32 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.03 Other | | 0.1182 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 Neighbor list builds = 161 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 : 930861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930861 -2209.0411 -2209.0411 81.593585 34.333545 -55.211384 265.65859 -2209.0411 0 930900 -2209.0413 -2209.0413 3.8640618 -27.756691 27.802208 11.546668 -2209.0413 0 931000 -2209.0413 -2209.0413 -6.9634324 -6.3383615 -8.219937 -6.3319986 -2209.0413 0 931100 -2209.0413 -2209.0413 0.63532745 1.1425274 0.064325192 0.69912978 -2209.0413 0 931129 -2209.0413 -2209.0413 0.24222314 0.87868241 0.40708646 -0.55909944 -2209.0413 0 Loop time of 1.05232 on 1 procs for 268 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 = -2209.04109809 -2209.04130899 -2209.04130899 Force two-norm initial, final = 0.347631 0.00111281 Force max component initial, final = 0.253305 0.000837827 Final line search alpha, max atom move = 1 0.000837827 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70501 | 0.70501 | 0.70501 | 0.0 | 67.00 Neigh | 0.21065 | 0.21065 | 0.21065 | 0.0 | 20.02 Comm | 0.049254 | 0.049254 | 0.049254 | 0.0 | 4.68 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.03 Other | | 0.087 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59664 ave 59664 max 59664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59664 Ave neighs/atom = 514.345 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931129 -2209.1758 -2209.1758 -815.64094 224.03664 -83.140532 -2587.8189 -2209.1758 0 931200 -2209.1778 -2209.1778 -9.8431171 -133.63527 209.23057 -105.12465 -2209.1778 0 931300 -2209.1779 -2209.1779 13.446765 27.217472 13.758659 -0.63583724 -2209.1779 0 931400 -2209.1779 -2209.1779 -10.650753 -56.794176 -9.2311705 34.073089 -2209.1779 0 931500 -2209.1779 -2209.1779 -0.11039429 0.042692641 -0.3254295 -0.048446018 -2209.1779 0 931600 -2209.1779 -2209.1779 -0.89115673 -0.86249661 -0.67153309 -1.1394405 -2209.1779 0 931700 -2209.1779 -2209.1779 0.11421283 -0.0010308042 0.14716797 0.19650131 -2209.1779 0 931715 -2209.1779 -2209.1779 -0.022332896 -0.047712968 -0.075103088 0.055817369 -2209.1779 0 Loop time of 2.27414 on 1 procs for 586 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.17583937 -2209.17788678 -2209.17788678 Force two-norm initial, final = 2.57986 0.000101995 Force max component initial, final = 2.4675 7.16071e-05 Final line search alpha, max atom move = 1 7.16071e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4725 | 1.4725 | 1.4725 | 0.0 | 64.75 Neigh | 0.51755 | 0.51755 | 0.51755 | 0.0 | 22.76 Comm | 0.063026 | 0.063026 | 0.063026 | 0.0 | 2.77 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.03 Other | | 0.2202 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 Neighbor list builds = 230 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931715 -2209.4593 -2209.4593 -1681.3881 411.92736 -65.86769 -5390.224 -2209.4593 0 931800 -2209.4675 -2209.4675 -77.873426 -312.39782 18.949659 59.827879 -2209.4675 0 931900 -2209.4676 -2209.4676 -27.915319 1.2502014 -72.098546 -12.897612 -2209.4676 0 932000 -2209.4676 -2209.4676 2.125883 5.7443084 -0.21374545 0.84708589 -2209.4676 0 932100 -2209.4676 -2209.4676 -2.4968855 3.1638144 -1.8040034 -8.8504675 -2209.4676 0 932200 -2209.4676 -2209.4676 0.22446196 0.73125996 0.063055346 -0.12092942 -2209.4676 0 932300 -2209.4676 -2209.4676 0.051953803 0.053497846 0.051473964 0.0508896 -2209.4676 0 932362 -2209.4676 -2209.4676 0.0018757032 0.0021981061 0.0041695306 -0.00074052705 -2209.4676 0 Loop time of 2.34465 on 1 procs for 647 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.45926675 -2209.46762176 -2209.46762176 Force two-norm initial, final = 5.35278 1.28643e-05 Force max component initial, final = 5.13927 3.97492e-06 Final line search alpha, max atom move = 1 3.97492e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6191 | 1.6191 | 1.6191 | 0.0 | 69.06 Neigh | 0.38551 | 0.38551 | 0.38551 | 0.0 | 16.44 Comm | 0.10623 | 0.10623 | 0.10623 | 0.0 | 4.53 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.03 Other | | 0.2329 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59656 ave 59656 max 59656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59656 Ave neighs/atom = 514.276 Neighbor list builds = 190 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932362 -2209.8962 -2209.8962 -2485.1383 679.23383 -40.285148 -8094.3634 -2209.8962 0 932400 -2209.914 -2209.914 107.04398 158.76884 181.8256 -19.4625 -2209.914 0 932500 -2209.9153 -2209.9153 -0.11142503 -23.401859 25.61978 -2.5521963 -2209.9153 0 932600 -2209.9153 -2209.9153 2.1284008 -5.215177 1.014466 10.585913 -2209.9153 0 932700 -2209.9153 -2209.9153 -6.1850582 -1.6984818 -8.8722288 -7.9844641 -2209.9153 0 932800 -2209.9153 -2209.9153 1.4018384 2.1172768 0.34643638 1.741802 -2209.9153 0 932900 -2209.9153 -2209.9153 0.22247272 0.89745643 -0.51774592 0.28770765 -2209.9153 0 933000 -2209.9153 -2209.9153 -0.25810598 0.046644178 -1.0799338 0.25897172 -2209.9153 0 933100 -2209.9153 -2209.9153 0.11769786 0.029054061 0.29650855 0.027530966 -2209.9153 0 933200 -2209.9153 -2209.9153 0.051879517 0.019302747 0.087915326 0.048420476 -2209.9153 0 933300 -2209.9153 -2209.9153 0.00042526668 -0.0043154937 -0.00060224545 0.0061935392 -2209.9153 0 933400 -2209.9153 -2209.9153 0.00051072134 0.0010062321 -0.00042181296 0.0009477449 -2209.9153 0 933500 -2209.9153 -2209.9153 -2.2591806e-06 -1.6832095e-05 -1.2126678e-05 2.2181232e-05 -2209.9153 0 933586 -2209.9153 -2209.9153 1.2973718e-07 6.6849153e-07 -3.0902495e-08 -2.483775e-07 -2209.9153 0 Loop time of 4.07873 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 = -2209.89621736 -2209.91534815 -2209.91534815 Force two-norm initial, final = 8.04206 6.83909e-10 Force max component initial, final = 7.71645 6.37141e-10 Final line search alpha, max atom move = 1 6.37141e-10 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1422 | 3.1422 | 3.1422 | 0.0 | 77.04 Neigh | 0.39595 | 0.39595 | 0.39595 | 0.0 | 9.71 Comm | 0.14745 | 0.14745 | 0.14745 | 0.0 | 3.62 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.01 Modify | 0.0013638 | 0.0013638 | 0.0013638 | 0.0 | 0.03 Other | | 0.3914 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59632 ave 59632 max 59632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59632 Ave neighs/atom = 514.069 Neighbor list builds = 160 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933586 -2210.4928 -2210.4928 -3345.8375 845.28501 -12.172541 -10870.625 -2210.4928 0 933600 -2210.5215 -2210.5215 -3810.6579 -4770.7975 -1828.9988 -4832.1774 -2210.5215 0 933700 -2210.5273 -2210.5273 -425.89684 -207.64325 -521.20296 -548.84432 -2210.5273 0 933800 -2210.5274 -2210.5274 12.908248 -2.5083826 42.488396 -1.2552684 -2210.5274 0 933900 -2210.5274 -2210.5274 -4.8805344 -4.4184133 -27.659876 17.436686 -2210.5274 0 934000 -2210.5274 -2210.5274 1.6156777 3.8233759 2.2557837 -1.2321265 -2210.5274 0 934100 -2210.5274 -2210.5274 -0.23192193 -0.9680708 2.0853521 -1.8130471 -2210.5274 0 934200 -2210.5274 -2210.5274 0.58489099 0.35129753 0.82964576 0.57372968 -2210.5274 0 934300 -2210.5274 -2210.5274 -0.028230892 -0.12864582 -0.2224929 0.26644604 -2210.5274 0 934400 -2210.5274 -2210.5274 0.0016126382 0.0061106319 0.002483997 -0.0037567143 -2210.5274 0 934500 -2210.5274 -2210.5274 3.3172259e-06 4.5470733e-05 -4.2513046e-05 6.9939907e-06 -2210.5274 0 934600 -2210.5274 -2210.5274 2.9824666e-05 1.5290247e-05 4.9173249e-05 2.5010502e-05 -2210.5274 0 934619 -2210.5274 -2210.5274 -1.4305681e-06 -1.0245039e-06 -1.1709978e-06 -2.0962026e-06 -2210.5274 0 Loop time of 3.17623 on 1 procs for 1033 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 = -2210.49275423 -2210.52744974 -2210.52744974 Force two-norm initial, final = 10.7898 3.36384e-09 Force max component initial, final = 10.361 1.99792e-09 Final line search alpha, max atom move = 1 1.99792e-09 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3947 | 2.3947 | 2.3947 | 0.0 | 75.39 Neigh | 0.41519 | 0.41519 | 0.41519 | 0.0 | 13.07 Comm | 0.10582 | 0.10582 | 0.10582 | 0.0 | 3.33 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0094879 | 0.0094879 | 0.0094879 | 0.0 | 0.30 Other | | 0.2507 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59623 ave 59623 max 59623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59623 Ave neighs/atom = 513.991 Neighbor list builds = 235 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934619 -2211.2574 -2211.2574 -4203.5742 966.7396 -8.8040059 -13568.658 -2211.2574 0 934700 -2211.3113 -2211.3113 562.82541 920.22436 -253.92584 1022.1777 -2211.3113 0 934800 -2211.3124 -2211.3124 20.248983 11.432704 5.4795948 43.834651 -2211.3124 0 934900 -2211.3125 -2211.3125 -33.586945 -2.5378906 13.135294 -111.35824 -2211.3125 0 935000 -2211.3125 -2211.3125 -10.663606 -9.1783037 -5.6408793 -17.171635 -2211.3125 0 935100 -2211.3125 -2211.3125 -0.14391439 0.79798557 -1.3209083 0.091179598 -2211.3125 0 935200 -2211.3125 -2211.3125 -1.0024046 -0.31298627 -1.0323065 -1.6619212 -2211.3125 0 935300 -2211.3125 -2211.3125 -0.11211152 -0.29849868 -0.24071531 0.20287942 -2211.3125 0 935321 -2211.3125 -2211.3125 0.16498451 0.017374296 0.087810341 0.38976888 -2211.3125 0 Loop time of 2.39799 on 1 procs for 702 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.25738849 -2211.31246084 -2211.31246084 Force two-norm initial, final = 13.463 0.00054195 Force max component initial, final = 12.929 0.000371392 Final line search alpha, max atom move = 1 0.000371392 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7088 | 1.7088 | 1.7088 | 0.0 | 71.26 Neigh | 0.35792 | 0.35792 | 0.35792 | 0.0 | 14.93 Comm | 0.07281 | 0.07281 | 0.07281 | 0.0 | 3.04 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.03 Other | | 0.2574 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 Neighbor list builds = 244 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935321 -2212.2005 -2212.2005 -5089.5619 971.47211 -15.231672 -16224.926 -2212.2005 0 935400 -2212.278 -2212.278 -87.051637 -141.89608 218.06604 -337.32487 -2212.278 0 935500 -2212.2809 -2212.2809 -18.326039 31.483264 -2.2810236 -84.180358 -2212.2809 0 935600 -2212.2809 -2212.2809 -2.6037831 -34.743732 -3.942203 30.874585 -2212.2809 0 935700 -2212.2809 -2212.2809 -1.0582502 -4.6168647 -1.5674285 3.0095425 -2212.2809 0 935800 -2212.2809 -2212.2809 -1.7296289 -0.86730118 -2.2740308 -2.0475546 -2212.2809 0 935900 -2212.2809 -2212.2809 -0.2992597 -0.36538898 -0.53237642 -1.3708682e-05 -2212.2809 0 936000 -2212.2809 -2212.2809 0.18603462 0.39611426 0.54300829 -0.38101868 -2212.2809 0 936100 -2212.2809 -2212.2809 0.0027548232 0.29828533 -0.029270589 -0.26075027 -2212.2809 0 936147 -2212.2809 -2212.2809 -0.0063143621 -0.0014283737 0.016984145 -0.034498857 -2212.2809 0 Loop time of 3.03497 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 = -2212.20050964 -2212.28089537 -2212.28089537 Force two-norm initial, final = 16.0911 3.68686e-05 Force max component initial, final = 15.4547 3.28611e-05 Final line search alpha, max atom move = 1 3.28611e-05 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.084 | 2.084 | 2.084 | 0.0 | 68.67 Neigh | 0.51665 | 0.51665 | 0.51665 | 0.0 | 17.02 Comm | 0.071697 | 0.071697 | 0.071697 | 0.0 | 2.36 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.03 Other | | 0.3614 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 222 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936147 -2213.3321 -2213.3321 -5997.8107 849.7939 -21.854944 -18821.371 -2213.3321 0 936200 -2213.4395 -2213.4395 -67.270241 -50.246566 36.449675 -188.01383 -2213.4395 0 936300 -2213.4426 -2213.4426 -57.317681 -175.73448 31.141927 -27.360491 -2213.4426 0 936400 -2213.4427 -2213.4427 4.1837232 32.291241 21.740392 -41.480464 -2213.4427 0 936500 -2213.4427 -2213.4427 -3.9334657 4.9035778 -4.0408098 -12.663165 -2213.4427 0 936600 -2213.4427 -2213.4427 -0.36041436 4.0067889 -2.3202259 -2.7678061 -2213.4427 0 936700 -2213.4427 -2213.4427 -0.33240432 -0.54607499 0.00096430267 -0.45210228 -2213.4427 0 936742 -2213.4427 -2213.4427 -0.18384238 -0.64150359 -0.010053122 0.10002958 -2213.4427 0 Loop time of 2.25877 on 1 procs for 595 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.33208934 -2213.44267485 -2213.44267485 Force two-norm initial, final = 18.658 0.000650638 Force max component initial, final = 17.9205 0.000610467 Final line search alpha, max atom move = 1 0.000610467 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.462 | 1.462 | 1.462 | 0.0 | 64.72 Neigh | 0.57896 | 0.57896 | 0.57896 | 0.0 | 25.63 Comm | 0.073739 | 0.073739 | 0.073739 | 0.0 | 3.26 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.03 Other | | 0.1433 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 220 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936742 -2214.6599 -2214.6599 -6893.3623 583.13718 63.339718 -21326.564 -2214.6599 0 936800 -2214.8006 -2214.8006 -129.5905 40.973993 -410.8016 -18.943886 -2214.8006 0 936900 -2214.8046 -2214.8046 -104.31704 -251.70265 214.8502 -276.09867 -2214.8046 0 937000 -2214.8047 -2214.8047 24.04429 0.71053414 57.374215 14.048119 -2214.8047 0 937100 -2214.8047 -2214.8047 4.308312 3.5016289 3.4131486 6.0101586 -2214.8047 0 937200 -2214.8047 -2214.8047 0.65056408 0.38250845 0.44407387 1.1251099 -2214.8047 0 937300 -2214.8047 -2214.8047 0.090830394 0.4260811 -0.22698577 0.073395854 -2214.8047 0 937400 -2214.8047 -2214.8047 -0.056039653 -0.080916009 -0.053964174 -0.033238775 -2214.8047 0 937500 -2214.8047 -2214.8047 0.00018621534 -0.00030493477 0.0010947303 -0.00023114955 -2214.8047 0 937600 -2214.8047 -2214.8047 -7.0534467e-08 6.1111374e-08 -4.7022799e-07 1.9751322e-07 -2214.8047 0 937653 -2214.8047 -2214.8047 9.0644672e-08 1.3367393e-07 2.129541e-07 -7.469401e-08 -2214.8047 0 Loop time of 3.1605 on 1 procs for 911 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.65994646 -2214.8046814 -2214.8046814 Force two-norm initial, final = 21.1332 3.23891e-10 Force max component initial, final = 20.2959 2.02565e-10 Final line search alpha, max atom move = 1 2.02565e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3349 | 2.3349 | 2.3349 | 0.0 | 73.88 Neigh | 0.3302 | 0.3302 | 0.3302 | 0.0 | 10.45 Comm | 0.12043 | 0.12043 | 0.12043 | 0.0 | 3.81 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.03 Other | | 0.3738 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 206 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937653 -2216.1839 -2216.1839 -7755.2798 138.53233 160.57765 -23564.949 -2216.1839 0 937700 -2216.3564 -2216.3564 1027.5125 1241.2116 434.50435 1406.8217 -2216.3564 0 937800 -2216.3633 -2216.3633 -9.4418376 51.145119 -74.982085 -4.4885471 -2216.3633 0 937900 -2216.3645 -2216.3645 -2.6317578 -44.534542 41.404881 -4.765612 -2216.3645 0 938000 -2216.3645 -2216.3645 -4.7693714 20.281968 5.9262537 -40.516336 -2216.3645 0 938100 -2216.3645 -2216.3645 -2.0641681 1.718023 -4.8647815 -3.0457458 -2216.3645 0 938200 -2216.3645 -2216.3645 -0.52909819 -0.15222068 -1.4712671 0.03619318 -2216.3645 0 938241 -2216.3645 -2216.3645 -0.022764247 -0.091569442 -0.0094765658 0.032753267 -2216.3645 0 Loop time of 2.39583 on 1 procs for 588 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.1839334 -2216.36450085 -2216.36450085 Force two-norm initial, final = 23.3527 0.000172384 Force max component initial, final = 22.414 8.70369e-05 Final line search alpha, max atom move = 1 8.70369e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4678 | 1.4678 | 1.4678 | 0.0 | 61.27 Neigh | 0.70093 | 0.70093 | 0.70093 | 0.0 | 29.26 Comm | 0.065619 | 0.065619 | 0.065619 | 0.0 | 2.74 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.03 Other | | 0.1607 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7910 ave 7910 max 7910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 284 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938241 -2217.8899 -2217.8899 -8403.515 -471.1939 426.42677 -25165.778 -2217.8899 0 938300 -2218.0955 -2218.0955 -6206.0829 -7341.9226 -310.8655 -10965.46 -2218.0955 0 938400 -2218.1019 -2218.1019 -26.367373 -49.731658 -14.009135 -15.361326 -2218.1019 0 938500 -2218.102 -2218.102 -56.022392 3.1932155 -198.75289 27.492501 -2218.102 0 938600 -2218.1021 -2218.1021 1.8940161 -5.7894349 -5.8670158 17.338499 -2218.1021 0 938700 -2218.1021 -2218.1021 0.91467231 1.9601238 0.39295891 0.39093425 -2218.1021 0 938800 -2218.1021 -2218.1021 0.045602906 0.152409 -0.023059366 0.0074590792 -2218.1021 0 938900 -2218.1021 -2218.1021 0.021037995 -0.0014783169 0.00027725646 0.064315046 -2218.1021 0 939000 -2218.1021 -2218.1021 -0.024236725 0.036988052 -0.053893701 -0.055804525 -2218.1021 0 939100 -2218.1021 -2218.1021 0.0012705078 0.00064038708 0.0026528579 0.00051827849 -2218.1021 0 939200 -2218.1021 -2218.1021 -5.3112994e-06 -3.9851475e-05 1.4185612e-05 9.7319648e-06 -2218.1021 0 939290 -2218.1021 -2218.1021 4.8475715e-05 4.2851405e-05 3.0414669e-05 7.216107e-05 -2218.1021 0 Loop time of 3.66421 on 1 procs for 1049 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 = -2217.88985103 -2218.10205813 -2218.10205813 Force two-norm initial, final = 24.9689 8.52262e-08 Force max component initial, final = 23.9223 6.85988e-08 Final line search alpha, max atom move = 1 6.85988e-08 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7186 | 2.7186 | 2.7186 | 0.0 | 74.19 Neigh | 0.49549 | 0.49549 | 0.49549 | 0.0 | 13.52 Comm | 0.15646 | 0.15646 | 0.15646 | 0.0 | 4.27 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.03 Other | | 0.2922 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7919 ave 7919 max 7919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 248 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939290 -2219.7312 -2219.7312 -8830.9499 -1325.7651 840.30502 -26007.39 -2219.7312 0 939300 -2219.9126 -2219.9126 -2457.7452 -3795.7174 -9167.4518 5589.9334 -2219.9126 0 939400 -2219.9618 -2219.9618 -1320.1294 -2183.3886 459.30084 -2236.3005 -2219.9618 0 939500 -2219.9634 -2219.9634 19.881989 54.037507 -18.87857 24.48703 -2219.9634 0 939600 -2219.9635 -2219.9635 -1.7086627 -16.236151 11.200713 -0.090550279 -2219.9635 0 939700 -2219.9635 -2219.9635 -1.1289185 -0.44569664 -0.77016758 -2.1708914 -2219.9635 0 939800 -2219.9635 -2219.9635 0.98634475 0.51881353 -0.30478427 2.745005 -2219.9635 0 939900 -2219.9635 -2219.9635 1.5016138 0.44709379 -0.42499148 4.4827389 -2219.9635 0 939956 -2219.9635 -2219.9635 -0.023952729 -0.57345127 -0.28804319 0.78963627 -2219.9635 0 Loop time of 2.55558 on 1 procs for 666 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 = -2219.73124459 -2219.96347443 -2219.96347443 Force two-norm initial, final = 25.8603 0.00108353 Force max component initial, final = 24.7068 0.000750206 Final line search alpha, max atom move = 1 0.000750206 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7479 | 1.7479 | 1.7479 | 0.0 | 68.40 Neigh | 0.57991 | 0.57991 | 0.57991 | 0.0 | 22.69 Comm | 0.095645 | 0.095645 | 0.095645 | 0.0 | 3.74 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.03 Other | | 0.1311 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7918 ave 7918 max 7918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 252 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939956 -2221.6167 -2221.6167 -8908.723 -2474.2253 1407.2744 -25659.218 -2221.6167 0 940000 -2221.8366 -2221.8366 -548.11885 -4095.5278 3008.2063 -557.03503 -2221.8366 0 940100 -2221.8455 -2221.8455 19.234495 -151.39034 60.309178 148.78465 -2221.8455 0 940200 -2221.8457 -2221.8457 -3.5999228 17.818166 3.454364 -32.072299 -2221.8457 0 940300 -2221.8457 -2221.8457 -8.9737859 -19.515782 -13.253269 5.8476937 -2221.8457 0 940400 -2221.8457 -2221.8457 0.72105584 0.66471576 1.0287231 0.46972861 -2221.8457 0 940500 -2221.8457 -2221.8457 -0.85916689 -0.95495348 -1.4965456 -0.1260016 -2221.8457 0 940600 -2221.8457 -2221.8457 0.068005172 0.015133586 0.074065036 0.1148169 -2221.8457 0 940700 -2221.8457 -2221.8457 0.0076779236 0.006373915 0.0057869769 0.010872879 -2221.8457 0 940708 -2221.8457 -2221.8457 0.005955029 0.0070368307 0.0023404535 0.0084878029 -2221.8457 0 Loop time of 2.70778 on 1 procs for 752 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 = -2221.61669383 -2221.84573212 -2221.84573212 Force two-norm initial, final = 25.6274 1.58833e-05 Force max component initial, final = 24.3605 8.05905e-06 Final line search alpha, max atom move = 1 8.05905e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9428 | 1.9428 | 1.9428 | 0.0 | 71.75 Neigh | 0.51161 | 0.51161 | 0.51161 | 0.0 | 18.89 Comm | 0.065501 | 0.065501 | 0.065501 | 0.0 | 2.42 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.03 Other | | 0.1869 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59990 ave 59990 max 59990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59990 Ave neighs/atom = 517.155 Neighbor list builds = 230 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940708 -2223.394 -2223.394 -8293.3914 -3840.1407 2306.1007 -23346.134 -2223.394 0 940800 -2223.5829 -2223.5829 -361.40517 -891.83962 -119.85189 -72.524003 -2223.5829 0 940900 -2223.5847 -2223.5847 44.290463 73.898461 33.513797 25.459131 -2223.5847 0 941000 -2223.5848 -2223.5848 -39.478713 -55.333599 -47.460759 -15.64178 -2223.5848 0 941100 -2223.5848 -2223.5848 -0.44151413 -3.9517907 4.9085938 -2.2813455 -2223.5848 0 941200 -2223.5848 -2223.5848 1.9502191 4.1866508 -5.3584046 7.0224112 -2223.5848 0 941300 -2223.5848 -2223.5848 -1.2186665 -1.5608842 -1.6337165 -0.46139881 -2223.5848 0 941400 -2223.5848 -2223.5848 0.058557579 0.049526068 0.34349148 -0.21734482 -2223.5848 0 941500 -2223.5848 -2223.5848 -0.0013966344 -0.0018233915 -0.0012713324 -0.0010951794 -2223.5848 0 941600 -2223.5848 -2223.5848 1.3423455e-05 3.9185017e-06 -6.8953626e-05 0.00010530549 -2223.5848 0 941655 -2223.5848 -2223.5848 1.4111748e-08 1.7811402e-08 -3.2165867e-09 2.7740427e-08 -2223.5848 0 Loop time of 3.31588 on 1 procs for 947 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 = -2223.39397507 -2223.58477 -2223.58477 Force two-norm initial, final = 23.5888 4.77207e-11 Force max component initial, final = 22.1509 2.63234e-11 Final line search alpha, max atom move = 1 2.63234e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4192 | 2.4192 | 2.4192 | 0.0 | 72.96 Neigh | 0.46617 | 0.46617 | 0.46617 | 0.0 | 14.06 Comm | 0.10776 | 0.10776 | 0.10776 | 0.0 | 3.25 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.03 Other | | 0.3215 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7916 ave 7916 max 7916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60027 ave 60027 max 60027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60027 Ave neighs/atom = 517.474 Neighbor list builds = 214 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941655 -2224.8496 -2224.8496 -6794.9408 -5387.5222 3561.5852 -18558.885 -2224.8496 0 941700 -2224.9638 -2224.9638 4129.1271 3762.2582 5198.1375 3426.9855 -2224.9638 0 941800 -2224.9707 -2224.9707 -20.511565 37.9719 -50.21206 -49.294536 -2224.9707 0 941900 -2224.9708 -2224.9708 8.8874703 11.501852 11.313758 3.8468015 -2224.9708 0 942000 -2224.9708 -2224.9708 10.00422 17.71578 22.777156 -10.480275 -2224.9708 0 942100 -2224.9708 -2224.9708 -28.406799 -20.449765 -23.18947 -41.581162 -2224.9708 0 942200 -2224.9708 -2224.9708 -2.3315301 -4.9579976 0.31410412 -2.3506968 -2224.9708 0 942300 -2224.9708 -2224.9708 0.11069914 0.066155148 0.13565717 0.1302851 -2224.9708 0 942337 -2224.9708 -2224.9708 0.29513519 0.14132993 0.3593121 0.38476356 -2224.9708 0 Loop time of 2.69625 on 1 procs for 682 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 = -2224.84958041 -2224.97076265 -2224.97076265 Force two-norm initial, final = 19.4528 0.000567137 Force max component initial, final = 17.5993 0.00036491 Final line search alpha, max atom move = 1 0.00036491 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8571 | 1.8571 | 1.8571 | 0.0 | 68.88 Neigh | 0.58621 | 0.58621 | 0.58621 | 0.0 | 21.74 Comm | 0.087979 | 0.087979 | 0.087979 | 0.0 | 3.26 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.03 Other | | 0.1641 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60086 ave 60086 max 60086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60086 Ave neighs/atom = 517.983 Neighbor list builds = 309 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942337 -2225.7715 -2225.7715 -4298.6912 -6412.6908 4961.6363 -11445.019 -2225.7715 0 942400 -2225.8174 -2225.8174 -125.10774 -34.759282 -90.422329 -250.1416 -2225.8174 0 942500 -2225.8189 -2225.8189 149.13341 142.72722 126.05778 178.61524 -2225.8189 0 942600 -2225.8191 -2225.8191 31.451172 90.435191 -5.5240161 9.4423425 -2225.8191 0 942700 -2225.8191 -2225.8191 1.8238057 5.9713647 -2.4645807 1.9646333 -2225.8191 0 942800 -2225.8191 -2225.8191 0.074510344 0.27344462 -0.15713358 0.10722 -2225.8191 0 942900 -2225.8191 -2225.8191 -0.0016468907 -0.009040926 0.013438735 -0.0093384807 -2225.8191 0 943000 -2225.8191 -2225.8191 -0.00018366958 -0.00046435031 -0.00016407095 7.741253e-05 -2225.8191 0 943030 -2225.8191 -2225.8191 2.0444793e-05 -8.0210049e-05 -5.6240664e-05 0.00019778509 -2225.8191 0 Loop time of 2.55272 on 1 procs for 693 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 = -2225.77149212 -2225.81906251 -2225.81906251 Force two-norm initial, final = 13.7586 2.41573e-07 Force max component initial, final = 10.8488 1.87496e-07 Final line search alpha, max atom move = 1 1.87496e-07 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7611 | 1.7611 | 1.7611 | 0.0 | 68.99 Neigh | 0.4289 | 0.4289 | 0.4289 | 0.0 | 16.80 Comm | 0.10792 | 0.10792 | 0.10792 | 0.0 | 4.23 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.03 Other | | 0.2538 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 217 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943030 -2226.0559 -2226.0559 -1225.1171 -6624.065 6234.5303 -3285.8165 -2226.0559 0 943100 -2226.0627 -2226.0627 -7.9072333 62.669253 -30.794009 -55.596944 -2226.0627 0 943200 -2226.0628 -2226.0628 14.42968 63.334267 -63.92445 43.879224 -2226.0628 0 943300 -2226.0629 -2226.0629 -9.598248 13.662031 9.6391121 -52.095888 -2226.0629 0 943400 -2226.0629 -2226.0629 -2.2274653 -1.0048813 -3.5811898 -2.0963248 -2226.0629 0 943500 -2226.0629 -2226.0629 4.617162 5.8575783 8.6052965 -0.61138891 -2226.0629 0 943600 -2226.0629 -2226.0629 -0.36442904 0.20869862 -1.3824668 0.080481068 -2226.0629 0 943700 -2226.0629 -2226.0629 0.035364189 -0.20301211 0.24003899 0.069065683 -2226.0629 0 943716 -2226.0629 -2226.0629 0.074959708 -0.20385318 0.29383197 0.13490033 -2226.0629 0 Loop time of 2.43691 on 1 procs for 686 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.05590223 -2226.06286018 -2226.06286018 Force two-norm initial, final = 9.24783 0.000405583 Force max component initial, final = 6.27746 0.000278362 Final line search alpha, max atom move = 1 0.000278362 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7731 | 1.7731 | 1.7731 | 0.0 | 72.76 Neigh | 0.34202 | 0.34202 | 0.34202 | 0.0 | 14.03 Comm | 0.063703 | 0.063703 | 0.063703 | 0.0 | 2.61 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.03 Other | | 0.2572 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 182 Dangerous builds = 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 : 943716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943716 -2225.7832 -2225.7832 1448.7752 -6412.03 6921.0592 3837.2966 -2225.7832 0 943800 -2225.7903 -2225.7903 -103.83043 14.613172 -200.79136 -125.3131 -2225.7903 0 943900 -2225.7905 -2225.7905 4.3894075 8.9711154 5.0037239 -0.80661673 -2225.7905 0 944000 -2225.7905 -2225.7905 -4.0874534 -5.5202511 -2.4517982 -4.2903109 -2225.7905 0 944100 -2225.7905 -2225.7905 -5.0917275 -15.138148 24.247114 -24.384149 -2225.7905 0 944200 -2225.7905 -2225.7905 0.50352004 0.63820851 0.46029531 0.41205628 -2225.7905 0 944277 -2225.7905 -2225.7905 -0.010067225 -0.0079570103 -0.011891146 -0.01035352 -2225.7905 0 Loop time of 1.7641 on 1 procs for 561 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 = -2225.78322339 -2225.79050684 -2225.79050684 Force two-norm initial, final = 9.73964 2.12264e-05 Force max component initial, final = 6.55848 1.12662e-05 Final line search alpha, max atom move = 1 1.12662e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1629 | 1.1629 | 1.1629 | 0.0 | 65.92 Neigh | 0.37732 | 0.37732 | 0.37732 | 0.0 | 21.39 Comm | 0.099426 | 0.099426 | 0.099426 | 0.0 | 5.64 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.01677 | 0.01677 | 0.01677 | 0.0 | 0.95 Other | | 0.1076 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60162 ave 60162 max 60162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60162 Ave neighs/atom = 518.638 Neighbor list builds = 248 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944277 -2225.1625 -2225.1625 3406.2772 -5525.5763 6979.7239 8764.684 -2225.1625 0 944300 -2225.1846 -2225.1846 -346.54172 701.2997 -1915.7218 174.79694 -2225.1846 0 944400 -2225.1874 -2225.1874 28.212855 54.203725 6.8543763 23.580464 -2225.1874 0 944500 -2225.1875 -2225.1875 38.264345 46.930402 61.055656 6.8069763 -2225.1875 0 944600 -2225.1875 -2225.1875 3.1461941 4.1742247 2.6713156 2.593042 -2225.1875 0 944700 -2225.1875 -2225.1875 0.40612438 0.29348858 4.3371332 -3.4122487 -2225.1875 0 944800 -2225.1875 -2225.1875 -1.561638 -1.6572515 -2.3133862 -0.71427624 -2225.1875 0 944900 -2225.1875 -2225.1875 -0.25648542 -0.22805343 -0.3073035 -0.23409934 -2225.1875 0 944956 -2225.1875 -2225.1875 -0.017403177 -0.00049295411 -0.02197939 -0.029737187 -2225.1875 0 Loop time of 2.53987 on 1 procs for 679 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 = -2225.16253993 -2225.18747628 -2225.18747628 Force two-norm initial, final = 12.1419 4.20502e-05 Force max component initial, final = 8.30614 2.81801e-05 Final line search alpha, max atom move = 1 2.81801e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7871 | 1.7871 | 1.7871 | 0.0 | 70.36 Neigh | 0.48454 | 0.48454 | 0.48454 | 0.0 | 19.08 Comm | 0.082614 | 0.082614 | 0.082614 | 0.0 | 3.25 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.03 Other | | 0.1847 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60146 ave 60146 max 60146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60146 Ave neighs/atom = 518.5 Neighbor list builds = 234 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944956 -2224.4085 -2224.4085 4306.308 -4588.0134 6391.5558 11115.382 -2224.4085 0 945000 -2224.4432 -2224.4432 -76.086719 19.490237 -249.24348 1.4930823 -2224.4432 0 945100 -2224.4453 -2224.4453 -45.752493 -62.249034 2.4399585 -77.448404 -2224.4453 0 945200 -2224.4454 -2224.4454 9.5105606 3.5929057 13.955523 10.983253 -2224.4454 0 945300 -2224.4454 -2224.4454 1.7311467 2.109853 1.3147461 1.768841 -2224.4454 0 945400 -2224.4454 -2224.4454 -7.9327542 -10.96075 -5.7633579 -7.0741551 -2224.4454 0 945500 -2224.4454 -2224.4454 0.75917316 2.4605666 0.28369886 -0.46674595 -2224.4454 0 945600 -2224.4454 -2224.4454 0.19686398 0.40348877 0.022062879 0.16504028 -2224.4454 0 945700 -2224.4454 -2224.4454 0.0078942126 -0.010345064 0.063492814 -0.029465112 -2224.4454 0 945776 -2224.4454 -2224.4454 -0.0039324027 -0.0036655753 -0.0045847478 -0.003546885 -2224.4454 0 Loop time of 2.92279 on 1 procs for 820 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 = -2224.40845869 -2224.44538951 -2224.44538951 Force two-norm initial, final = 13.3315 6.51922e-06 Force max component initial, final = 10.5357 4.34603e-06 Final line search alpha, max atom move = 1 4.34603e-06 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1583 | 2.1583 | 2.1583 | 0.0 | 73.85 Neigh | 0.46365 | 0.46365 | 0.46365 | 0.0 | 15.86 Comm | 0.082488 | 0.082488 | 0.082488 | 0.0 | 2.82 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.03 Other | | 0.2172 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60070 ave 60070 max 60070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60070 Ave neighs/atom = 517.845 Neighbor list builds = 240 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945776 -2223.6727 -2223.6727 4207.961 -3757.6945 5439.0732 10942.504 -2223.6727 0 945800 -2223.7053 -2223.7053 -856.89125 340.58219 -2875.8383 -35.417603 -2223.7053 0 945900 -2223.7087 -2223.7087 13.926935 18.190395 -12.524795 36.115205 -2223.7087 0 946000 -2223.7088 -2223.7088 8.2942841 11.217139 11.183315 2.482398 -2223.7088 0 946100 -2223.7088 -2223.7088 18.602424 36.246537 12.74225 6.8184866 -2223.7088 0 946200 -2223.7088 -2223.7088 -4.1597032 6.4920364 -11.62432 -7.3468256 -2223.7088 0 946300 -2223.7088 -2223.7088 0.31051004 0.58078378 -0.59358828 0.94433462 -2223.7088 0 946399 -2223.7088 -2223.7088 -0.16731438 -0.35088399 0.31683577 -0.46789492 -2223.7088 0 Loop time of 2.34031 on 1 procs for 623 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.67268765 -2223.70876675 -2223.70876675 Force two-norm initial, final = 12.5656 0.000724647 Force max component initial, final = 10.3742 0.000443573 Final line search alpha, max atom move = 1 0.000443573 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6603 | 1.6603 | 1.6603 | 0.0 | 70.94 Neigh | 0.42424 | 0.42424 | 0.42424 | 0.0 | 18.13 Comm | 0.074904 | 0.074904 | 0.074904 | 0.0 | 3.20 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.03 Other | | 0.1801 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60027 ave 60027 max 60027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60027 Ave neighs/atom = 517.474 Neighbor list builds = 210 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946399 -2223.0436 -2223.0436 3680.0218 -2841.4764 4292.6291 9588.9128 -2223.0436 0 946400 -2223.0453 -2223.0453 -2551.6416 -3715.0129 -1845.7321 -2094.1797 -2223.0453 0 946500 -2223.0706 -2223.0706 267.82318 246.00406 224.25668 333.20879 -2223.0706 0 946600 -2223.0709 -2223.0709 72.261324 133.16408 39.472289 44.147604 -2223.0709 0 946700 -2223.0709 -2223.0709 -22.126531 -24.303164 -42.731042 0.65461293 -2223.0709 0 946800 -2223.0709 -2223.0709 -3.2702731 -5.5910947 -0.77503099 -3.4446937 -2223.0709 0 946900 -2223.0709 -2223.0709 0.36911018 0.96044415 1.6095777 -1.4626914 -2223.0709 0 947000 -2223.0709 -2223.0709 0.18964253 0.42449529 2.0159936 -1.8715613 -2223.0709 0 947100 -2223.0709 -2223.0709 0.083536715 0.12217211 0.054257081 0.074180954 -2223.0709 0 947200 -2223.0709 -2223.0709 7.2291658e-05 -0.00037635854 -0.00065074621 0.0012439797 -2223.0709 0 947300 -2223.0709 -2223.0709 2.275145e-06 -3.1542484e-05 -9.0785646e-07 3.9275775e-05 -2223.0709 0 947400 -2223.0709 -2223.0709 9.0340394e-08 5.73209e-07 -1.0361547e-06 7.3396686e-07 -2223.0709 0 947465 -2223.0709 -2223.0709 -7.148284e-09 1.0729615e-08 8.1454772e-09 -4.0319944e-08 -2223.0709 0 Loop time of 3.68019 on 1 procs for 1066 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.04361265 -2223.07087607 -2223.07087607 Force two-norm initial, final = 10.7128 8.36768e-11 Force max component initial, final = 9.09292 3.8233e-11 Final line search alpha, max atom move = 1 3.8233e-11 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.753 | 2.753 | 2.753 | 0.0 | 74.80 Neigh | 0.35543 | 0.35543 | 0.35543 | 0.0 | 9.66 Comm | 0.11634 | 0.11634 | 0.11634 | 0.0 | 3.16 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.03 Other | | 0.454 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59950 ave 59950 max 59950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59950 Ave neighs/atom = 516.81 Neighbor list builds = 170 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947465 -2222.5685 -2222.5685 2781.7138 -1959.8733 3063.2218 7241.7931 -2222.5685 0 947500 -2222.5832 -2222.5832 -34.657959 -30.027606 -412.1471 338.20082 -2222.5832 0 947600 -2222.5844 -2222.5844 131.53728 164.88597 103.63479 126.09109 -2222.5844 0 947700 -2222.5844 -2222.5844 4.723733 15.324757 7.1251448 -8.278703 -2222.5844 0 947800 -2222.5844 -2222.5844 0.70580308 -0.4848465 0.77541745 1.8268383 -2222.5844 0 947900 -2222.5844 -2222.5844 0.1873786 -0.65848297 0.51319506 0.70742369 -2222.5844 0 948000 -2222.5844 -2222.5844 0.1050715 0.047631978 0.091970468 0.17561205 -2222.5844 0 948100 -2222.5844 -2222.5844 0.036964564 0.049583155 0.083397896 -0.022087358 -2222.5844 0 948200 -2222.5844 -2222.5844 -0.064433094 -0.28238175 0.21520843 -0.12612596 -2222.5844 0 948289 -2222.5844 -2222.5844 -0.00017939169 -0.00071808409 -0.00014003687 0.00031994588 -2222.5844 0 Loop time of 2.98071 on 1 procs for 824 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.56848114 -2222.58438631 -2222.58438631 Force two-norm initial, final = 7.99032 3.33077e-06 Force max component initial, final = 6.86858 8.46253e-07 Final line search alpha, max atom move = 1 8.46253e-07 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2199 | 2.2199 | 2.2199 | 0.0 | 74.48 Neigh | 0.41282 | 0.41282 | 0.41282 | 0.0 | 13.85 Comm | 0.12637 | 0.12637 | 0.12637 | 0.0 | 4.24 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.03 Other | | 0.2204 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59895 ave 59895 max 59895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59895 Ave neighs/atom = 516.336 Neighbor list builds = 204 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 : 948289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948289 -2222.2727 -2222.2727 1700.6888 -1198.2293 1794.4576 4505.838 -2222.2727 0 948300 -2222.2778 -2222.2778 -384.46509 -702.71672 -332.11593 -118.56261 -2222.2778 0 948400 -2222.2791 -2222.2791 54.286401 12.381081 91.185823 59.2923 -2222.2791 0 948500 -2222.2791 -2222.2791 0.88493982 -3.1254233 -2.5908203 8.3710631 -2222.2791 0 948600 -2222.2791 -2222.2791 -4.7959585 -7.0847289 -10.090766 2.7876196 -2222.2791 0 948700 -2222.2791 -2222.2791 0.45492525 0.55189792 0.24544692 0.56743091 -2222.2791 0 948800 -2222.2791 -2222.2791 0.0015050492 0.30203429 -0.52783768 0.23031853 -2222.2791 0 948828 -2222.2791 -2222.2791 0.073994144 0.10437616 0.034861674 0.082744596 -2222.2791 0 Loop time of 1.87201 on 1 procs for 539 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 = -2222.27269523 -2222.27909953 -2222.27909953 Force two-norm initial, final = 4.93548 0.000176463 Force max component initial, final = 4.27428 9.90248e-05 Final line search alpha, max atom move = 1 9.90248e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3797 | 1.3797 | 1.3797 | 0.0 | 73.70 Neigh | 0.30556 | 0.30556 | 0.30556 | 0.0 | 16.32 Comm | 0.061414 | 0.061414 | 0.061414 | 0.0 | 3.28 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.016706 | 0.016706 | 0.016706 | 0.0 | 0.89 Other | | 0.1085 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59867 ave 59867 max 59867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59867 Ave neighs/atom = 516.095 Neighbor list builds = 146 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948828 -2222.1676 -2222.1676 602.45142 -461.93421 637.22031 1632.0682 -2222.1676 0 948900 -2222.1686 -2222.1686 7.8899279 23.983193 5.1226597 -5.4360686 -2222.1686 0 949000 -2222.1686 -2222.1686 9.2935794 0.31803495 33.566296 -6.0035931 -2222.1686 0 949100 -2222.1686 -2222.1686 2.633384 0.79264226 -7.0896708 14.197181 -2222.1686 0 949200 -2222.1686 -2222.1686 -1.5002561 -2.3298271 0.48733911 -2.6582804 -2222.1686 0 949300 -2222.1686 -2222.1686 0.0278855 -0.09939195 0.0662698 0.11677865 -2222.1686 0 949400 -2222.1686 -2222.1686 0.17876216 -0.20968053 0.23921349 0.50675352 -2222.1686 0 949500 -2222.1686 -2222.1686 -0.056840707 -0.078139864 -0.085642253 -0.0067400024 -2222.1686 0 949600 -2222.1686 -2222.1686 -0.0019179117 -0.0017239898 -0.0028396106 -0.0011901348 -2222.1686 0 949700 -2222.1686 -2222.1686 -0.00024151017 -0.00015503926 -0.00024364852 -0.00032584273 -2222.1686 0 949800 -2222.1686 -2222.1686 7.4326885e-06 2.2729339e-06 1.8038925e-05 1.9862064e-06 -2222.1686 0 949820 -2222.1686 -2222.1686 2.4724986e-05 -7.4932911e-06 7.3898457e-05 7.7697923e-06 -2222.1686 0 Loop time of 2.8548 on 1 procs for 992 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 = -2222.16758401 -2222.16862733 -2222.16862733 Force two-norm initial, final = 1.80612 8.11358e-08 Force max component initial, final = 1.54834 7.01096e-08 Final line search alpha, max atom move = 1 7.01096e-08 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2101 | 2.2101 | 2.2101 | 0.0 | 77.42 Neigh | 0.1606 | 0.1606 | 0.1606 | 0.0 | 5.63 Comm | 0.1043 | 0.1043 | 0.1043 | 0.0 | 3.65 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.04 Other | | 0.3785 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59843 ave 59843 max 59843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59843 Ave neighs/atom = 515.888 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949820 -2222.2559 -2222.2559 -526.05147 208.50528 -502.62432 -1284.0354 -2222.2559 0 949900 -2222.2565 -2222.2565 33.518749 61.349019 101.78736 -62.580135 -2222.2565 0 950000 -2222.2565 -2222.2565 -1.3250196 6.5546941 7.538452 -18.068205 -2222.2565 0 950100 -2222.2565 -2222.2565 3.7359059 4.9771188 0.8019294 5.4286696 -2222.2565 0 950200 -2222.2565 -2222.2565 0.18721106 0.036398225 0.038959355 0.4862756 -2222.2565 0 950300 -2222.2565 -2222.2565 -0.056516596 0.0024989728 -0.10446969 -0.067579074 -2222.2565 0 950400 -2222.2565 -2222.2565 -0.0020237522 -0.0048191161 -0.0037741196 0.0025219791 -2222.2565 0 950500 -2222.2565 -2222.2565 -1.6291807e-05 -0.00012461085 5.4517154e-05 2.1218277e-05 -2222.2565 0 950600 -2222.2565 -2222.2565 -4.2401847e-07 -3.8873933e-07 -4.7661196e-07 -4.0670413e-07 -2222.2565 0 950610 -2222.2565 -2222.2565 -2.487769e-08 1.0349243e-08 -1.8126599e-08 -6.6855715e-08 -2222.2565 0 Loop time of 2.67209 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 = -2222.25586349 -2222.25654099 -2222.25654099 Force two-norm initial, final = 1.39237 1.8101e-10 Force max component initial, final = 1.21821 6.34284e-11 Final line search alpha, max atom move = 1 6.34284e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0441 | 2.0441 | 2.0441 | 0.0 | 76.50 Neigh | 0.31544 | 0.31544 | 0.31544 | 0.0 | 11.80 Comm | 0.063891 | 0.063891 | 0.063891 | 0.0 | 2.39 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.03 Other | | 0.2476 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59795 ave 59795 max 59795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59795 Ave neighs/atom = 515.474 Neighbor list builds = 170 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950610 -2222.5349 -2222.5349 -1506.8497 1060.1844 -1573.1901 -4007.5434 -2222.5349 0 950700 -2222.54 -2222.54 -73.792272 92.406231 -248.21132 -65.571724 -2222.54 0 950800 -2222.5401 -2222.5401 -3.9362433 -10.673453 -10.005813 8.8705357 -2222.5401 0 950900 -2222.5401 -2222.5401 -4.6804451 -2.9042004 -3.6047206 -7.5324144 -2222.5401 0 951000 -2222.5401 -2222.5401 0.54909177 0.24573157 0.63839102 0.76315272 -2222.5401 0 951100 -2222.5401 -2222.5401 0.43730492 0.53845004 0.4974864 0.27597833 -2222.5401 0 951121 -2222.5401 -2222.5401 0.16409727 0.36717988 0.13711614 -0.012004206 -2222.5401 0 Loop time of 1.89847 on 1 procs for 511 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.53489295 -2222.5401006 -2222.5401006 Force two-norm initial, final = 4.37573 0.00038566 Force max component initial, final = 3.80198 0.000348305 Final line search alpha, max atom move = 1 0.000348305 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2832 | 1.2832 | 1.2832 | 0.0 | 67.59 Neigh | 0.36156 | 0.36156 | 0.36156 | 0.0 | 19.04 Comm | 0.12357 | 0.12357 | 0.12357 | 0.0 | 6.51 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.03 Other | | 0.1294 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59759 ave 59759 max 59759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59759 Ave neighs/atom = 515.164 Neighbor list builds = 172 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951121 -2222.9941 -2222.9941 -2460.6032 1804.8944 -2656.4287 -6530.2753 -2222.9941 0 951200 -2223.0076 -2223.0076 91.345524 26.544902 212.12384 35.367827 -2223.0076 0 951300 -2223.0078 -2223.0078 5.8057674 1.7594491 6.1750184 9.4828348 -2223.0078 0 951400 -2223.0078 -2223.0078 -4.6885585 -6.4525143 -7.1187326 -0.49442854 -2223.0078 0 951500 -2223.0078 -2223.0078 -0.98897807 -2.0946318 0.45673696 -1.3290393 -2223.0078 0 951600 -2223.0078 -2223.0078 1.1454409 1.9732806 0.75926384 0.70377826 -2223.0078 0 951626 -2223.0078 -2223.0078 0.13397831 0.16203166 -0.0048041336 0.24470741 -2223.0078 0 Loop time of 2.03089 on 1 procs for 505 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 = -2222.99406697 -2223.00780153 -2223.00780153 Force two-norm initial, final = 7.17276 0.00038323 Force max component initial, final = 6.19476 0.000232141 Final line search alpha, max atom move = 1 0.000232141 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3562 | 1.3562 | 1.3562 | 0.0 | 66.78 Neigh | 0.43228 | 0.43228 | 0.43228 | 0.0 | 21.29 Comm | 0.082388 | 0.082388 | 0.082388 | 0.0 | 4.06 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.016707 | 0.016707 | 0.016707 | 0.0 | 0.82 Other | | 0.1432 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 Neighbor list builds = 220 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951626 -2223.6093 -2223.6093 -3203.0228 2579.5571 -3676.1387 -8512.4867 -2223.6093 0 951700 -2223.6329 -2223.6329 75.076847 3.3589563 193.37219 28.499391 -2223.6329 0 951800 -2223.6333 -2223.6333 -37.823621 28.614396 -48.765237 -93.320021 -2223.6333 0 951900 -2223.6333 -2223.6333 3.9541482 -0.81652042 8.344946 4.334019 -2223.6333 0 952000 -2223.6333 -2223.6333 0.84230889 1.0265762 2.90367 -1.4033196 -2223.6333 0 952100 -2223.6333 -2223.6333 1.3227391 -4.8982362 3.3654832 5.5009704 -2223.6333 0 952200 -2223.6333 -2223.6333 0.76710612 0.40883088 0.94683705 0.94565043 -2223.6333 0 952300 -2223.6333 -2223.6333 -1.0395992 -0.61599458 -0.72182335 -1.7809796 -2223.6333 0 952371 -2223.6333 -2223.6333 0.031633845 0.12939516 -0.2830203 0.24852668 -2223.6333 0 Loop time of 2.65103 on 1 procs for 745 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 = -2223.60927039 -2223.63332489 -2223.63332489 Force two-norm initial, final = 9.48335 0.000653153 Force max component initial, final = 8.07396 0.000268403 Final line search alpha, max atom move = 1 0.000268403 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9998 | 1.9998 | 1.9998 | 0.0 | 75.43 Neigh | 0.35662 | 0.35662 | 0.35662 | 0.0 | 13.45 Comm | 0.12433 | 0.12433 | 0.12433 | 0.0 | 4.69 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.03 Other | | 0.1693 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59815 ave 59815 max 59815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59815 Ave neighs/atom = 515.647 Neighbor list builds = 210 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952371 -2224.3339 -2224.3339 -3805.5892 3310.8245 -4683.3137 -10044.278 -2224.3339 0 952400 -2224.3641 -2224.3641 -221.29189 -973.82583 -327.08239 637.03254 -2224.3641 0 952500 -2224.3667 -2224.3667 -114.94679 448.4896 -247.50147 -545.8285 -2224.3667 0 952600 -2224.367 -2224.367 -137.78817 -128.59808 -140.95708 -143.80934 -2224.367 0 952700 -2224.367 -2224.367 17.16392 18.978965 12.853677 19.659117 -2224.367 0 952800 -2224.367 -2224.367 0.97180343 0.2175061 5.7592792 -3.061375 -2224.367 0 952900 -2224.367 -2224.367 0.61891488 1.5721254 -0.71494269 0.99956192 -2224.367 0 952977 -2224.367 -2224.367 -0.030031933 -0.019711706 -0.058729586 -0.011654506 -2224.367 0 Loop time of 2.20772 on 1 procs for 606 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.33391147 -2224.36704489 -2224.36704489 Force two-norm initial, final = 11.3687 8.55668e-05 Force max component initial, final = 9.52506 5.56859e-05 Final line search alpha, max atom move = 1 5.56859e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4368 | 1.4368 | 1.4368 | 0.0 | 65.08 Neigh | 0.53867 | 0.53867 | 0.53867 | 0.0 | 24.40 Comm | 0.085535 | 0.085535 | 0.085535 | 0.0 | 3.87 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.03 Other | | 0.146 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59795 ave 59795 max 59795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59795 Ave neighs/atom = 515.474 Neighbor list builds = 220 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952977 -2225.0865 -2225.0865 -3810.8299 4211.9665 -5593.4853 -10050.971 -2225.0865 0 953000 -2225.1166 -2225.1166 851.42789 2340.667 -1358.1522 1571.7689 -2225.1166 0 953100 -2225.1211 -2225.1211 247.94233 215.08777 556.41575 -27.676529 -2225.1211 0 953200 -2225.1213 -2225.1213 -6.5538444 -3.550574 -5.7787058 -10.332253 -2225.1213 0 953300 -2225.1213 -2225.1213 -4.4781245 1.2723407 7.2453383 -21.952053 -2225.1213 0 953400 -2225.1213 -2225.1213 -1.5566674 -1.2523898 -2.438278 -0.97933425 -2225.1213 0 953500 -2225.1213 -2225.1213 0.064918282 -0.61326799 1.01989 -0.21186714 -2225.1213 0 953600 -2225.1213 -2225.1213 -0.08021357 0.083340922 -0.11020158 -0.21378005 -2225.1213 0 953700 -2225.1213 -2225.1213 0.026986651 0.26432126 -0.36281946 0.17945814 -2225.1213 0 953800 -2225.1213 -2225.1213 0.0068949318 -0.0031754751 0.0077860419 0.016074229 -2225.1213 0 953900 -2225.1213 -2225.1213 4.9991555e-05 5.2818297e-05 4.8190054e-05 4.8966314e-05 -2225.1213 0 954000 -2225.1213 -2225.1213 4.3419407e-06 1.2871457e-06 4.7532572e-06 6.9854193e-06 -2225.1213 0 954100 -2225.1213 -2225.1213 7.7837625e-07 1.1287198e-06 5.367821e-07 6.6962685e-07 -2225.1213 0 954200 -2225.1213 -2225.1213 -3.2268181e-07 -9.9593105e-08 1.8984146e-07 -1.0582938e-06 -2225.1213 0 954226 -2225.1213 -2225.1213 2.7337485e-08 1.4952556e-08 2.250731e-08 4.4552589e-08 -2225.1213 0 Loop time of 4.16719 on 1 procs for 1249 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 = -2225.08645218 -2225.12134359 -2225.12134359 Force two-norm initial, final = 12.0112 6.31442e-11 Force max component initial, final = 9.52931 4.22426e-11 Final line search alpha, max atom move = 1 4.22426e-11 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.172 | 3.172 | 3.172 | 0.0 | 76.12 Neigh | 0.42122 | 0.42122 | 0.42122 | 0.0 | 10.11 Comm | 0.13916 | 0.13916 | 0.13916 | 0.0 | 3.34 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.01 Modify | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 0.03 Other | | 0.433 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 220 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 : 954226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954226 -2225.7349 -2225.7349 -3258.8765 5089.3988 -6318.0373 -8547.9909 -2225.7349 0 954300 -2225.7603 -2225.7603 -329.11231 91.003762 -922.26218 -156.07852 -2225.7603 0 954400 -2225.7608 -2225.7608 22.134567 27.932568 -19.04812 57.519253 -2225.7608 0 954500 -2225.7608 -2225.7608 -7.0398963 10.417725 -11.166564 -20.37085 -2225.7608 0 954600 -2225.7608 -2225.7608 -3.2472244 -3.7413802 -11.849115 5.8488217 -2225.7608 0 954700 -2225.7608 -2225.7608 -2.3529968 -6.8068518 -2.8946342 2.6424957 -2225.7608 0 954800 -2225.7608 -2225.7608 -1.4811276 -2.6566561 -0.48432559 -1.3024011 -2225.7608 0 954900 -2225.7608 -2225.7608 0.73907936 0.67397877 1.0264382 0.51682113 -2225.7608 0 Loop time of 2.61101 on 1 procs for 674 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.73487481 -2225.76076558 -2225.76076558 Force two-norm initial, final = 11.4738 0.0013906 Force max component initial, final = 8.10256 0.000972956 Final line search alpha, max atom move = 1 0.000972956 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7418 | 1.7418 | 1.7418 | 0.0 | 66.71 Neigh | 0.59793 | 0.59793 | 0.59793 | 0.0 | 22.90 Comm | 0.070213 | 0.070213 | 0.070213 | 0.0 | 2.69 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.03 Other | | 0.2002 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 288 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954900 -2226.0899 -2226.0899 -1707.6051 6073.3499 -6661.2258 -4534.9393 -2226.0899 0 955000 -2226.0991 -2226.0991 16.965999 -8.0256095 151.45961 -92.536008 -2226.0991 0 955100 -2226.0992 -2226.0992 -13.546888 14.373046 -44.121328 -10.89238 -2226.0992 0 955200 -2226.0992 -2226.0992 -8.6627683 -4.6591037 -5.6228432 -15.706358 -2226.0992 0 955300 -2226.0992 -2226.0992 -2.3608847 6.3128331 -13.797055 0.40156794 -2226.0992 0 955400 -2226.0992 -2226.0992 3.6946231 3.2966052 4.252152 3.5351121 -2226.0992 0 955500 -2226.0992 -2226.0992 -0.089079092 0.0094321731 0.39801973 -0.67468918 -2226.0992 0 955600 -2226.0992 -2226.0992 0.13410283 0.1454545 0.29718253 -0.040328536 -2226.0992 0 955700 -2226.0992 -2226.0992 -0.00094994721 -0.0078447245 0.015135825 -0.010140942 -2226.0992 0 955800 -2226.0992 -2226.0992 -0.0015846311 0.0020482773 -0.0019809438 -0.0048212269 -2226.0992 0 955900 -2226.0992 -2226.0992 -0.00015287734 -0.0001219955 6.1828959e-05 -0.00039846547 -2226.0992 0 955983 -2226.0992 -2226.0992 1.6307175e-05 1.0824781e-05 -2.3752234e-06 4.0471967e-05 -2226.0992 0 Loop time of 3.70952 on 1 procs for 1083 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 = -2226.08992934 -2226.09919331 -2226.09919331 Force two-norm initial, final = 9.67628 8.14113e-08 Force max component initial, final = 6.31297 3.83572e-08 Final line search alpha, max atom move = 1 3.83572e-08 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.645 | 2.645 | 2.645 | 0.0 | 71.30 Neigh | 0.52984 | 0.52984 | 0.52984 | 0.0 | 14.28 Comm | 0.12896 | 0.12896 | 0.12896 | 0.0 | 3.48 Output | 0.016858 | 0.016858 | 0.016858 | 0.0 | 0.45 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.03 Other | | 0.3877 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 260 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955983 -2225.9409 -2225.9409 817.50921 6764.2364 -6496.8234 2185.1146 -2225.9409 0 956000 -2225.9452 -2225.9452 134.99507 185.70633 160.16866 59.110214 -2225.9452 0 956100 -2225.9457 -2225.9457 18.34683 15.901254 19.967697 19.171539 -2225.9457 0 956200 -2225.9457 -2225.9457 -13.435322 -6.2419318 -25.901159 -8.1628759 -2225.9457 0 956300 -2225.9458 -2225.9458 18.665969 6.4900036 28.616787 20.891116 -2225.9458 0 956400 -2225.9458 -2225.9458 -7.1041457 -2.3006391 -6.4291433 -12.582655 -2225.9458 0 956500 -2225.9458 -2225.9458 -0.091049093 -0.049177312 -0.13008813 -0.093881834 -2225.9458 0 956600 -2225.9458 -2225.9458 -0.01204153 -0.014934716 -0.014296007 -0.006893866 -2225.9458 0 956655 -2225.9458 -2225.9458 0.007440088 0.0004539756 0.016901553 0.004964735 -2225.9458 0 Loop time of 2.41444 on 1 procs for 672 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.94090052 -2225.94575307 -2225.94575307 Force two-norm initial, final = 9.17799 2.99282e-05 Force max component initial, final = 6.41001 1.60216e-05 Final line search alpha, max atom move = 1 1.60216e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7255 | 1.7255 | 1.7255 | 0.0 | 71.47 Neigh | 0.37615 | 0.37615 | 0.37615 | 0.0 | 15.58 Comm | 0.10957 | 0.10957 | 0.10957 | 0.0 | 4.54 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.03 Other | | 0.2023 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 220 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956655 -2225.149 -2225.149 4107.7874 6966.1318 -5728.8555 11086.086 -2225.149 0 956700 -2225.1879 -2225.1879 423.86206 136.01059 27.50197 1108.0736 -2225.1879 0 956800 -2225.1897 -2225.1897 88.643305 345.53966 84.422359 -164.03211 -2225.1897 0 956900 -2225.1899 -2225.1899 6.8533959 -37.5263 24.816963 33.269525 -2225.1899 0 957000 -2225.1899 -2225.1899 -23.23331 -10.201873 -45.83534 -13.662717 -2225.1899 0 957100 -2225.1899 -2225.1899 0.87547964 0.58728356 2.6080504 -0.56889506 -2225.1899 0 957200 -2225.1899 -2225.1899 -0.23831953 -0.26528155 0.10723638 -0.55691341 -2225.1899 0 957271 -2225.1899 -2225.1899 -0.034455465 -0.02714294 -0.025270871 -0.050952584 -2225.1899 0 Loop time of 2.24206 on 1 procs for 616 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.14904514 -2225.18994234 -2225.18994234 Force two-norm initial, final = 13.9956 7.05856e-05 Force max component initial, final = 10.506 4.82828e-05 Final line search alpha, max atom move = 1 4.82828e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5587 | 1.5587 | 1.5587 | 0.0 | 69.52 Neigh | 0.42544 | 0.42544 | 0.42544 | 0.0 | 18.98 Comm | 0.08142 | 0.08142 | 0.08142 | 0.0 | 3.63 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.03 Other | | 0.1756 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7895 ave 7895 max 7895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 210 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957271 -2223.7514 -2223.7514 7472.1433 6457.3164 -4502.1093 20461.223 -2223.7514 0 957300 -2223.864 -2223.864 -1130.263 2094.011 -407.81595 -5076.9839 -2223.864 0 957400 -2223.8731 -2223.8731 -2.1958613 -100.60095 52.671184 41.342182 -2223.8731 0 957500 -2223.8732 -2223.8732 12.258681 64.165849 -64.574735 37.18493 -2223.8732 0 957600 -2223.8732 -2223.8732 1.7613759 2.6374794 -4.8477459 7.4943943 -2223.8732 0 957700 -2223.8732 -2223.8732 0.27210491 0.89503657 0.67371812 -0.75243995 -2223.8732 0 957800 -2223.8732 -2223.8732 0.013493375 0.0040990715 0.021335397 0.015045656 -2223.8732 0 957900 -2223.8732 -2223.8732 -0.0056006773 -0.0010010885 -0.0068445948 -0.0089563487 -2223.8732 0 958000 -2223.8732 -2223.8732 0.00016436725 0.00013915858 0.00018710781 0.00016683537 -2223.8732 0 958100 -2223.8732 -2223.8732 -4.5610195e-09 -1.4742407e-07 1.1074748e-07 2.2993538e-08 -2223.8732 0 958133 -2223.8732 -2223.8732 -1.4146229e-08 -2.3709812e-08 -4.5579356e-09 -1.4170938e-08 -2223.8732 0 Loop time of 3.09404 on 1 procs for 862 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 = -2223.75141054 -2223.87319617 -2223.87319617 Force two-norm initial, final = 21.715 6.00732e-11 Force max component initial, final = 19.3946 2.24809e-11 Final line search alpha, max atom move = 1 2.24809e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1815 | 2.1815 | 2.1815 | 0.0 | 70.50 Neigh | 0.52261 | 0.52261 | 0.52261 | 0.0 | 16.89 Comm | 0.1315 | 0.1315 | 0.1315 | 0.0 | 4.25 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.03 Other | | 0.2572 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 237 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958133 -2221.9578 -2221.9578 9909.9255 5139.5933 -3217.1651 27807.348 -2221.9578 0 958200 -2222.1649 -2222.1649 -458.22959 94.274136 -526.25474 -942.70816 -2222.1649 0 958300 -2222.1675 -2222.1675 -270.92605 -154.23514 -74.037882 -584.50513 -2222.1675 0 958400 -2222.1677 -2222.1677 -0.71080979 167.3048 -114.75823 -54.678997 -2222.1677 0 958500 -2222.1677 -2222.1677 6.7915228 90.226857 -57.286346 -12.565942 -2222.1677 0 958600 -2222.1677 -2222.1677 2.2111555 2.4858765 2.1747493 1.9728409 -2222.1677 0 958700 -2222.1677 -2222.1677 -0.00061419576 -0.32407453 -0.72146176 1.0436937 -2222.1677 0 958800 -2222.1677 -2222.1677 0.10263323 -0.16955773 -0.087311913 0.56476933 -2222.1677 0 958900 -2222.1677 -2222.1677 0.31676 0.78299309 0.31258157 -0.14529464 -2222.1677 0 958989 -2222.1677 -2222.1677 -0.01051316 -0.026520243 0.0005828929 -0.005602131 -2222.1677 0 Loop time of 3.22145 on 1 procs for 856 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 = -2221.9577975 -2222.16769913 -2222.16769913 Force two-norm initial, final = 28.28 2.70754e-05 Force max component initial, final = 26.3677 2.51612e-05 Final line search alpha, max atom move = 1 2.51612e-05 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2414 | 2.2414 | 2.2414 | 0.0 | 69.58 Neigh | 0.57909 | 0.57909 | 0.57909 | 0.0 | 17.98 Comm | 0.1218 | 0.1218 | 0.1218 | 0.0 | 3.78 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.03 Other | | 0.278 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 Neighbor list builds = 299 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958989 -2220.0198 -2220.0198 11312.069 3602.3097 -2036.06 32369.958 -2220.0198 0 959000 -2220.2367 -2220.2367 -1442.8947 -1612.5339 -1605.5574 -1110.5929 -2220.2367 0 959100 -2220.285 -2220.285 -399.77564 -418.10192 -692.23315 -88.991841 -2220.285 0 959200 -2220.2875 -2220.2875 -26.410133 -72.615826 -31.108872 24.494298 -2220.2875 0 959300 -2220.2876 -2220.2876 -4.50709 -3.277249 -8.2534225 -1.9905983 -2220.2876 0 959400 -2220.2876 -2220.2876 -4.1693219 13.388604 -14.532554 -11.364015 -2220.2876 0 959500 -2220.2876 -2220.2876 -1.5639527 -4.5785948 -1.4918025 1.3785393 -2220.2876 0 959600 -2220.2876 -2220.2876 0.014939593 0.35553186 -0.53819955 0.22748646 -2220.2876 0 959700 -2220.2876 -2220.2876 0.031246192 0.033706877 0.033390146 0.026641554 -2220.2876 0 959800 -2220.2876 -2220.2876 2.2447895e-06 1.0574713e-05 -2.3344805e-05 1.950446e-05 -2220.2876 0 959838 -2220.2876 -2220.2876 6.011237e-05 0.00018561062 -6.4438805e-06 1.1703737e-06 -2220.2876 0 Loop time of 3.038 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 = -2220.01982542 -2220.28758564 -2220.28758564 Force two-norm initial, final = 32.4173 1.78119e-07 Force max component initial, final = 30.7099 1.76216e-07 Final line search alpha, max atom move = 1 1.76216e-07 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1518 | 2.1518 | 2.1518 | 0.0 | 70.83 Neigh | 0.6085 | 0.6085 | 0.6085 | 0.0 | 20.03 Comm | 0.07782 | 0.07782 | 0.07782 | 0.0 | 2.56 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.03 Other | | 0.1987 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59768 ave 59768 max 59768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59768 Ave neighs/atom = 515.241 Neighbor list builds = 267 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959838 -2218.1293 -2218.1293 11381.261 1923.6349 -1215.4535 33435.6 -2218.1293 0 959900 -2218.3991 -2218.3991 -25.446321 -82.743617 -125.82093 132.22559 -2218.3991 0 960000 -2218.4076 -2218.4076 207.84479 241.93592 182.32248 199.27597 -2218.4076 0 960100 -2218.4078 -2218.4078 10.498367 2.0727848 22.749724 6.6725909 -2218.4078 0 960200 -2218.4079 -2218.4079 -7.3256563 -5.2618478 -9.2198623 -7.4952588 -2218.4079 0 960300 -2218.4079 -2218.4079 7.3718665 -3.3424486 4.5926454 20.865403 -2218.4079 0 960400 -2218.4079 -2218.4079 2.0075507 -4.0693512 3.9954174 6.0965861 -2218.4079 0 960500 -2218.4079 -2218.4079 0.026025637 0.0046699369 0.080372875 -0.0069659012 -2218.4079 0 960600 -2218.4079 -2218.4079 1.7812397e-05 -1.6946877e-05 1.0073499e-05 6.031057e-05 -2218.4079 0 960700 -2218.4079 -2218.4079 4.2945594e-07 1.466788e-06 -5.9832514e-07 4.1990491e-07 -2218.4079 0 960706 -2218.4079 -2218.4079 -1.1718946e-07 -2.9892458e-07 -8.6854298e-08 3.4210511e-08 -2218.4079 0 Loop time of 3.18014 on 1 procs for 868 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.12927215 -2218.40785872 -2218.40785872 Force two-norm initial, final = 33.2906 3.72949e-10 Force max component initial, final = 31.7401 2.83982e-10 Final line search alpha, max atom move = 1 2.83982e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1323 | 2.1323 | 2.1323 | 0.0 | 67.05 Neigh | 0.58118 | 0.58118 | 0.58118 | 0.0 | 18.28 Comm | 0.16133 | 0.16133 | 0.16133 | 0.0 | 5.07 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.03 Other | | 0.3042 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7919 ave 7919 max 7919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 310 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960706 -2216.385 -2216.385 10797.09 711.47012 -676.75972 32356.559 -2216.385 0 960800 -2216.6389 -2216.6389 58.358776 6.5792414 30.577413 137.91967 -2216.6389 0 960900 -2216.6412 -2216.6412 -10.931377 -17.881174 -32.872372 17.959415 -2216.6412 0 961000 -2216.6412 -2216.6412 3.3766662 5.012165 4.5475919 0.57024179 -2216.6412 0 961100 -2216.6413 -2216.6413 -0.0070005152 -0.041604876 0.049729388 -0.029126058 -2216.6413 0 961200 -2216.6413 -2216.6413 -0.00091535478 -0.0039720124 0.0046413896 -0.0034154416 -2216.6413 0 961300 -2216.6413 -2216.6413 -0.00031875213 -0.001680387 0.0018762578 -0.0011521272 -2216.6413 0 961400 -2216.6413 -2216.6413 -2.7378779e-06 -1.2513145e-05 1.3243021e-05 -8.9435098e-06 -2216.6413 0 961500 -2216.6413 -2216.6413 1.2720886e-07 3.012689e-06 -2.2354974e-06 -3.9556505e-07 -2216.6413 0 961516 -2216.6413 -2216.6413 2.4636148e-07 4.6053008e-07 2.7300153e-07 5.552817e-09 -2216.6413 0 Loop time of 2.87361 on 1 procs for 810 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 = -2216.38504417 -2216.64125269 -2216.64125269 Force two-norm initial, final = 32.1373 5.84015e-10 Force max component initial, final = 30.7354 4.37782e-10 Final line search alpha, max atom move = 1 4.37782e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9792 | 1.9792 | 1.9792 | 0.0 | 68.87 Neigh | 0.49627 | 0.49627 | 0.49627 | 0.0 | 17.27 Comm | 0.1369 | 0.1369 | 0.1369 | 0.0 | 4.76 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.03 Other | | 0.2601 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 229 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961516 -2214.8294 -2214.8294 9821.7948 -163.70673 -287.08995 29916.181 -2214.8294 0 961600 -2215.0449 -2215.0449 -244.65972 -291.94426 -1.9369174 -440.09798 -2215.0449 0 961700 -2215.047 -2215.047 -15.673557 27.607642 -73.216611 -1.4117029 -2215.047 0 961800 -2215.0471 -2215.0471 1.9229366 -36.942427 13.672637 29.0386 -2215.0471 0 961900 -2215.0471 -2215.0471 -14.616927 -21.25606 -11.519805 -11.074914 -2215.0471 0 962000 -2215.0471 -2215.0471 -1.1188494 -2.1849271 -0.75596481 -0.41565635 -2215.0471 0 962100 -2215.0471 -2215.0471 0.023547363 -0.072318129 -0.13723637 0.28019659 -2215.0471 0 962200 -2215.0471 -2215.0471 0.19500574 0.42287554 0.16092914 0.0012125296 -2215.0471 0 962300 -2215.0471 -2215.0471 0.0001074204 0.00055447457 -0.0014883555 0.0012561421 -2215.0471 0 962377 -2215.0471 -2215.0471 0.00040753109 8.8638676e-05 0.00045838109 0.00067557349 -2215.0471 0 Loop time of 2.95168 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 = -2214.82937813 -2215.04710309 -2215.04710309 Force two-norm initial, final = 29.6807 8.44034e-07 Force max component initial, final = 28.4352 6.42111e-07 Final line search alpha, max atom move = 1 6.42111e-07 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2183 | 2.2183 | 2.2183 | 0.0 | 75.15 Neigh | 0.34749 | 0.34749 | 0.34749 | 0.0 | 11.77 Comm | 0.098648 | 0.098648 | 0.098648 | 0.0 | 3.34 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.03 Other | | 0.2861 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59777 ave 59777 max 59777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59777 Ave neighs/atom = 515.319 Neighbor list builds = 211 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962377 -2213.4772 -2213.4772 8669.8334 -649.13272 -111.99942 26770.632 -2213.4772 0 962400 -2213.6326 -2213.6326 515.44638 5023.4317 -3798.3137 321.22108 -2213.6326 0 962500 -2213.6506 -2213.6506 77.111798 36.164808 188.3289 6.8416809 -2213.6506 0 962600 -2213.6509 -2213.6509 47.399694 90.128286 -13.03994 65.110735 -2213.6509 0 962700 -2213.651 -2213.651 -13.168664 0.37717439 -26.117896 -13.765271 -2213.651 0 962800 -2213.651 -2213.651 0.62293602 -4.27389 12.956459 -6.8137607 -2213.651 0 962900 -2213.651 -2213.651 -1.0006247 -1.2133573 -0.8022163 -0.98630042 -2213.651 0 962913 -2213.651 -2213.651 -0.54558221 -0.90275864 -0.69398505 -0.040002953 -2213.651 0 Loop time of 2.2751 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 = -2213.47719179 -2213.6509881 -2213.6509881 Force two-norm initial, final = 26.5455 0.00127577 Force max component initial, final = 25.4608 0.000859128 Final line search alpha, max atom move = 1 0.000859128 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3223 | 1.3223 | 1.3223 | 0.0 | 58.12 Neigh | 0.65373 | 0.65373 | 0.65373 | 0.0 | 28.73 Comm | 0.064492 | 0.064492 | 0.064492 | 0.0 | 2.83 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.03 Other | | 0.2338 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59769 ave 59769 max 59769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59769 Ave neighs/atom = 515.25 Neighbor list builds = 303 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962913 -2213.7063 -2213.7063 -309.10774 -68.742322 110.44324 -969.02412 -2213.7063 0 963000 -2213.7066 -2213.7066 -1.6152489 -2.8503656 0.54962755 -2.5450088 -2213.7066 0 963100 -2213.7066 -2213.7066 0.51814728 2.3917703 -2.7287753 1.8914469 -2213.7066 0 963200 -2213.7066 -2213.7066 -0.61434611 -0.80415364 -0.38223198 -0.65665271 -2213.7066 0 963278 -2213.7066 -2213.7066 0.00908878 0.078108972 0.0060863343 -0.056928966 -2213.7066 0 Loop time of 1.24705 on 1 procs for 365 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.70633043 -2213.70659327 -2213.70659327 Force two-norm initial, final = 0.968086 9.74383e-05 Force max component initial, final = 0.922121 7.43267e-05 Final line search alpha, max atom move = 1 7.43267e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87556 | 0.87556 | 0.87556 | 0.0 | 70.21 Neigh | 0.23073 | 0.23073 | 0.23073 | 0.0 | 18.50 Comm | 0.0242 | 0.0242 | 0.0242 | 0.0 | 1.94 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.03 Other | | 0.1161 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 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 : 963278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963278 -2212.3791 -2212.3791 7430.9028 -1016.3776 0.9475564 23308.138 -2212.3791 0 963300 -2212.4961 -2212.4961 -6.9048292 942.60729 -1077.0433 113.7215 -2212.4961 0 963400 -2212.511 -2212.511 -616.90884 -1041.5959 -418.17439 -390.95623 -2212.511 0 963500 -2212.5112 -2212.5112 -11.778089 -37.736266 2.1468117 0.255187 -2212.5112 0 963600 -2212.5112 -2212.5112 3.2343866 17.232711 -6.036075 -1.4934767 -2212.5112 0 963700 -2212.5112 -2212.5112 1.494205 0.026320599 1.9136077 2.5426868 -2212.5112 0 963800 -2212.5112 -2212.5112 0.21404729 -0.63002451 2.0551375 -0.78297113 -2212.5112 0 963900 -2212.5112 -2212.5112 0.017310424 -0.034040172 -0.0079602141 0.093931659 -2212.5112 0 963910 -2212.5112 -2212.5112 -0.076288819 -0.19891724 0.094998295 -0.12494751 -2212.5112 0 Loop time of 2.24887 on 1 procs for 632 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.37910892 -2212.51121237 -2212.51121237 Force two-norm initial, final = 23.1087 0.000249581 Force max component initial, final = 22.1795 0.00018939 Final line search alpha, max atom move = 1 0.00018939 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5557 | 1.5557 | 1.5557 | 0.0 | 69.18 Neigh | 0.37113 | 0.37113 | 0.37113 | 0.0 | 16.50 Comm | 0.085451 | 0.085451 | 0.085451 | 0.0 | 3.80 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.03 Other | | 0.2357 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 188 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963910 -2211.4155 -2211.4155 6151.028 -1187.5301 31.689786 19608.924 -2211.4155 0 964000 -2211.5098 -2211.5098 -360.56682 -556.4935 -338.7389 -186.46806 -2211.5098 0 964100 -2211.5104 -2211.5104 31.22394 151.37995 13.704696 -71.412825 -2211.5104 0 964200 -2211.5104 -2211.5104 4.9281862 4.9611409 10.775847 -0.95242879 -2211.5104 0 964300 -2211.5104 -2211.5104 -1.2606623 -1.5620797 -1.4377278 -0.78217949 -2211.5104 0 964400 -2211.5104 -2211.5104 -0.39670504 -0.47157374 -0.69324067 -0.025300695 -2211.5104 0 964500 -2211.5104 -2211.5104 0.001806794 0.0078270054 -0.017723656 0.015317033 -2211.5104 0 964541 -2211.5104 -2211.5104 -0.00022492696 0.000668694 0.00030250273 -0.0016459776 -2211.5104 0 Loop time of 2.37861 on 1 procs for 631 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 = -2211.41548737 -2211.51040947 -2211.51040947 Force two-norm initial, final = 19.4553 5.86223e-06 Force max component initial, final = 18.6686 1.56705e-06 Final line search alpha, max atom move = 1 1.56705e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5472 | 1.5472 | 1.5472 | 0.0 | 65.05 Neigh | 0.54119 | 0.54119 | 0.54119 | 0.0 | 22.75 Comm | 0.086477 | 0.086477 | 0.086477 | 0.0 | 3.64 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.03 Other | | 0.2029 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 258 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 : 964541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964541 -2210.6303 -2210.6303 4982.1997 -1189.7167 71.946897 16064.369 -2210.6303 0 964600 -2210.6928 -2210.6928 802.45436 1225.7221 697.44209 484.19893 -2210.6928 0 964700 -2210.6948 -2210.6948 2.2412691 40.078187 -0.7233101 -32.63107 -2210.6948 0 964800 -2210.6948 -2210.6948 -13.720382 -22.525099 1.0346289 -19.670674 -2210.6948 0 964900 -2210.6948 -2210.6948 6.6833476 7.5411077 3.7974555 8.7114795 -2210.6948 0 965000 -2210.6948 -2210.6948 0.57130839 1.250863 0.24369095 0.21937121 -2210.6948 0 965100 -2210.6948 -2210.6948 0.42032433 0.40851704 0.25871583 0.5937401 -2210.6948 0 965199 -2210.6948 -2210.6948 -0.01018732 -0.029504959 -0.0006707838 -0.0003862186 -2210.6948 0 Loop time of 2.45686 on 1 procs for 658 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 = -2210.63025466 -2210.69481722 -2210.69481722 Force two-norm initial, final = 15.9477 4.05087e-05 Force max component initial, final = 15.3005 2.81131e-05 Final line search alpha, max atom move = 1 2.81131e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6959 | 1.6959 | 1.6959 | 0.0 | 69.03 Neigh | 0.51116 | 0.51116 | 0.51116 | 0.0 | 20.81 Comm | 0.063448 | 0.063448 | 0.063448 | 0.0 | 2.58 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.03 Other | | 0.1854 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 237 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 : 965199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965199 -2210.0137 -2210.0137 3885.2034 -1060.0237 100.64127 12614.993 -2210.0137 0 965200 -2210.016 -2210.016 -2628.4196 -3055.4889 -2779.7399 -2050.03 -2210.016 0 965300 -2210.054 -2210.054 -35.736818 169.79036 -238.99083 -38.009979 -2210.054 0 965400 -2210.0543 -2210.0543 -46.059277 -1.9066749 -27.151882 -109.11927 -2210.0543 0 965500 -2210.0543 -2210.0543 2.0315877 18.428197 -3.6351581 -8.6982754 -2210.0543 0 965600 -2210.0543 -2210.0543 -0.89733737 -0.40225748 -1.3037129 -0.98604175 -2210.0543 0 965700 -2210.0543 -2210.0543 0.12454507 -1.4551432 0.79878092 1.0299975 -2210.0543 0 965800 -2210.0543 -2210.0543 0.52108973 0.56479612 0.77834677 0.22012631 -2210.0543 0 965829 -2210.0543 -2210.0543 -0.20076942 -0.26831188 -0.1737527 -0.16024368 -2210.0543 0 Loop time of 2.31492 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 = -2210.01367816 -2210.05427065 -2210.05427065 Force two-norm initial, final = 12.5319 0.000502237 Force max component initial, final = 12.0194 0.000255725 Final line search alpha, max atom move = 1 0.000255725 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5705 | 1.5705 | 1.5705 | 0.0 | 67.84 Neigh | 0.47113 | 0.47113 | 0.47113 | 0.0 | 20.35 Comm | 0.070905 | 0.070905 | 0.070905 | 0.0 | 3.06 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.03 Other | | 0.2015 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59623 ave 59623 max 59623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59623 Ave neighs/atom = 513.991 Neighbor list builds = 212 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965829 -2209.5572 -2209.5572 2829.6326 -839.22345 44.709729 9283.4116 -2209.5572 0 965900 -2209.579 -2209.579 124.03697 209.63601 35.725528 126.74937 -2209.579 0 966000 -2209.5797 -2209.5797 4.0209706 24.932384 -7.7429259 -5.1265462 -2209.5797 0 966100 -2209.5797 -2209.5797 1.6696841 -4.7954466 -0.06044361 9.8649425 -2209.5797 0 966200 -2209.5797 -2209.5797 -0.16916707 -0.098592497 1.2790071 -1.6879158 -2209.5797 0 966300 -2209.5797 -2209.5797 -0.51986328 -0.21401712 -0.26211514 -1.0834576 -2209.5797 0 966400 -2209.5797 -2209.5797 -0.0035303013 0.012723798 0.26319669 -0.28651139 -2209.5797 0 966401 -2209.5797 -2209.5797 -0.31576373 -0.33117747 -0.37964859 -0.23646514 -2209.5797 0 Loop time of 2.07244 on 1 procs for 572 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.55717141 -2209.57972523 -2209.57972523 Force two-norm initial, final = 9.22939 0.00056224 Force max component initial, final = 8.84768 0.000361899 Final line search alpha, max atom move = 1 0.000361899 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4418 | 1.4418 | 1.4418 | 0.0 | 69.57 Neigh | 0.34188 | 0.34188 | 0.34188 | 0.0 | 16.50 Comm | 0.11335 | 0.11335 | 0.11335 | 0.0 | 5.47 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.03 Other | | 0.1747 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 170 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966401 -2209.2541 -2209.2541 1837.0339 -589.00363 -3.9912919 6104.0966 -2209.2541 0 966500 -2209.2641 -2209.2641 -241.65761 -419.31039 350.95634 -656.61877 -2209.2641 0 966600 -2209.2642 -2209.2642 -20.846766 -17.409989 -27.585143 -17.545165 -2209.2642 0 966700 -2209.2642 -2209.2642 -0.91435909 -1.4866489 0.48893629 -1.7453647 -2209.2642 0 966800 -2209.2642 -2209.2642 0.35967624 0.48603694 0.0064707727 0.58652102 -2209.2642 0 966900 -2209.2642 -2209.2642 0.73020614 0.41235286 -0.14778362 1.9260492 -2209.2642 0 967000 -2209.2642 -2209.2642 0.36858551 0.13022125 -0.4855576 1.4610929 -2209.2642 0 967100 -2209.2642 -2209.2642 0.062464805 0.26866123 -0.028253429 -0.053013387 -2209.2642 0 967157 -2209.2642 -2209.2642 -0.063320974 -0.044146681 -0.086407101 -0.059409139 -2209.2642 0 Loop time of 2.6047 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 = -2209.25412161 -2209.26422086 -2209.26422086 Force two-norm initial, final = 6.07548 0.000111538 Force max component initial, final = 5.81884 8.23799e-05 Final line search alpha, max atom move = 1 8.23799e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9373 | 1.9373 | 1.9373 | 0.0 | 74.38 Neigh | 0.33708 | 0.33708 | 0.33708 | 0.0 | 12.94 Comm | 0.058078 | 0.058078 | 0.058078 | 0.0 | 2.23 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.03 Other | | 0.2712 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59641 ave 59641 max 59641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59641 Ave neighs/atom = 514.147 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 : 967157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967157 -2209.1004 -2209.1004 916.76701 -269.80495 -45.816071 3065.9221 -2209.1004 0 967200 -2209.103 -2209.103 103.04303 257.13877 14.636845 37.353472 -2209.103 0 967300 -2209.1031 -2209.1031 1.6063821 4.5564042 -15.399134 15.661876 -2209.1031 0 967400 -2209.1031 -2209.1031 5.4874116 4.3315019 2.7540978 9.3766351 -2209.1031 0 967500 -2209.1031 -2209.1031 0.51973111 0.71641085 0.27503498 0.56774749 -2209.1031 0 967600 -2209.1031 -2209.1031 0.64687662 0.50832993 -0.024038268 1.4563382 -2209.1031 0 967659 -2209.1031 -2209.1031 -0.22476895 -0.2768907 -0.20440897 -0.19300718 -2209.1031 0 Loop time of 1.77849 on 1 procs for 502 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 = -2209.10039455 -2209.10313756 -2209.10313756 Force two-norm initial, final = 3.05725 0.000558374 Force max component initial, final = 2.92307 0.00026401 Final line search alpha, max atom move = 1 0.00026401 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3131 | 1.3131 | 1.3131 | 0.0 | 73.83 Neigh | 0.25778 | 0.25778 | 0.25778 | 0.0 | 14.49 Comm | 0.075705 | 0.075705 | 0.075705 | 0.0 | 4.26 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.03 Other | | 0.1312 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59656 ave 59656 max 59656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59656 Ave neighs/atom = 514.276 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 : 967659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967659 -2209.093 -2209.093 60.121491 38.587692 -56.028902 197.80568 -2209.093 0 967700 -2209.0932 -2209.0932 -43.438884 -91.462831 -23.650979 -15.202843 -2209.0932 0 967800 -2209.0932 -2209.0932 -5.3736461 -5.2491802 0.17833399 -11.050092 -2209.0932 0 967900 -2209.0932 -2209.0932 -5.1987357 -2.029799 -6.5080093 -7.0583987 -2209.0932 0 968000 -2209.0932 -2209.0932 -0.16541471 -0.58928634 0.20981642 -0.1167742 -2209.0932 0 968100 -2209.0932 -2209.0932 -0.82073442 -1.2988679 -0.32645529 -0.8368801 -2209.0932 0 968200 -2209.0932 -2209.0932 -0.13334354 -0.042339116 -0.21000246 -0.14768905 -2209.0932 0 968257 -2209.0932 -2209.0932 0.013444292 0.0018686899 0.0068186555 0.031645529 -2209.0932 0 Loop time of 2.02313 on 1 procs for 598 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.09298287 -2209.09317187 -2209.09317187 Force two-norm initial, final = 0.298024 9.32569e-05 Force max component initial, final = 0.188603 3.01733e-05 Final line search alpha, max atom move = 1 3.01733e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5511 | 1.5511 | 1.5511 | 0.0 | 76.67 Neigh | 0.24096 | 0.24096 | 0.24096 | 0.0 | 11.91 Comm | 0.10809 | 0.10809 | 0.10809 | 0.0 | 5.34 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.04 Other | | 0.1221 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 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 : 968257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968257 -2209.2316 -2209.2316 -809.23555 243.11124 -27.457656 -2643.3602 -2209.2316 0 968300 -2209.2336 -2209.2336 -176.58293 -173.74017 -166.7465 -189.26211 -2209.2336 0 968400 -2209.2337 -2209.2337 -3.0755119 30.000403 -34.0736 -5.1533384 -2209.2337 0 968500 -2209.2337 -2209.2337 6.0452703 3.1140535 10.088185 4.9335723 -2209.2337 0 968600 -2209.2337 -2209.2337 0.94125748 0.20382209 1.1296895 1.4902609 -2209.2337 0 968700 -2209.2337 -2209.2337 -0.56501691 -0.58057743 -0.20106578 -0.91340752 -2209.2337 0 968800 -2209.2337 -2209.2337 0.00025738419 0.0033073928 -0.0007084118 -0.0018268285 -2209.2337 0 968900 -2209.2337 -2209.2337 -8.0975776e-06 4.3065285e-06 -4.0972376e-05 1.2373115e-05 -2209.2337 0 969000 -2209.2337 -2209.2337 -4.8999405e-07 7.7830401e-09 4.8778983e-06 -6.3556635e-06 -2209.2337 0 969067 -2209.2337 -2209.2337 8.3495058e-07 3.3570245e-07 -9.5463424e-07 3.1237835e-06 -2209.2337 0 Loop time of 2.13538 on 1 procs for 810 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 = -2209.23159968 -2209.23372208 -2209.23372208 Force two-norm initial, final = 2.63544 3.17314e-09 Force max component initial, final = 2.52039 2.97846e-09 Final line search alpha, max atom move = 1 2.97846e-09 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6884 | 1.6884 | 1.6884 | 0.0 | 79.07 Neigh | 0.17537 | 0.17537 | 0.17537 | 0.0 | 8.21 Comm | 0.09798 | 0.09798 | 0.09798 | 0.0 | 4.59 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.04 Other | | 0.1726 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59660 ave 59660 max 59660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59660 Ave neighs/atom = 514.31 Neighbor list builds = 127 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969067 -2209.5187 -2209.5187 -1664.8579 463.68228 -46.378148 -5411.8777 -2209.5187 0 969100 -2209.5267 -2209.5267 -140.21163 -171.62464 -66.674242 -182.336 -2209.5267 0 969200 -2209.5273 -2209.5273 -4.4674771 -0.3150662 -10.842375 -2.24499 -2209.5273 0 969300 -2209.5273 -2209.5273 4.5492107 11.470736 8.3859679 -6.2090719 -2209.5273 0 969400 -2209.5273 -2209.5273 -2.0984351 -3.6299222 0.35041901 -3.015802 -2209.5273 0 969500 -2209.5273 -2209.5273 0.063793294 0.039332408 0.28604387 -0.1339964 -2209.5273 0 969557 -2209.5273 -2209.5273 0.069602156 0.039544203 0.043572524 0.12568974 -2209.5273 0 Loop time of 1.82777 on 1 procs for 490 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 = -2209.51874424 -2209.52727283 -2209.52727283 Force two-norm initial, final = 5.38063 0.000214075 Force max component initial, final = 5.15978 0.000119834 Final line search alpha, max atom move = 1 0.000119834 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2536 | 1.2536 | 1.2536 | 0.0 | 68.59 Neigh | 0.39864 | 0.39864 | 0.39864 | 0.0 | 21.81 Comm | 0.037179 | 0.037179 | 0.037179 | 0.0 | 2.03 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.03 Other | | 0.1377 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59652 ave 59652 max 59652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59652 Ave neighs/atom = 514.241 Neighbor list builds = 184 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969557 -2209.96 -2209.96 -2554.4639 646.16049 -79.931124 -8229.6211 -2209.96 0 969600 -2209.9785 -2209.9785 611.92661 90.424454 825.55523 919.80015 -2209.9785 0 969700 -2209.9794 -2209.9794 -169.34264 -104.86345 -89.05864 -314.10585 -2209.9794 0 969800 -2209.9795 -2209.9795 -4.8388232 -84.166648 12.486415 57.163763 -2209.9795 0 969900 -2209.9795 -2209.9795 1.1720887 1.3714645 1.0129764 1.131825 -2209.9795 0 970000 -2209.9795 -2209.9795 -0.80115918 -0.51701447 -1.5494452 -0.33701789 -2209.9795 0 970100 -2209.9795 -2209.9795 -0.039736351 -0.12200496 0.065243464 -0.062447561 -2209.9795 0 970200 -2209.9795 -2209.9795 -0.0024840201 0.025915632 -0.048030231 0.014662539 -2209.9795 0 970300 -2209.9795 -2209.9795 5.0942052e-06 -0.00044248161 0.00039514187 6.2622361e-05 -2209.9795 0 970400 -2209.9795 -2209.9795 3.1127734e-08 7.2071536e-09 7.6826823e-08 9.3492246e-09 -2209.9795 0 Loop time of 2.90368 on 1 procs for 843 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.95996542 -2209.97953604 -2209.97953604 Force two-norm initial, final = 8.16907 1.81572e-10 Force max component initial, final = 7.8452 7.32245e-11 Final line search alpha, max atom move = 1 7.32245e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0354 | 2.0354 | 2.0354 | 0.0 | 70.10 Neigh | 0.53966 | 0.53966 | 0.53966 | 0.0 | 18.59 Comm | 0.13728 | 0.13728 | 0.13728 | 0.0 | 4.73 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.03 Other | | 0.1903 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59656 ave 59656 max 59656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59656 Ave neighs/atom = 514.276 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 : 970400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970400 -2210.5611 -2210.5611 -3387.3635 855.64137 -88.88059 -10928.851 -2210.5611 0 970500 -2210.5962 -2210.5962 -23.856994 -436.85343 354.30723 10.975216 -2210.5962 0 970600 -2210.5963 -2210.5963 -14.200637 -24.400772 -8.8211321 -9.380008 -2210.5963 0 970700 -2210.5963 -2210.5963 6.312601 14.18429 0.18106702 4.5724461 -2210.5963 0 970800 -2210.5963 -2210.5963 -0.92238971 -3.0357445 -1.9526068 2.2211822 -2210.5963 0 970900 -2210.5963 -2210.5963 0.23993125 0.51063763 -0.14107967 0.3502358 -2210.5963 0 970936 -2210.5963 -2210.5963 0.10957994 0.23276574 0.29106667 -0.19509257 -2210.5963 0 Loop time of 2.01437 on 1 procs for 536 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 = -2210.56114801 -2210.59630398 -2210.59630398 Force two-norm initial, final = 10.8496 0.000446074 Force max component initial, final = 10.4162 0.000277344 Final line search alpha, max atom move = 1 0.000277344 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3988 | 1.3988 | 1.3988 | 0.0 | 69.44 Neigh | 0.36614 | 0.36614 | 0.36614 | 0.0 | 18.18 Comm | 0.068059 | 0.068059 | 0.068059 | 0.0 | 3.38 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.03 Other | | 0.1806 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59647 ave 59647 max 59647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59647 Ave neighs/atom = 514.198 Neighbor list builds = 192 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970936 -2211.3309 -2211.3309 -4274.0816 919.22899 -78.426461 -13663.047 -2211.3309 0 971000 -2211.3856 -2211.3856 -1265.4832 -2455.9374 -749.7119 -590.80015 -2211.3856 0 971100 -2211.3866 -2211.3866 -0.37442787 -20.811031 35.925024 -16.237277 -2211.3866 0 971200 -2211.3867 -2211.3867 -4.3578381 -5.9712963 -5.0100973 -2.0921207 -2211.3867 0 971300 -2211.3867 -2211.3867 -0.75426096 23.296531 4.1373305 -29.696645 -2211.3867 0 971400 -2211.3867 -2211.3867 -0.10168298 0.013704764 0.90742636 -1.2261801 -2211.3867 0 971458 -2211.3867 -2211.3867 0.25576111 0.0046219467 0.69607675 0.066584644 -2211.3867 0 Loop time of 2.04547 on 1 procs for 522 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.33092566 -2211.38667231 -2211.38667231 Force two-norm initial, final = 13.5523 0.000790722 Force max component initial, final = 13.0185 0.000663034 Final line search alpha, max atom move = 1 0.000663034 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4123 | 1.4123 | 1.4123 | 0.0 | 69.05 Neigh | 0.36596 | 0.36596 | 0.36596 | 0.0 | 17.89 Comm | 0.12658 | 0.12658 | 0.12658 | 0.0 | 6.19 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.03 Other | | 0.1399 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59695 ave 59695 max 59695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59695 Ave neighs/atom = 514.612 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 : 971458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971458 -2212.2796 -2212.2796 -5103.157 984.87931 -8.9855799 -16285.365 -2212.2796 0 971500 -2212.3556 -2212.3556 -652.25991 -1054.976 -798.78427 -103.01947 -2212.3556 0 971600 -2212.3605 -2212.3605 -69.792006 -319.69188 -5.7337046 116.04956 -2212.3605 0 971700 -2212.3606 -2212.3606 3.7401443 17.308954 -3.1519804 -2.9365403 -2212.3606 0 971800 -2212.3607 -2212.3607 -2.4443541 -4.7604372 0.23042272 -2.8030478 -2212.3607 0 971900 -2212.3607 -2212.3607 -0.89744024 -2.3415517 -1.8246142 1.4738452 -2212.3607 0 972000 -2212.3607 -2212.3607 0.16296173 -0.23295712 -0.53722414 1.2590664 -2212.3607 0 972072 -2212.3607 -2212.3607 -0.35047481 -0.16572025 -0.29214466 -0.59355952 -2212.3607 0 Loop time of 2.59648 on 1 procs for 614 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.27961627 -2212.36066153 -2212.36066153 Force two-norm initial, final = 16.152 0.000697607 Force max component initial, final = 15.5117 0.000565363 Final line search alpha, max atom move = 1 0.000565363 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6421 | 1.6421 | 1.6421 | 0.0 | 63.24 Neigh | 0.57869 | 0.57869 | 0.57869 | 0.0 | 22.29 Comm | 0.13672 | 0.13672 | 0.13672 | 0.0 | 5.27 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.03 Other | | 0.238 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59707 ave 59707 max 59707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59707 Ave neighs/atom = 514.716 Neighbor list builds = 242 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972072 -2213.4164 -2213.4164 -6009.1372 855.04964 -10.955999 -18871.505 -2213.4164 0 972100 -2213.516 -2213.516 348.07838 563.98856 202.76102 277.48557 -2213.516 0 972200 -2213.5275 -2213.5275 -13.437606 -4.0911851 2.3947802 -38.616413 -2213.5275 0 972300 -2213.5277 -2213.5277 -0.020841609 -2.0969891 1.1779197 0.85654453 -2213.5277 0 972400 -2213.5277 -2213.5277 -30.227527 -27.804104 -42.306493 -20.571983 -2213.5277 0 972500 -2213.5277 -2213.5277 0.094257083 0.064516444 0.13651382 0.08174099 -2213.5277 0 972600 -2213.5277 -2213.5277 -0.026333361 -0.0093129162 -0.092063547 0.02237638 -2213.5277 0 972651 -2213.5277 -2213.5277 0.010933967 -0.068755892 0.072687151 0.028870641 -2213.5277 0 Loop time of 2.32602 on 1 procs for 579 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 = -2213.41642616 -2213.52767177 -2213.52767177 Force two-norm initial, final = 18.7083 0.00018937 Force max component initial, final = 17.9676 6.91758e-05 Final line search alpha, max atom move = 1 6.91758e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5904 | 1.5904 | 1.5904 | 0.0 | 68.37 Neigh | 0.39771 | 0.39771 | 0.39771 | 0.0 | 17.10 Comm | 0.13944 | 0.13944 | 0.13944 | 0.0 | 5.99 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.03 Other | | 0.1977 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 Neighbor list builds = 218 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972651 -2214.7489 -2214.7489 -6908.3026 585.4463 48.208554 -21358.563 -2214.7489 0 972700 -2214.8845 -2214.8845 54.427557 158.98153 34.790048 -30.488905 -2214.8845 0 972800 -2214.894 -2214.894 -44.47725 142.58724 -233.49777 -42.521226 -2214.894 0 972900 -2214.8941 -2214.8941 -32.744277 -40.988693 -0.92707359 -56.317065 -2214.8941 0 973000 -2214.8942 -2214.8942 -27.336821 -26.030855 -16.739211 -39.240397 -2214.8942 0 973100 -2214.8942 -2214.8942 -4.4623821 -8.3782897 -1.7083002 -3.3005564 -2214.8942 0 973200 -2214.8942 -2214.8942 0.20829978 -0.75273819 -0.19642805 1.5740656 -2214.8942 0 973300 -2214.8942 -2214.8942 0.10306826 0.81323345 -0.45293044 -0.051098237 -2214.8942 0 973388 -2214.8942 -2214.8942 -0.019443865 -0.082632257 -0.087848208 0.11214887 -2214.8942 0 Loop time of 2.92544 on 1 procs for 737 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.74888567 -2214.89416058 -2214.89416058 Force two-norm initial, final = 21.1655 0.000258437 Force max component initial, final = 20.3257 0.000106727 Final line search alpha, max atom move = 1 0.000106727 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9846 | 1.9846 | 1.9846 | 0.0 | 67.84 Neigh | 0.62444 | 0.62444 | 0.62444 | 0.0 | 21.35 Comm | 0.12304 | 0.12304 | 0.12304 | 0.0 | 4.21 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.03 Other | | 0.1923 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 248 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973388 -2216.2758 -2216.2758 -7750.6346 137.52089 171.23245 -23560.657 -2216.2758 0 973400 -2216.4191 -2216.4191 742.45785 -246.57329 1076.9316 1397.0153 -2216.4191 0 973500 -2216.4555 -2216.4555 -95.0897 -169.83181 2.636745 -118.07403 -2216.4555 0 973600 -2216.4563 -2216.4563 -42.27638 -41.352734 -41.411998 -44.064408 -2216.4563 0 973700 -2216.4563 -2216.4563 -7.0957422 -4.3875871 19.553861 -36.453501 -2216.4563 0 973800 -2216.4563 -2216.4563 -7.1461645 -10.182537 -11.409101 0.15314419 -2216.4563 0 973900 -2216.4563 -2216.4563 5.590081 4.1421102 3.8264444 8.8016884 -2216.4563 0 974000 -2216.4563 -2216.4563 -0.041894002 -0.09626715 -0.054108667 0.024693812 -2216.4563 0 974100 -2216.4563 -2216.4563 1.5625696e-05 2.8812876e-05 3.4197401e-06 1.4644471e-05 -2216.4563 0 974197 -2216.4563 -2216.4563 5.2352751e-07 3.1775921e-07 3.071766e-07 9.4564672e-07 -2216.4563 0 Loop time of 2.73295 on 1 procs for 809 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 = -2216.2758027 -2216.4563399 -2216.4563399 Force two-norm initial, final = 23.3493 1.01604e-09 Force max component initial, final = 22.4091 8.99454e-10 Final line search alpha, max atom move = 1 8.99454e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8525 | 1.8525 | 1.8525 | 0.0 | 67.79 Neigh | 0.54258 | 0.54258 | 0.54258 | 0.0 | 19.85 Comm | 0.099579 | 0.099579 | 0.099579 | 0.0 | 3.64 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.04 Other | | 0.2371 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7910 ave 7910 max 7910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 268 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974197 -2217.9803 -2217.9803 -8406.7654 -501.97413 395.65772 -25113.98 -2217.9803 0 974200 -2218.0121 -2218.0121 1422.0188 -11651.156 -14162.826 30080.039 -2218.0121 0 974300 -2218.1907 -2218.1907 -910.11044 -425.50513 -812.09283 -1492.7333 -2218.1907 0 974400 -2218.1915 -2218.1915 -12.139974 35.073757 -54.133448 -17.360232 -2218.1915 0 974500 -2218.1916 -2218.1916 -6.0120612 -5.2720697 -3.7718512 -8.9922627 -2218.1916 0 974600 -2218.1916 -2218.1916 25.263748 32.208468 28.548528 15.034247 -2218.1916 0 974700 -2218.1916 -2218.1916 -1.3458313 0.92947099 -4.2238551 -0.74310979 -2218.1916 0 974800 -2218.1916 -2218.1916 -0.33170058 0.61652577 -0.72677512 -0.88485237 -2218.1916 0 974900 -2218.1916 -2218.1916 -0.13663657 -0.090949191 -0.26871051 -0.05025001 -2218.1916 0 974961 -2218.1916 -2218.1916 0.067080009 -0.10164986 0.2691409 0.033748986 -2218.1916 0 Loop time of 3.14635 on 1 procs for 764 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.98034195 -2218.19161653 -2218.19161653 Force two-norm initial, final = 24.9179 0.000282027 Force max component initial, final = 23.8723 0.000255689 Final line search alpha, max atom move = 1 0.000255689 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3129 | 2.3129 | 2.3129 | 0.0 | 73.51 Neigh | 0.53818 | 0.53818 | 0.53818 | 0.0 | 17.10 Comm | 0.075497 | 0.075497 | 0.075497 | 0.0 | 2.40 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.015144 | 0.015144 | 0.015144 | 0.0 | 0.48 Other | | 0.2044 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7919 ave 7919 max 7919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59862 ave 59862 max 59862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59862 Ave neighs/atom = 516.052 Neighbor list builds = 275 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974961 -2219.8131 -2219.8131 -8876.3661 -1365.1352 729.94093 -25993.904 -2219.8131 0 975000 -2220.0289 -2220.0289 572.93628 1492.485 110.37741 115.94643 -2220.0289 0 975100 -2220.0425 -2220.0425 -1476.0243 -2400.7769 -683.73924 -1343.5569 -2220.0425 0 975200 -2220.0431 -2220.0431 47.517215 43.319759 79.05308 20.178805 -2220.0431 0 975300 -2220.0431 -2220.0431 14.585579 1.6191137 30.563785 11.573837 -2220.0431 0 975400 -2220.0431 -2220.0431 -1.060641 -0.92753657 -1.9145527 -0.33983363 -2220.0431 0 975500 -2220.0431 -2220.0431 -0.31191059 -1.5739573 0.31884249 0.31938308 -2220.0431 0 975600 -2220.0431 -2220.0431 1.5871091 0.77704228 1.3084966 2.6757885 -2220.0431 0 975700 -2220.0431 -2220.0431 0.036996168 0.050839722 0.099213952 -0.039065171 -2220.0431 0 975730 -2220.0431 -2220.0431 -0.63905263 -0.59615325 -0.50898959 -0.81201506 -2220.0431 0 Loop time of 3.10171 on 1 procs for 769 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.81306184 -2220.043097 -2220.043097 Force two-norm initial, final = 25.8358 0.00107374 Force max component initial, final = 24.6933 0.000771444 Final line search alpha, max atom move = 1 0.000771444 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.081 | 2.081 | 2.081 | 0.0 | 67.09 Neigh | 0.59749 | 0.59749 | 0.59749 | 0.0 | 19.26 Comm | 0.14522 | 0.14522 | 0.14522 | 0.0 | 4.68 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.03 Other | | 0.2768 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7918 ave 7918 max 7918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 246 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 : 975730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975730 -2221.6787 -2221.6787 -8789.9648 -2468.3269 1416.3402 -25317.908 -2221.6787 0 975800 -2221.8987 -2221.8987 -250.82704 97.950387 -98.285845 -752.14567 -2221.8987 0 975900 -2221.9023 -2221.9023 -33.746767 -35.645483 81.71716 -147.31198 -2221.9023 0 976000 -2221.9023 -2221.9023 -13.57623 -2.1738489 -33.866358 -4.6884839 -2221.9023 0 976100 -2221.9023 -2221.9023 -3.6457404 -3.2211313 -2.7189285 -4.9971614 -2221.9023 0 976200 -2221.9023 -2221.9023 1.4967965 1.5436637 1.4898388 1.4568871 -2221.9023 0 976300 -2221.9024 -2221.9024 0.50539835 1.0622535 0.17342806 0.28051343 -2221.9024 0 976400 -2221.9024 -2221.9024 0.13165714 -0.028498801 0.17350583 0.2499644 -2221.9024 0 976500 -2221.9024 -2221.9024 -0.0029882756 -0.0054440793 -0.0026136225 -0.00090712517 -2221.9024 0 976509 -2221.9024 -2221.9024 4.3746767e-05 -0.00024742811 0.00014371059 0.00023495782 -2221.9024 0 Loop time of 3.16372 on 1 procs for 779 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.67868706 -2221.90235009 -2221.90235009 Force two-norm initial, final = 25.294 5.22662e-07 Force max component initial, final = 24.0358 2.34732e-07 Final line search alpha, max atom move = 1 2.34732e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1427 | 2.1427 | 2.1427 | 0.0 | 67.73 Neigh | 0.59221 | 0.59221 | 0.59221 | 0.0 | 18.72 Comm | 0.17081 | 0.17081 | 0.17081 | 0.0 | 5.40 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.03 Other | | 0.2568 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59934 ave 59934 max 59934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59934 Ave neighs/atom = 516.672 Neighbor list builds = 264 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976509 -2223.4176 -2223.4176 -8040.8795 -3794.7025 2380.419 -22708.355 -2223.4176 0 976600 -2223.5967 -2223.5967 -41.606417 -152.9519 129.83573 -101.70308 -2223.5967 0 976700 -2223.5993 -2223.5993 30.541792 36.831099 19.666717 35.127561 -2223.5993 0 976800 -2223.5994 -2223.5994 -11.002951 -9.5646005 -4.5724135 -18.871839 -2223.5994 0 976900 -2223.5994 -2223.5994 3.8811425 1.5091105 10.906601 -0.77228446 -2223.5994 0 977000 -2223.5994 -2223.5994 -0.36209789 -0.6020865 -0.20278607 -0.28142109 -2223.5994 0 977100 -2223.5994 -2223.5994 -0.47598154 -0.74848774 -0.056634639 -0.62282224 -2223.5994 0 977200 -2223.5994 -2223.5994 0.072021693 0.38023376 -0.17453981 0.01037113 -2223.5994 0 977300 -2223.5994 -2223.5994 -0.0001295742 0.0016358022 -0.00053875461 -0.0014857701 -2223.5994 0 977355 -2223.5994 -2223.5994 -1.3287261e-06 3.0500765e-05 -3.8511582e-05 4.0246387e-06 -2223.5994 0 Loop time of 3.07612 on 1 procs for 846 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 = -2223.4175626 -2223.59939056 -2223.59939056 Force two-norm initial, final = 22.9765 5.38015e-08 Force max component initial, final = 21.5454 3.65176e-08 Final line search alpha, max atom move = 1 3.65176e-08 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1779 | 2.1779 | 2.1779 | 0.0 | 70.80 Neigh | 0.51537 | 0.51537 | 0.51537 | 0.0 | 16.75 Comm | 0.15735 | 0.15735 | 0.15735 | 0.0 | 5.12 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.03 Other | | 0.2242 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7916 ave 7916 max 7916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60007 ave 60007 max 60007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60007 Ave neighs/atom = 517.302 Neighbor list builds = 280 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977355 -2224.8136 -2224.8136 -6559.6445 -5357.2214 3532.3289 -17854.041 -2224.8136 0 977400 -2224.92 -2224.92 -1318.1126 -2159.2788 -159.67642 -1635.3825 -2224.92 0 977500 -2224.925 -2224.925 -28.017744 -27.406495 -49.535997 -7.1107387 -2224.925 0 977600 -2224.9251 -2224.9251 -7.711994 -13.969402 -13.48817 4.3215893 -2224.9251 0 977700 -2224.9251 -2224.9251 4.5745947 -0.34638255 15.094435 -1.0242682 -2224.9251 0 977800 -2224.9251 -2224.9251 -0.56056711 -1.8946777 -0.0062198382 0.21919619 -2224.9251 0 977900 -2224.9251 -2224.9251 -0.85265843 -2.3488725 0.54854047 -0.75764331 -2224.9251 0 978000 -2224.9251 -2224.9251 -0.50779643 -0.66050349 -0.17443545 -0.68845035 -2224.9251 0 978100 -2224.9251 -2224.9251 -0.15977196 -0.66955631 0.27288839 -0.082647953 -2224.9251 0 978200 -2224.9251 -2224.9251 0.036011349 -0.20849362 -0.061374103 0.37790177 -2224.9251 0 978269 -2224.9251 -2224.9251 0.016239477 -0.069671875 0.16322056 -0.044830259 -2224.9251 0 Loop time of 3.45744 on 1 procs for 914 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.81358755 -2224.92506478 -2224.92506478 Force two-norm initial, final = 18.7732 0.000183229 Force max component initial, final = 16.9309 0.000154694 Final line search alpha, max atom move = 1 0.000154694 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5708 | 2.5708 | 2.5708 | 0.0 | 74.36 Neigh | 0.44363 | 0.44363 | 0.44363 | 0.0 | 12.83 Comm | 0.11826 | 0.11826 | 0.11826 | 0.0 | 3.42 Output | 0.01112 | 0.01112 | 0.01112 | 0.0 | 0.32 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.03 Other | | 0.3125 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60110 ave 60110 max 60110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60110 Ave neighs/atom = 518.19 Neighbor list builds = 194 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 : 978269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978269 -2225.661 -2225.661 -3969.0771 -6309.1423 4932.6735 -10530.763 -2225.661 0 978300 -2225.6971 -2225.6971 -225.71599 334.42708 -1266.4894 254.91432 -2225.6971 0 978400 -2225.7014 -2225.7014 27.611753 -11.836876 69.483472 25.188662 -2225.7014 0 978500 -2225.7014 -2225.7014 5.9421554 11.405049 -0.86060909 7.2820262 -2225.7014 0 978600 -2225.7014 -2225.7014 12.870538 -40.483155 9.2381438 69.856626 -2225.7014 0 978691 -2225.7014 -2225.7014 0.090750408 0.2224947 0.19313927 -0.14338274 -2225.7014 0 Loop time of 1.97631 on 1 procs for 422 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.66097994 -2225.70144167 -2225.70144167 Force two-norm initial, final = 12.9593 0.000547031 Force max component initial, final = 9.9823 0.000210896 Final line search alpha, max atom move = 1 0.000210896 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.243 | 1.243 | 1.243 | 0.0 | 62.90 Neigh | 0.5216 | 0.5216 | 0.5216 | 0.0 | 26.39 Comm | 0.058003 | 0.058003 | 0.058003 | 0.0 | 2.93 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.03 Other | | 0.1531 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60162 ave 60162 max 60162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60162 Ave neighs/atom = 518.638 Neighbor list builds = 260 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978691 -2225.8719 -2225.8719 -888.89447 -6471.0316 6154.4071 -2350.0589 -2225.8719 0 978700 -2225.8758 -2225.8758 189.83202 -19.717089 484.41435 104.79879 -2225.8758 0 978800 -2225.8769 -2225.8769 3.3000365 6.6904364 6.3397791 -3.130106 -2225.8769 0 978900 -2225.877 -2225.877 -48.645575 -29.799219 -19.740382 -96.397124 -2225.877 0 979000 -2225.877 -2225.877 -3.8894624 1.4791375 -5.4867858 -7.6607388 -2225.877 0 979100 -2225.877 -2225.877 -1.6311655 -3.6875221 -2.2852071 1.0792327 -2225.877 0 979200 -2225.877 -2225.877 1.0569615 1.154661 0.88785558 1.128368 -2225.877 0 979300 -2225.877 -2225.877 -0.019573069 -0.02182615 0.0050894617 -0.041982519 -2225.877 0 979400 -2225.877 -2225.877 -7.7940665e-07 -8.7553767e-05 -5.5875863e-05 0.00014109141 -2225.877 0 979465 -2225.877 -2225.877 5.0855698e-07 -5.548139e-06 7.6796279e-06 -6.0581799e-07 -2225.877 0 Loop time of 2.94566 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 = -2225.87191464 -2225.87697917 -2225.87697917 Force two-norm initial, final = 8.80827 9.13967e-09 Force max component initial, final = 6.13264 7.27573e-09 Final line search alpha, max atom move = 1 7.27573e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0468 | 2.0468 | 2.0468 | 0.0 | 69.49 Neigh | 0.48968 | 0.48968 | 0.48968 | 0.0 | 16.62 Comm | 0.097515 | 0.097515 | 0.097515 | 0.0 | 3.31 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.024876 | 0.024876 | 0.024876 | 0.0 | 0.84 Other | | 0.2865 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 194 Dangerous builds = 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 : 979465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979465 -2225.5429 -2225.5429 1724.5647 -6231.7156 6777.8677 4627.5419 -2225.5429 0 979500 -2225.5514 -2225.5514 -755.80744 -756.88004 -244.4486 -1266.0937 -2225.5514 0 979600 -2225.552 -2225.552 -144.17172 -131.16164 -78.59476 -222.75876 -2225.552 0 979700 -2225.552 -2225.552 -24.413558 -24.393421 -29.207012 -19.640241 -2225.552 0 979800 -2225.5521 -2225.5521 1.6233956 5.5919539 1.1137532 -1.8355204 -2225.5521 0 979900 -2225.5521 -2225.5521 -0.21169342 -0.38902237 -0.20770694 -0.038350956 -2225.5521 0 980000 -2225.5521 -2225.5521 -0.064971505 -0.052987011 -0.067179304 -0.0747482 -2225.5521 0 980011 -2225.5521 -2225.5521 0.019568184 -0.21419843 0.057274045 0.21562893 -2225.5521 0 Loop time of 1.97632 on 1 procs for 546 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 = -2225.54285561 -2225.55205473 -2225.55205473 Force two-norm initial, final = 9.88349 0.000299867 Force max component initial, final = 6.42312 0.000204337 Final line search alpha, max atom move = 1 0.000204337 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3456 | 1.3456 | 1.3456 | 0.0 | 68.09 Neigh | 0.37285 | 0.37285 | 0.37285 | 0.0 | 18.87 Comm | 0.069234 | 0.069234 | 0.069234 | 0.0 | 3.50 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.04 Other | | 0.1877 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60146 ave 60146 max 60146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60146 Ave neighs/atom = 518.5 Neighbor list builds = 160 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980011 -2224.8889 -2224.8889 3606.5219 -5344.1155 6828.6368 9335.0445 -2224.8889 0 980100 -2224.9163 -2224.9163 -10.786276 -68.894595 -341.51512 378.05089 -2224.9163 0 980200 -2224.9167 -2224.9167 24.212707 86.063656 -24.419009 10.993474 -2224.9167 0 980300 -2224.9167 -2224.9167 -13.254525 -36.083212 -3.262133 -0.41822987 -2224.9167 0 980400 -2224.9167 -2224.9167 -10.289378 -14.35024 -0.1510947 -16.366801 -2224.9167 0 980500 -2224.9167 -2224.9167 -0.27729301 0.92175566 -0.74591489 -1.0077198 -2224.9167 0 980600 -2224.9167 -2224.9167 0.31675337 0.0059889037 0.48064976 0.46362145 -2224.9167 0 980679 -2224.9167 -2224.9167 -0.16134814 0.40753935 -0.18787915 -0.70370461 -2224.9167 0 Loop time of 2.60229 on 1 procs for 668 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.88888328 -2224.91674223 -2224.91674223 Force two-norm initial, final = 12.409 0.000899682 Force max component initial, final = 8.84724 0.0006669 Final line search alpha, max atom move = 1 0.0006669 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8786 | 1.8786 | 1.8786 | 0.0 | 72.19 Neigh | 0.44827 | 0.44827 | 0.44827 | 0.0 | 17.23 Comm | 0.10382 | 0.10382 | 0.10382 | 0.0 | 3.99 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.03 Other | | 0.1707 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60134 ave 60134 max 60134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60134 Ave neighs/atom = 518.397 Neighbor list builds = 201 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 : 980679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980679 -2224.1195 -2224.1195 4419.8108 -4449.5326 6285.0922 11423.873 -2224.1195 0 980700 -2224.1545 -2224.1545 2118.3624 2873.7514 2001.696 1479.6399 -2224.1545 0 980800 -2224.1583 -2224.1583 -16.688122 -9.1880748 -60.726824 19.850533 -2224.1583 0 980900 -2224.1584 -2224.1584 -9.1883077 2.6663941 -18.805458 -11.425859 -2224.1584 0 981000 -2224.1584 -2224.1584 1.3104365 2.4088066 0.56057995 0.96192297 -2224.1584 0 981100 -2224.1584 -2224.1584 1.1873757 1.4213582 1.3117402 0.82902863 -2224.1584 0 981200 -2224.1584 -2224.1584 0.53548657 -0.22065728 0.47901459 1.3481024 -2224.1584 0 981300 -2224.1584 -2224.1584 0.12451789 0.24102864 0.075782251 0.056742782 -2224.1584 0 981400 -2224.1584 -2224.1584 -0.33588861 -0.57203783 -0.11477404 -0.32085397 -2224.1584 0 981454 -2224.1584 -2224.1584 -0.00024522792 -0.00055759902 -0.0021348363 0.0019567516 -2224.1584 0 Loop time of 2.75046 on 1 procs for 775 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.11948235 -2224.15838594 -2224.15838594 Force two-norm initial, final = 13.5022 6.76816e-06 Force max component initial, final = 10.8289 2.02387e-06 Final line search alpha, max atom move = 1 2.02387e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.073 | 2.073 | 2.073 | 0.0 | 75.37 Neigh | 0.27475 | 0.27475 | 0.27475 | 0.0 | 9.99 Comm | 0.10978 | 0.10978 | 0.10978 | 0.0 | 3.99 Output | 0.024193 | 0.024193 | 0.024193 | 0.0 | 0.88 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.04 Other | | 0.2678 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60038 ave 60038 max 60038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60038 Ave neighs/atom = 517.569 Neighbor list builds = 142 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981454 -2223.3794 -2223.3794 4203.4938 -3675.1662 5168.2392 11117.408 -2223.3794 0 981500 -2223.4146 -2223.4146 238.51734 52.311966 214.80391 448.43614 -2223.4146 0 981600 -2223.4162 -2223.4162 147.82816 706.42415 -328.88568 65.945998 -2223.4162 0 981700 -2223.4162 -2223.4162 -4.3181602 -7.0847441 -5.4301144 -0.4396221 -2223.4162 0 981800 -2223.4162 -2223.4162 -1.3880896 -4.9572292 -0.39171832 1.1846788 -2223.4162 0 981900 -2223.4162 -2223.4162 1.2859694 1.5154515 0.59210988 1.7503468 -2223.4162 0 982000 -2223.4162 -2223.4162 -0.14252164 0.22976279 -0.92400752 0.26667981 -2223.4162 0 982100 -2223.4162 -2223.4162 0.041669753 0.027336602 0.10372202 -0.0060493642 -2223.4162 0 982200 -2223.4162 -2223.4162 0.0023220304 0.0030013357 0.0021420133 0.0018227423 -2223.4162 0 982300 -2223.4162 -2223.4162 -4.9261417e-07 1.7332369e-05 -1.2536486e-05 -6.2737249e-06 -2223.4162 0 982386 -2223.4162 -2223.4162 -4.0966194e-08 -4.0265016e-09 -4.8365413e-08 -7.0506668e-08 -2223.4162 0 Loop time of 3.44431 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 = -2223.37940117 -2223.41622432 -2223.41622432 Force two-norm initial, final = 12.5911 1.5459e-10 Force max component initial, final = 10.5409 6.68472e-11 Final line search alpha, max atom move = 1 6.68472e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5058 | 2.5058 | 2.5058 | 0.0 | 72.75 Neigh | 0.54411 | 0.54411 | 0.54411 | 0.0 | 15.80 Comm | 0.11424 | 0.11424 | 0.11424 | 0.0 | 3.32 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.03 Other | | 0.2788 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59971 ave 59971 max 59971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59971 Ave neighs/atom = 516.991 Neighbor list builds = 220 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982386 -2222.7509 -2222.7509 3632.5319 -2746.7153 4035.2775 9609.0335 -2222.7509 0 982400 -2222.7732 -2222.7732 -1442.3953 -1140.1389 -3896.0586 709.01167 -2222.7732 0 982500 -2222.7781 -2222.7781 -204.45235 67.553234 -255.94617 -424.96411 -2222.7781 0 982600 -2222.7783 -2222.7783 5.1333048 6.6013555 6.040415 2.758144 -2222.7783 0 982700 -2222.7783 -2222.7783 -0.02677565 1.123302 0.61904465 -1.8226736 -2222.7783 0 982800 -2222.7783 -2222.7783 -0.72181279 -1.5552384 -0.80040417 0.19020423 -2222.7783 0 982842 -2222.7783 -2222.7783 0.11099117 -0.24926171 -0.5374349 1.1196701 -2222.7783 0 Loop time of 2.01333 on 1 procs for 456 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 = -2222.7509173 -2222.77828097 -2222.77828097 Force two-norm initial, final = 10.6203 0.0016987 Force max component initial, final = 9.11278 0.00106181 Final line search alpha, max atom move = 1 0.00106181 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3153 | 1.3153 | 1.3153 | 0.0 | 65.33 Neigh | 0.49487 | 0.49487 | 0.49487 | 0.0 | 24.58 Comm | 0.065936 | 0.065936 | 0.065936 | 0.0 | 3.27 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.03 Other | | 0.1365 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 244 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982842 -2222.2791 -2222.2791 2764.0002 -1892.2591 2935.2225 7249.0372 -2222.2791 0 982900 -2222.2944 -2222.2944 117.50222 251.51679 7.6735248 93.316359 -2222.2944 0 983000 -2222.2949 -2222.2949 -15.510751 -7.7608963 -14.733644 -24.037713 -2222.2949 0 983100 -2222.2949 -2222.2949 -4.7971831 -7.176092 -12.400087 5.1846291 -2222.2949 0 983200 -2222.2949 -2222.2949 -5.2131408 -9.0744166 -1.7114428 -4.8535632 -2222.2949 0 983300 -2222.2949 -2222.2949 -0.77553863 0.018076026 -3.8740368 1.5293449 -2222.2949 0 983400 -2222.2949 -2222.2949 0.27798158 0.33837735 0.1642724 0.33129501 -2222.2949 0 983500 -2222.2949 -2222.2949 -0.39949698 -0.48879492 -0.15203929 -0.55765673 -2222.2949 0 983600 -2222.2949 -2222.2949 0.0098817448 -0.046327391 -0.17744988 0.2534225 -2222.2949 0 983700 -2222.2949 -2222.2949 -0.00022160174 1.9676621e-05 0.0017898362 -0.002474318 -2222.2949 0 983800 -2222.2949 -2222.2949 -4.588702e-07 2.1704069e-05 3.2250423e-06 -2.6305722e-05 -2222.2949 0 983867 -2222.2949 -2222.2949 -1.7674652e-05 -1.2953207e-06 -2.0178586e-05 -3.155005e-05 -2222.2949 0 Loop time of 3.61711 on 1 procs for 1025 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.27906248 -2222.29487635 -2222.29487635 Force two-norm initial, final = 7.9375 3.59296e-08 Force max component initial, final = 6.87603 2.99259e-08 Final line search alpha, max atom move = 1 2.99259e-08 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9113 | 2.9113 | 2.9113 | 0.0 | 80.49 Neigh | 0.35792 | 0.35792 | 0.35792 | 0.0 | 9.90 Comm | 0.11282 | 0.11282 | 0.11282 | 0.0 | 3.12 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.03 Other | | 0.2335 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59883 ave 59883 max 59883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59883 Ave neighs/atom = 516.233 Neighbor list builds = 163 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 : 983867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983867 -2221.9878 -2221.9878 1704.0545 -1179.8916 1779.8202 4512.2349 -2221.9878 0 983900 -2221.9935 -2221.9935 -80.450303 -88.645927 42.777428 -195.48241 -2221.9935 0 984000 -2221.9941 -2221.9941 11.020341 -38.531415 68.902699 2.6897379 -2221.9941 0 984100 -2221.9941 -2221.9941 2.6189923 3.3199297 1.996749 2.5402982 -2221.9941 0 984200 -2221.9941 -2221.9941 0.36058892 9.4281795 -4.0271381 -4.3192746 -2221.9941 0 984300 -2221.9941 -2221.9941 1.3440579 0.1557631 2.1944412 1.6819693 -2221.9941 0 984400 -2221.9941 -2221.9941 -0.14729442 0.17343444 0.76077317 -1.3760909 -2221.9941 0 984423 -2221.9941 -2221.9941 0.63773813 1.2112661 0.30942198 0.39252633 -2221.9941 0 Loop time of 2.23874 on 1 procs for 556 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.98781101 -2221.99413567 -2221.99413567 Force two-norm initial, final = 4.92914 0.00134164 Force max component initial, final = 4.28071 0.00114926 Final line search alpha, max atom move = 1 0.00114926 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4552 | 1.4552 | 1.4552 | 0.0 | 65.00 Neigh | 0.45989 | 0.45989 | 0.45989 | 0.0 | 20.54 Comm | 0.061287 | 0.061287 | 0.061287 | 0.0 | 2.74 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.017315 | 0.017315 | 0.017315 | 0.0 | 0.77 Other | | 0.2449 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59855 ave 59855 max 59855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59855 Ave neighs/atom = 515.991 Neighbor list builds = 181 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984423 -2221.8873 -2221.8873 577.15034 -428.41258 584.17053 1575.693 -2221.8873 0 984500 -2221.8883 -2221.8883 -52.703239 -41.77777 -41.790698 -74.541248 -2221.8883 0 984600 -2221.8883 -2221.8883 6.6550356 29.524066 -69.282713 59.723753 -2221.8883 0 984700 -2221.8883 -2221.8883 1.2456773 -0.45594559 3.1687083 1.0242693 -2221.8883 0 984800 -2221.8883 -2221.8883 -0.15955635 -0.32548231 0.37274621 -0.52593297 -2221.8883 0 984900 -2221.8883 -2221.8883 -0.25686091 -0.32869261 -0.13427492 -0.30761522 -2221.8883 0 985000 -2221.8883 -2221.8883 -0.33735043 -0.11767265 -0.32639825 -0.56798037 -2221.8883 0 985044 -2221.8883 -2221.8883 -0.070898015 0.024398812 -0.10093517 -0.13615769 -2221.8883 0 Loop time of 2.34462 on 1 procs for 621 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 = -2221.88732314 -2221.88830611 -2221.88830611 Force two-norm initial, final = 1.73122 0.000205283 Force max component initial, final = 1.49499 0.000129183 Final line search alpha, max atom move = 1 0.000129183 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7858 | 1.7858 | 1.7858 | 0.0 | 76.17 Neigh | 0.29468 | 0.29468 | 0.29468 | 0.0 | 12.57 Comm | 0.060014 | 0.060014 | 0.060014 | 0.0 | 2.56 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.03 Other | | 0.2032 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59843 ave 59843 max 59843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59843 Ave neighs/atom = 515.888 Neighbor list builds = 156 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985044 -2221.9799 -2221.9799 -531.10572 253.73565 -501.80132 -1345.2515 -2221.9799 0 985100 -2221.9806 -2221.9806 -6.2368198 84.057034 -53.63221 -49.135283 -2221.9806 0 985200 -2221.9807 -2221.9807 -34.674281 -39.259596 3.3538775 -68.117124 -2221.9807 0 985300 -2221.9807 -2221.9807 -2.8338969 -4.2369132 -4.6450044 0.38022692 -2221.9807 0 985400 -2221.9807 -2221.9807 -0.66479328 3.2959938 -3.2515867 -2.038787 -2221.9807 0 985500 -2221.9807 -2221.9807 0.73192238 0.52038445 0.58668272 1.0887 -2221.9807 0 985600 -2221.9807 -2221.9807 -0.014194437 -0.0038572082 -0.018856337 -0.019869766 -2221.9807 0 985617 -2221.9807 -2221.9807 -0.012820716 -0.012944897 0.0063068684 -0.031824119 -2221.9807 0 Loop time of 2.03559 on 1 procs for 573 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 = -2221.97992953 -2221.98066145 -2221.98066145 Force two-norm initial, final = 1.45514 3.71949e-05 Force max component initial, final = 1.27639 3.01952e-05 Final line search alpha, max atom move = 1 3.01952e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3718 | 1.3718 | 1.3718 | 0.0 | 67.39 Neigh | 0.32696 | 0.32696 | 0.32696 | 0.0 | 16.06 Comm | 0.10831 | 0.10831 | 0.10831 | 0.0 | 5.32 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.03 Other | | 0.2277 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 166 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985617 -2222.2628 -2222.2628 -1528.0183 1052.4731 -1543.468 -4093.0598 -2222.2628 0 985700 -2222.2681 -2222.2681 -17.460263 -29.832067 2.8664623 -25.415184 -2222.2681 0 985800 -2222.2682 -2222.2682 2.9871726 6.822873 3.8466118 -1.707967 -2222.2682 0 985900 -2222.2682 -2222.2682 3.6267833 10.201054 -0.38538925 1.0646848 -2222.2682 0 986000 -2222.2682 -2222.2682 -1.3012537 -3.821684 -0.60425601 0.52217901 -2222.2682 0 986100 -2222.2682 -2222.2682 -0.0229391 0.18119819 -0.061773794 -0.18824169 -2222.2682 0 986200 -2222.2682 -2222.2682 -0.12461978 -0.19463107 -0.19304643 0.013818164 -2222.2682 0 986233 -2222.2682 -2222.2682 0.053344514 0.172547 -0.049697141 0.037183686 -2222.2682 0 Loop time of 1.61031 on 1 procs for 616 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 = -2222.26275424 -2222.26815567 -2222.26815567 Force two-norm initial, final = 4.44186 0.000182293 Force max component initial, final = 3.88343 0.000163691 Final line search alpha, max atom move = 1 0.000163691 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2266 | 1.2266 | 1.2266 | 0.0 | 76.17 Neigh | 0.20095 | 0.20095 | 0.20095 | 0.0 | 12.48 Comm | 0.059364 | 0.059364 | 0.059364 | 0.0 | 3.69 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.05 Other | | 0.1224 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59767 ave 59767 max 59767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59767 Ave neighs/atom = 515.233 Neighbor list builds = 180 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986233 -2222.7262 -2222.7262 -2453.8692 1808.5555 -2574.8203 -6595.3429 -2222.7262 0 986300 -2222.7399 -2222.7399 -28.811714 28.035519 -157.86204 43.391376 -2222.7399 0 986400 -2222.7403 -2222.7403 2.0837664 5.9791167 -0.92166424 1.1938467 -2222.7403 0 986500 -2222.7403 -2222.7403 -1.1135585 -1.8966704 -2.0749476 0.63094261 -2222.7403 0 986600 -2222.7403 -2222.7403 3.800726 5.8932548 9.3121312 -3.8032078 -2222.7403 0 986700 -2222.7403 -2222.7403 -0.24043079 -0.557777 -0.1695503 0.0060349249 -2222.7403 0 986800 -2222.7403 -2222.7403 -0.77132703 -0.68587654 -0.71452722 -0.91357734 -2222.7403 0 986900 -2222.7403 -2222.7403 -0.06808463 0.059150181 -0.098768204 -0.16463587 -2222.7403 0 987000 -2222.7403 -2222.7403 -0.054032156 -0.053119637 -0.06408286 -0.044893972 -2222.7403 0 987074 -2222.7403 -2222.7403 -0.0060009074 -0.002470174 -0.010115751 -0.0054167972 -2222.7403 0 Loop time of 3.00354 on 1 procs for 841 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.72622331 -2222.74027731 -2222.74027731 Force two-norm initial, final = 7.20768 1.1513e-05 Force max component initial, final = 6.25699 9.59568e-06 Final line search alpha, max atom move = 1 9.59568e-06 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4096 | 2.4096 | 2.4096 | 0.0 | 80.23 Neigh | 0.24599 | 0.24599 | 0.24599 | 0.0 | 8.19 Comm | 0.098823 | 0.098823 | 0.098823 | 0.0 | 3.29 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.03 Other | | 0.2479 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59783 ave 59783 max 59783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59783 Ave neighs/atom = 515.371 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 : 987074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987074 -2223.3464 -2223.3464 -3256.548 2498.727 -3587.7492 -8680.6219 -2223.3464 0 987100 -2223.3686 -2223.3686 765.6686 907.35322 2874.1977 -1484.5451 -2223.3686 0 987200 -2223.371 -2223.371 170.82851 176.59614 237.44175 98.447634 -2223.371 0 987300 -2223.3711 -2223.3711 -5.9582699 -1.8246305 -2.1829037 -13.867276 -2223.3711 0 987400 -2223.3711 -2223.3711 -1.7958367 -7.6282464 0.26703537 1.9737008 -2223.3711 0 987500 -2223.3711 -2223.3711 3.4340499 2.8249066 3.4979762 3.9792669 -2223.3711 0 987600 -2223.3711 -2223.3711 0.11154652 0.13595593 0.031994304 0.16668932 -2223.3711 0 987700 -2223.3711 -2223.3711 0.019555257 -0.0041948833 0.086624686 -0.023764033 -2223.3711 0 987753 -2223.3711 -2223.3711 0.0090751976 0.017261304 -0.004328459 0.014292748 -2223.3711 0 Loop time of 2.58445 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 = -2223.34638349 -2223.37112124 -2223.37112124 Force two-norm initial, final = 9.57997 2.24984e-05 Force max component initial, final = 8.2341 1.63689e-05 Final line search alpha, max atom move = 1 1.63689e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8933 | 1.8933 | 1.8933 | 0.0 | 73.26 Neigh | 0.43887 | 0.43887 | 0.43887 | 0.0 | 16.98 Comm | 0.08067 | 0.08067 | 0.08067 | 0.0 | 3.12 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.03 Other | | 0.1707 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59791 ave 59791 max 59791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59791 Ave neighs/atom = 515.44 Neighbor list builds = 208 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987753 -2224.0788 -2224.0788 -3842.6849 3235.849 -4547.4329 -10216.471 -2224.0788 0 987800 -2224.1114 -2224.1114 123.88027 587.83131 93.126207 -309.3167 -2224.1114 0 987900 -2224.1129 -2224.1129 -4.972014 -7.5756041 -3.401888 -3.9385498 -2224.1129 0 988000 -2224.1129 -2224.1129 3.8103181 3.9654438 4.0032558 3.4622548 -2224.1129 0 988100 -2224.1129 -2224.1129 -0.077654843 11.562478 -3.1470691 -8.6483733 -2224.1129 0 988200 -2224.1129 -2224.1129 -1.9022089 -0.51050337 -2.3808633 -2.8152602 -2224.1129 0 988300 -2224.1129 -2224.1129 -0.0021608248 -0.0013938268 -0.0005182866 -0.0045703611 -2224.1129 0 988400 -2224.1129 -2224.1129 4.0071524e-05 6.3924671e-05 -0.00012174633 0.00017803623 -2224.1129 0 988500 -2224.1129 -2224.1129 4.4353294e-07 4.6531939e-07 3.2032705e-07 5.4495239e-07 -2224.1129 0 988583 -2224.1129 -2224.1129 -7.535183e-08 -7.2691399e-08 -1.2360237e-07 -2.9761716e-08 -2224.1129 0 Loop time of 3.08151 on 1 procs for 830 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.07879508 -2224.1129225 -2224.1129225 Force two-norm initial, final = 11.4501 1.8206e-10 Force max component initial, final = 9.68909 1.17205e-10 Final line search alpha, max atom move = 1 1.17205e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1084 | 2.1084 | 2.1084 | 0.0 | 68.42 Neigh | 0.55804 | 0.55804 | 0.55804 | 0.0 | 18.11 Comm | 0.14126 | 0.14126 | 0.14126 | 0.0 | 4.58 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.03 Other | | 0.2726 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 194 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988583 -2224.8443 -2224.8443 -3871.6807 4105.2395 -5430.2879 -10289.994 -2224.8443 0 988600 -2224.8747 -2224.8747 -606.6246 -1398.8464 584.2641 -1005.2915 -2224.8747 0 988700 -2224.8805 -2224.8805 -26.353816 16.888486 -79.66072 -16.289214 -2224.8805 0 988800 -2224.8807 -2224.8807 -51.231149 -50.592402 -113.0807 9.979652 -2224.8807 0 988900 -2224.8807 -2224.8807 26.459985 8.2327922 46.140011 25.007153 -2224.8807 0 989000 -2224.8807 -2224.8807 -2.8988409 -1.0132209 -3.0956649 -4.587637 -2224.8807 0 989100 -2224.8807 -2224.8807 -0.0029481299 -0.0010704484 0.00043456684 -0.0082085082 -2224.8807 0 989108 -2224.8807 -2224.8807 -0.0020715817 -0.0016456196 -0.0012408685 -0.0033282571 -2224.8807 0 Loop time of 2.08044 on 1 procs for 525 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.84428922 -2224.88068634 -2224.88068634 Force two-norm initial, final = 12.1099 7.27518e-06 Force max component initial, final = 9.75663 3.15592e-06 Final line search alpha, max atom move = 1 3.15592e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2767 | 1.2767 | 1.2767 | 0.0 | 61.37 Neigh | 0.52658 | 0.52658 | 0.52658 | 0.0 | 25.31 Comm | 0.10786 | 0.10786 | 0.10786 | 0.0 | 5.18 Output | 0.017056 | 0.017056 | 0.017056 | 0.0 | 0.82 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.03 Other | | 0.1517 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 214 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 : 989108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989108 -2225.5136 -2225.5136 -3366.8304 4959.6181 -6133.0696 -8927.0396 -2225.5136 0 989200 -2225.5412 -2225.5412 36.500552 5.0600981 50.299836 54.141721 -2225.5412 0 989300 -2225.5414 -2225.5414 -6.137877 -6.6644385 -10.282763 -1.4664295 -2225.5414 0 989400 -2225.5414 -2225.5414 -3.9171917 -10.659674 -1.7731011 0.68119981 -2225.5414 0 989500 -2225.5414 -2225.5414 -3.6464868 1.2193748 -13.753061 1.5942257 -2225.5414 0 989600 -2225.5414 -2225.5414 -0.17589977 -0.089783999 -0.34033639 -0.097578926 -2225.5414 0 989700 -2225.5414 -2225.5414 -0.42956458 -0.36718844 -0.66379261 -0.25771269 -2225.5414 0 989800 -2225.5414 -2225.5414 -0.095834412 -0.20713356 -0.083122177 0.0027525028 -2225.5414 0 989900 -2225.5414 -2225.5414 0.013009394 0.0049584301 0.026228024 0.0078417277 -2225.5414 0 990000 -2225.5414 -2225.5414 4.4483653e-08 1.9105584e-06 -2.2395751e-06 4.6246769e-07 -2225.5414 0 990086 -2225.5414 -2225.5414 7.786712e-07 -2.1917688e-07 1.7108893e-06 8.443012e-07 -2225.5414 0 Loop time of 2.77841 on 1 procs for 978 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 = -2225.51360291 -2225.5413869 -2225.5413869 Force two-norm initial, final = 11.6144 1.83329e-09 Force max component initial, final = 8.46243 1.62183e-09 Final line search alpha, max atom move = 1 1.62183e-09 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8898 | 1.8898 | 1.8898 | 0.0 | 68.02 Neigh | 0.54914 | 0.54914 | 0.54914 | 0.0 | 19.76 Comm | 0.10427 | 0.10427 | 0.10427 | 0.0 | 3.75 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.04 Other | | 0.2339 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7933 ave 7933 max 7933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 255 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990086 -2225.9008 -2225.9008 -1869.4599 5875.0742 -6484.4261 -4999.0278 -2225.9008 0 990100 -2225.9097 -2225.9097 569.8922 275.54231 1062.0068 372.12746 -2225.9097 0 990200 -2225.9113 -2225.9113 -26.786681 -96.226455 -43.182128 59.048541 -2225.9113 0 990300 -2225.9114 -2225.9114 0.15457322 -26.29369 22.89922 3.8581902 -2225.9114 0 990400 -2225.9114 -2225.9114 -7.2858849 -3.2651951 -16.423276 -2.1691839 -2225.9114 0 990496 -2225.9114 -2225.9114 0.38326955 0.47156372 0.54627182 0.13197312 -2225.9114 0 Loop time of 1.46248 on 1 procs for 410 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 = -2225.90079677 -2225.9114083 -2225.9114083 Force two-norm initial, final = 9.68505 0.000710496 Force max component initial, final = 6.14579 0.000517813 Final line search alpha, max atom move = 1 0.000517813 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92199 | 0.92199 | 0.92199 | 0.0 | 63.04 Neigh | 0.39573 | 0.39573 | 0.39573 | 0.0 | 27.06 Comm | 0.048553 | 0.048553 | 0.048553 | 0.0 | 3.32 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.04 Other | | 0.09558 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 Neighbor list builds = 195 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990496 -2225.7945 -2225.7945 611.38713 6567.7263 -6330.2175 1596.6526 -2225.7945 0 990500 -2225.797 -2225.797 2097.5455 -1002.016 4856.797 2437.8556 -2225.797 0 990600 -2225.7984 -2225.7984 -12.585119 -90.19684 -5.5237957 57.965278 -2225.7984 0 990700 -2225.7985 -2225.7985 -66.741819 -178.47367 -43.425885 21.674103 -2225.7985 0 990800 -2225.7985 -2225.7985 -0.080970578 -12.011858 1.4925519 10.276395 -2225.7985 0 990900 -2225.7985 -2225.7985 1.7276323 0.77412932 0.066177065 4.3425905 -2225.7985 0 991000 -2225.7985 -2225.7985 -0.34175078 -0.036127698 -0.62325758 -0.36586705 -2225.7985 0 991099 -2225.7985 -2225.7985 0.023533267 -0.021336695 0.051776624 0.040159871 -2225.7985 0 Loop time of 1.806 on 1 procs for 603 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 = -2225.79451097 -2225.79852428 -2225.79852428 Force two-norm initial, final = 8.81718 6.80428e-05 Force max component initial, final = 6.2241 4.90823e-05 Final line search alpha, max atom move = 1 4.90823e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2485 | 1.2485 | 1.2485 | 0.0 | 69.13 Neigh | 0.29164 | 0.29164 | 0.29164 | 0.0 | 16.15 Comm | 0.07831 | 0.07831 | 0.07831 | 0.0 | 4.34 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.04 Other | | 0.1867 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 192 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 : 991099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991099 -2225.0501 -2225.0501 3876.6544 6789.2866 -5584.7097 10425.386 -2225.0501 0 991100 -2225.053 -2225.053 -3275.657 -1972.3302 -4637.633 -3217.0077 -2225.053 0 991200 -2225.0862 -2225.0862 -1093.2219 -1014.2356 -2346.5835 81.153227 -2225.0862 0 991300 -2225.0866 -2225.0866 43.146173 202.4219 0.71413541 -73.697522 -2225.0866 0 991400 -2225.0867 -2225.0867 11.062394 -51.030652 46.544602 37.673233 -2225.0867 0 991500 -2225.0867 -2225.0867 0.33336259 0.59741003 0.86215437 -0.45947665 -2225.0867 0 991600 -2225.0867 -2225.0867 -3.5998987 -2.0858767 -2.8892541 -5.8245652 -2225.0867 0 991630 -2225.0867 -2225.0867 0.28407847 0.33342593 0.23208505 0.28672443 -2225.0867 0 Loop time of 1.13282 on 1 procs for 531 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 = -2225.05013596 -2225.08665267 -2225.08665267 Force two-norm initial, final = 13.3448 0.000475511 Force max component initial, final = 9.88024 0.000315997 Final line search alpha, max atom move = 1 0.000315997 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75446 | 0.75446 | 0.75446 | 0.0 | 66.60 Neigh | 0.23002 | 0.23002 | 0.23002 | 0.0 | 20.30 Comm | 0.044282 | 0.044282 | 0.044282 | 0.0 | 3.91 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.05 Other | | 0.1033 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 202 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991630 -2223.6951 -2223.6951 7218.409 6253.1714 -4415.9376 19817.993 -2223.6951 0 991700 -2223.8076 -2223.8076 -31.294178 -250.13627 336.25939 -180.00565 -2223.8076 0 991800 -2223.8093 -2223.8093 -882.64416 -505.74527 -1029.3869 -1112.8003 -2223.8093 0 991900 -2223.8095 -2223.8095 20.63286 28.728411 9.6206416 23.549527 -2223.8095 0 992000 -2223.8095 -2223.8095 -1.9130519 -1.9125736 -1.3020836 -2.5244984 -2223.8095 0 992100 -2223.8095 -2223.8095 -0.20192682 -1.7004999 0.76640302 0.32831645 -2223.8095 0 992191 -2223.8095 -2223.8095 0.60898273 0.79392361 -0.024177917 1.0572025 -2223.8095 0 Loop time of 1.70554 on 1 procs for 561 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 = -2223.69510161 -2223.8095455 -2223.8095455 Force two-norm initial, final = 21.0422 0.00143499 Force max component initial, final = 18.7854 0.00100201 Final line search alpha, max atom move = 1 0.00100201 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0305 | 1.0305 | 1.0305 | 0.0 | 60.42 Neigh | 0.41181 | 0.41181 | 0.41181 | 0.0 | 24.15 Comm | 0.099685 | 0.099685 | 0.099685 | 0.0 | 5.84 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.04 Other | | 0.1628 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 247 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992191 -2221.9326 -2221.9326 9725.2077 5030.848 -3131.8334 27276.608 -2221.9326 0 992200 -2222.0864 -2222.0864 -5295.8671 -10687.074 10589.008 -15789.535 -2222.0864 0 992300 -2222.1345 -2222.1345 -413.6276 -789.11352 -614.36463 162.59535 -2222.1345 0 992400 -2222.1352 -2222.1352 38.698352 34.428195 -40.037559 121.70442 -2222.1352 0 992500 -2222.1353 -2222.1353 -48.282218 -45.649436 -30.89301 -68.304206 -2222.1353 0 992600 -2222.1353 -2222.1353 -5.1371456 -6.576537 -2.8533058 -5.9815941 -2222.1353 0 992700 -2222.1353 -2222.1353 -3.2036778 -2.5942046 -4.4515279 -2.5653009 -2222.1353 0 992800 -2222.1353 -2222.1353 0.72429472 0.12070318 0.98579053 1.0663905 -2222.1353 0 992900 -2222.1353 -2222.1353 0.003296522 -0.030992979 0.078020692 -0.037138148 -2222.1353 0 993000 -2222.1353 -2222.1353 2.8827178e-06 7.6411132e-06 -5.7196866e-07 1.579009e-06 -2222.1353 0 993031 -2222.1353 -2222.1353 -1.8491645e-06 -5.7283262e-07 -3.3015113e-06 -1.6731497e-06 -2222.1353 0 Loop time of 2.17432 on 1 procs for 840 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 = -2221.93255649 -2222.13531264 -2222.13531264 Force two-norm initial, final = 27.7353 4.2294e-09 Force max component initial, final = 25.865 3.1325e-09 Final line search alpha, max atom move = 1 3.1325e-09 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5264 | 1.5264 | 1.5264 | 0.0 | 70.20 Neigh | 0.34919 | 0.34919 | 0.34919 | 0.0 | 16.06 Comm | 0.090805 | 0.090805 | 0.090805 | 0.0 | 4.18 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.05 Other | | 0.2067 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 266 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993031 -2220.0158 -2220.0158 11108.469 3480.9921 -1999.0725 31843.489 -2220.0158 0 993100 -2220.2731 -2220.2731 -2535.9837 -1288.6592 -5273.6036 -1045.6884 -2220.2731 0 993200 -2220.2768 -2220.2768 16.573616 31.227368 -41.25856 59.75204 -2220.2768 0 993300 -2220.2769 -2220.2769 -20.131463 -1.145286 -60.802515 1.5534122 -2220.2769 0 993400 -2220.2769 -2220.2769 -53.142057 10.169417 -47.443621 -122.15197 -2220.2769 0 993500 -2220.2769 -2220.2769 -2.4701187 -5.0977382 3.1302157 -5.4428336 -2220.2769 0 993600 -2220.2769 -2220.2769 -0.23072581 0.57922375 -0.42157951 -0.84982165 -2220.2769 0 993700 -2220.2769 -2220.2769 -0.029868546 -0.019186755 0.041803473 -0.11222235 -2220.2769 0 993800 -2220.2769 -2220.2769 -0.0043145733 0.012414989 -0.033859749 0.00850104 -2220.2769 0 993884 -2220.2769 -2220.2769 -0.0002375418 -0.000198318 -0.00030423915 -0.00021006825 -2220.2769 0 Loop time of 2.48038 on 1 procs for 853 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 = -2220.01580881 -2220.2768874 -2220.2768874 Force two-norm initial, final = 31.8925 5.54294e-07 Force max component initial, final = 30.2108 2.88816e-07 Final line search alpha, max atom move = 1 2.88816e-07 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8597 | 1.8597 | 1.8597 | 0.0 | 74.98 Neigh | 0.33544 | 0.33544 | 0.33544 | 0.0 | 13.52 Comm | 0.096602 | 0.096602 | 0.096602 | 0.0 | 3.89 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.04 Other | | 0.1875 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59728 ave 59728 max 59728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59728 Ave neighs/atom = 514.897 Neighbor list builds = 244 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993884 -2218.1383 -2218.1383 11277.458 1896.5142 -1152.8919 33088.752 -2218.1383 0 993900 -2218.3735 -2218.3735 -1434.5589 -1796.9883 -1597.9625 -908.72588 -2218.3735 0 994000 -2218.4088 -2218.4088 -203.39552 -329.76678 -171.49767 -108.92211 -2218.4088 0 994100 -2218.4117 -2218.4117 -34.259869 -76.284402 -15.288729 -11.206474 -2218.4117 0 994200 -2218.4117 -2218.4117 4.9147634 13.472489 -7.2239776 8.4957789 -2218.4117 0 994300 -2218.4117 -2218.4117 0.6105226 -3.4048177 4.6968378 0.53954769 -2218.4117 0 994400 -2218.4117 -2218.4117 0.107665 2.9868312 1.3179453 -3.9817815 -2218.4117 0 994500 -2218.4117 -2218.4117 -0.14611512 -0.023387433 -0.13547847 -0.27947945 -2218.4117 0 994600 -2218.4117 -2218.4117 -0.0013807379 0.037235132 -0.043345462 0.001968117 -2218.4117 0 994652 -2218.4117 -2218.4117 -0.0010250277 -0.0013587852 -0.00057022055 -0.0011460773 -2218.4117 0 Loop time of 2.73314 on 1 procs for 768 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 = -2218.13826029 -2218.41174622 -2218.41174622 Force two-norm initial, final = 32.9476 2.56755e-06 Force max component initial, final = 31.411 1.29086e-06 Final line search alpha, max atom move = 1 1.29086e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.939 | 1.939 | 1.939 | 0.0 | 70.94 Neigh | 0.42587 | 0.42587 | 0.42587 | 0.0 | 15.58 Comm | 0.12671 | 0.12671 | 0.12671 | 0.0 | 4.64 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.03 Other | | 0.2405 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7919 ave 7919 max 7919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 210 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994652 -2216.4016 -2216.4016 10756.234 706.30637 -631.32424 32193.719 -2216.4016 0 994700 -2216.6479 -2216.6479 -62.530721 -1625.2607 809.87653 627.79205 -2216.6479 0 994800 -2216.6541 -2216.6541 2.3161992 -15.256143 52.813696 -30.608956 -2216.6541 0 994900 -2216.6549 -2216.6549 14.491639 34.135609 18.053282 -8.713973 -2216.6549 0 995000 -2216.6551 -2216.6551 18.020131 -9.6807768 15.27986 48.46131 -2216.6551 0 995100 -2216.6551 -2216.6551 -3.8652552 -2.7924204 -2.4833134 -6.3200318 -2216.6551 0 995157 -2216.6551 -2216.6551 -0.14737494 0.022706514 -0.23409442 -0.23073691 -2216.6551 0 Loop time of 2.14096 on 1 procs for 505 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 = -2216.40155117 -2216.65511687 -2216.65511687 Force two-norm initial, final = 31.9719 0.00076296 Force max component initial, final = 30.5807 0.000222492 Final line search alpha, max atom move = 1 0.000222492 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3517 | 1.3517 | 1.3517 | 0.0 | 63.13 Neigh | 0.5856 | 0.5856 | 0.5856 | 0.0 | 27.35 Comm | 0.045816 | 0.045816 | 0.045816 | 0.0 | 2.14 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.03 Other | | 0.1571 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59769 ave 59769 max 59769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59769 Ave neighs/atom = 515.25 Neighbor list builds = 274 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995157 -2214.8523 -2214.8523 9742.075 -229.35318 -290.62145 29746.2 -2214.8523 0 995200 -2215.0594 -2215.0594 490.20803 1688.8011 274.36651 -492.5435 -2215.0594 0 995300 -2215.0678 -2215.0678 -454.21223 -264.38197 -923.32464 -174.93009 -2215.0678 0 995400 -2215.0679 -2215.0679 22.409665 14.368303 87.095436 -34.234743 -2215.0679 0 995500 -2215.0679 -2215.0679 -0.66636994 -1.6499008 1.6632884 -2.0124974 -2215.0679 0 995600 -2215.0679 -2215.0679 -0.0015661813 -0.026503206 0.03906214 -0.017257477 -2215.0679 0 995660 -2215.0679 -2215.0679 -0.0015385927 -0.0037613857 0.0072525741 -0.0081069665 -2215.0679 0 Loop time of 1.97604 on 1 procs for 503 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 = -2214.85225331 -2215.06787124 -2215.06787124 Force two-norm initial, final = 29.5136 1.5216e-05 Force max component initial, final = 28.2736 7.70538e-06 Final line search alpha, max atom move = 1 7.70538e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2593 | 1.2593 | 1.2593 | 0.0 | 63.73 Neigh | 0.45263 | 0.45263 | 0.45263 | 0.0 | 22.91 Comm | 0.085922 | 0.085922 | 0.085922 | 0.0 | 4.35 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.03 Other | | 0.1775 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59769 ave 59769 max 59769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59769 Ave neighs/atom = 515.25 Neighbor list builds = 220 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995660 -2213.5043 -2213.5043 8632.3452 -674.65873 -94.863799 26666.558 -2213.5043 0 995700 -2213.6688 -2213.6688 -2069.2932 158.11542 -2548.0714 -3817.9237 -2213.6688 0 995800 -2213.6766 -2213.6766 56.068911 72.825035 -96.257751 191.63945 -2213.6766 0 995900 -2213.6767 -2213.6767 4.1513991 -8.1687427 44.724901 -24.101961 -2213.6767 0 996000 -2213.6767 -2213.6767 -0.49836148 8.8064256 1.7520079 -12.053518 -2213.6767 0 996100 -2213.6767 -2213.6767 -0.0074056415 -0.12760057 -0.038519653 0.1439033 -2213.6767 0 996129 -2213.6767 -2213.6767 -0.14874099 -0.31921691 -0.032507482 -0.094498568 -2213.6767 0 Loop time of 1.80113 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 = -2213.50427285 -2213.67671397 -2213.67671397 Force two-norm initial, final = 26.442 0.000534046 Force max component initial, final = 25.3616 0.000303786 Final line search alpha, max atom move = 1 0.000303786 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0833 | 1.0833 | 1.0833 | 0.0 | 60.15 Neigh | 0.46677 | 0.46677 | 0.46677 | 0.0 | 25.92 Comm | 0.078716 | 0.078716 | 0.078716 | 0.0 | 4.37 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.03 Other | | 0.1717 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 206 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996129 -2213.7866 -2213.7866 -613.92537 -134.29785 219.91685 -1927.3951 -2213.7866 0 996200 -2213.7876 -2213.7876 -1.3252439 7.7310233 8.6386582 -20.345413 -2213.7876 0 996300 -2213.7876 -2213.7876 4.5065848 9.8958657 -1.6126602 5.2365488 -2213.7876 0 996400 -2213.7876 -2213.7876 0.57852402 0.95426399 -0.81006329 1.5913714 -2213.7876 0 996500 -2213.7876 -2213.7876 0.14458656 0.10334148 0.34664301 -0.016224797 -2213.7876 0 996600 -2213.7876 -2213.7876 0.090824613 -0.18514623 0.56773761 -0.11011754 -2213.7876 0 996700 -2213.7876 -2213.7876 0.011073205 -0.095655361 0.0041147631 0.12476021 -2213.7876 0 996800 -2213.7876 -2213.7876 -0.1033726 0.084817609 -0.20263644 -0.19229897 -2213.7876 0 996884 -2213.7876 -2213.7876 0.013891809 0.036103261 0.018580984 -0.013008816 -2213.7876 0 Loop time of 2.1267 on 1 procs for 755 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 = -2213.78659456 -2213.78763895 -2213.78763895 Force two-norm initial, final = 1.9254 4.35801e-05 Force max component initial, final = 1.83408 3.4354e-05 Final line search alpha, max atom move = 1 3.4354e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5425 | 1.5425 | 1.5425 | 0.0 | 72.53 Neigh | 0.23698 | 0.23698 | 0.23698 | 0.0 | 11.14 Comm | 0.11617 | 0.11617 | 0.11617 | 0.0 | 5.46 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.04 Other | | 0.2301 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59769 ave 59769 max 59769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59769 Ave neighs/atom = 515.25 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 : 996884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996884 -2212.4646 -2212.4646 7379.798 -1055.1757 5.8354441 23188.734 -2212.4646 0 996900 -2212.5765 -2212.5765 -638.78723 -351.36972 -466.81358 -1098.1784 -2212.5765 0 997000 -2212.5951 -2212.5951 74.315455 28.351378 63.167594 131.42739 -2212.5951 0 997100 -2212.5956 -2212.5956 0.42776737 -6.6649661 -2.6924132 10.640681 -2212.5956 0 997200 -2212.5956 -2212.5956 59.537229 -6.2205265 16.407356 168.42486 -2212.5956 0 997300 -2212.5956 -2212.5956 -1.1234291 -0.7453128 -3.1563757 0.53140114 -2212.5956 0 997400 -2212.5956 -2212.5956 0.039933095 0.70906129 -0.48942141 -0.099840596 -2212.5956 0 997500 -2212.5956 -2212.5956 -0.0031553516 -0.012273616 -0.0027699081 0.0055774689 -2212.5956 0 997571 -2212.5956 -2212.5956 -0.0012430911 -0.018832605 0.0095088512 0.0055944803 -2212.5956 0 Loop time of 2.42755 on 1 procs for 687 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.46464893 -2212.59559679 -2212.59559679 Force two-norm initial, final = 22.9927 2.10136e-05 Force max component initial, final = 22.0651 1.79299e-05 Final line search alpha, max atom move = 1 1.79299e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8018 | 1.8018 | 1.8018 | 0.0 | 74.22 Neigh | 0.35168 | 0.35168 | 0.35168 | 0.0 | 14.49 Comm | 0.060756 | 0.060756 | 0.060756 | 0.0 | 2.50 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.03 Other | | 0.2124 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7940 ave 7940 max 7940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59817 ave 59817 max 59817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59817 Ave neighs/atom = 515.664 Neighbor list builds = 184 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997571 -2211.5032 -2211.5032 6127.0199 -1203.2888 64.956216 19519.392 -2211.5032 0 997600 -2211.5883 -2211.5883 -2062.9259 -2743.5098 -4431.4439 986.176 -2211.5883 0 997700 -2211.5972 -2211.5972 31.629336 18.826992 77.503891 -1.4428754 -2211.5972 0 997800 -2211.5973 -2211.5973 -28.431941 -7.8013937 -78.8693 1.3748701 -2211.5973 0 997900 -2211.5973 -2211.5973 -1.4251703 -0.93688826 -1.8939162 -1.4447064 -2211.5973 0 998000 -2211.5973 -2211.5973 13.104175 10.506146 12.510188 16.29619 -2211.5973 0 998100 -2211.5973 -2211.5973 0.11812533 0.078255307 -0.037628714 0.31374939 -2211.5973 0 998200 -2211.5973 -2211.5973 0.0014515406 0.00087098193 0.0022506232 0.0012330166 -2211.5973 0 998300 -2211.5973 -2211.5973 -3.1043491e-06 -2.6061173e-06 -4.2205777e-06 -2.4863523e-06 -2211.5973 0 998358 -2211.5973 -2211.5973 -1.3673936e-07 -5.0610692e-08 2.3400172e-09 -3.6194741e-07 -2211.5973 0 Loop time of 2.79474 on 1 procs for 787 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 = -2211.50316258 -2211.59732821 -2211.59732821 Force two-norm initial, final = 19.3683 3.61791e-10 Force max component initial, final = 18.5827 3.44578e-10 Final line search alpha, max atom move = 1 3.44578e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0467 | 2.0467 | 2.0467 | 0.0 | 73.23 Neigh | 0.44016 | 0.44016 | 0.44016 | 0.0 | 15.75 Comm | 0.098862 | 0.098862 | 0.098862 | 0.0 | 3.54 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.03 Other | | 0.208 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 212 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998358 -2210.7195 -2210.7195 4963.2172 -1192.5434 92.000973 15990.194 -2210.7195 0 998400 -2210.7808 -2210.7808 295.77257 -578.36112 1981.6915 -516.01268 -2210.7808 0 998500 -2210.7834 -2210.7834 9.7088252 351.25375 -169.58603 -152.54125 -2210.7834 0 998600 -2210.7835 -2210.7835 -7.1421059 -19.283506 -11.949755 9.8069434 -2210.7835 0 998700 -2210.7836 -2210.7836 -1.0923519 -2.220365 -3.4699321 2.4132414 -2210.7836 0 998800 -2210.7836 -2210.7836 1.0770742 -1.1403133 2.6307567 1.7407791 -2210.7836 0 998900 -2210.7836 -2210.7836 -1.006623 -1.3733689 -0.48583458 -1.1606656 -2210.7836 0 999000 -2210.7836 -2210.7836 0.33894515 0.87397265 -0.045300639 0.18816345 -2210.7836 0 999100 -2210.7836 -2210.7836 -0.0077523072 -0.26099206 0.042375063 0.19536007 -2210.7836 0 999163 -2210.7836 -2210.7836 -0.059333871 0.01132053 -0.16271244 -0.026609707 -2210.7836 0 Loop time of 2.84509 on 1 procs for 805 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 = -2210.71953497 -2210.78356166 -2210.78356166 Force two-norm initial, final = 15.8752 0.000210063 Force max component initial, final = 15.2293 0.000155018 Final line search alpha, max atom move = 1 0.000155018 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9684 | 1.9684 | 1.9684 | 0.0 | 69.19 Neigh | 0.43382 | 0.43382 | 0.43382 | 0.0 | 15.25 Comm | 0.17168 | 0.17168 | 0.17168 | 0.0 | 6.03 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.03 Other | | 0.2701 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 210 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999163 -2210.1048 -2210.1048 3858.0327 -1033.6328 74.829602 12532.901 -2210.1048 0 999200 -2210.1427 -2210.1427 -75.747531 74.786014 -918.53506 616.50645 -2210.1427 0 999300 -2210.1449 -2210.1449 -91.53726 122.53202 -6.5638297 -390.57997 -2210.1449 0 999400 -2210.145 -2210.145 -7.0679112 -6.3041171 1.437472 -16.337088 -2210.145 0 999500 -2210.145 -2210.145 -0.85205732 -0.76913785 -0.31161066 -1.4754235 -2210.145 0 999600 -2210.145 -2210.145 0.44736104 -0.082972776 1.7613895 -0.33633362 -2210.145 0 999673 -2210.145 -2210.145 0.58855756 0.24824033 0.45006477 1.0673676 -2210.145 0 Loop time of 2.03244 on 1 procs for 510 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.10483692 -2210.14498565 -2210.14498565 Force two-norm initial, final = 12.4502 0.00127555 Force max component initial, final = 11.9407 0.00101694 Final line search alpha, max atom move = 1 0.00101694 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2811 | 1.2811 | 1.2811 | 0.0 | 63.03 Neigh | 0.56185 | 0.56185 | 0.56185 | 0.0 | 27.64 Comm | 0.054834 | 0.054834 | 0.054834 | 0.0 | 2.70 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.03 Other | | 0.134 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59627 ave 59627 max 59627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59627 Ave neighs/atom = 514.026 Neighbor list builds = 230 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999673 -2209.6503 -2209.6503 2841.5064 -795.52979 39.542443 9280.5064 -2209.6503 0 999700 -2209.6711 -2209.6711 -243.50063 258.22393 -88.018223 -900.70759 -2209.6711 0 999800 -2209.6726 -2209.6726 -48.849452 -80.510455 -0.90127962 -65.136623 -2209.6726 0 999900 -2209.6727 -2209.6727 -1.5861385 2.8315548 -4.8461968 -2.7437736 -2209.6727 0 1000000 -2209.6727 -2209.6727 5.8873657 8.818272 -3.6495282 12.493353 -2209.6727 0 1000100 -2209.6727 -2209.6727 0.24534122 0.033564059 0.10722461 0.59523499 -2209.6727 0 1000200 -2209.6727 -2209.6727 -0.057815621 -0.080049393 -0.027841497 -0.065555972 -2209.6727 0 1000300 -2209.6727 -2209.6727 -0.18231763 -0.13385627 -0.10249473 -0.3106019 -2209.6727 0 1000400 -2209.6727 -2209.6727 0.0075293259 -0.10422673 0.2182767 -0.091461989 -2209.6727 0 1000500 -2209.6727 -2209.6727 6.4666023e-06 -0.0011882593 0.00046091363 0.00074674551 -2209.6727 0 1000600 -2209.6727 -2209.6727 -9.8573723e-07 4.4665631e-05 -4.3683478e-06 -4.3254495e-05 -2209.6727 0 1000700 -2209.6727 -2209.6727 1.1507514e-06 -1.9038412e-06 6.9282793e-06 -1.5721838e-06 -2209.6727 0 1000767 -2209.6727 -2209.6727 7.2754927e-08 3.8415989e-07 6.9073654e-08 -2.3496877e-07 -2209.6727 0 Loop time of 3.49696 on 1 procs for 1094 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.65033282 -2209.67265655 -2209.67265655 Force two-norm initial, final = 9.21911 4.41045e-10 Force max component initial, final = 8.84453 3.66198e-10 Final line search alpha, max atom move = 1 3.66198e-10 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6993 | 2.6993 | 2.6993 | 0.0 | 77.19 Neigh | 0.27548 | 0.27548 | 0.27548 | 0.0 | 7.88 Comm | 0.11746 | 0.11746 | 0.11746 | 0.0 | 3.36 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.04 Other | | 0.4032 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 131 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 : 1000767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000767 -2209.3497 -2209.3497 1800.5957 -627.71372 3.3187517 6026.182 -2209.3497 0 1000800 -2209.3588 -2209.3588 -363.26824 -227.56767 -571.69105 -290.546 -2209.3588 0 1000900 -2209.3596 -2209.3596 -56.34321 -77.960199 -26.678213 -64.391219 -2209.3596 0 1001000 -2209.3596 -2209.3596 0.75537339 11.05292 -6.2101322 -2.5766674 -2209.3596 0 1001100 -2209.3596 -2209.3596 2.5653329 -4.8757728 29.09381 -16.522038 -2209.3596 0 1001200 -2209.3596 -2209.3596 0.1098808 0.52555637 -0.97946238 0.78354841 -2209.3596 0 1001300 -2209.3596 -2209.3596 0.16799272 0.29205337 -0.30839275 0.52031754 -2209.3596 0 1001400 -2209.3596 -2209.3596 0.1171555 0.19653641 -0.11537528 0.27030536 -2209.3596 0 1001500 -2209.3596 -2209.3596 0.098023222 0.074127852 0.097177898 0.12276392 -2209.3596 0 1001600 -2209.3596 -2209.3596 0.0006465409 -0.0046842566 0.0050448209 0.0015790584 -2209.3596 0 1001700 -2209.3596 -2209.3596 4.1400417e-06 4.9364646e-06 2.9136691e-06 4.5699915e-06 -2209.3596 0 1001772 -2209.3596 -2209.3596 7.8064843e-07 5.5650473e-07 5.2536766e-07 1.2600729e-06 -2209.3596 0 Loop time of 3.27556 on 1 procs for 1005 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.34974207 -2209.35959048 -2209.35959048 Force two-norm initial, final = 6.00331 1.44995e-09 Force max component initial, final = 5.74432 1.20114e-09 Final line search alpha, max atom move = 1 1.20114e-09 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5757 | 2.5757 | 2.5757 | 0.0 | 78.63 Neigh | 0.31607 | 0.31607 | 0.31607 | 0.0 | 9.65 Comm | 0.074779 | 0.074779 | 0.074779 | 0.0 | 2.28 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 0.04 Other | | 0.3076 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59664 ave 59664 max 59664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59664 Ave neighs/atom = 514.345 Neighbor list builds = 172 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001772 -2209.1989 -2209.1989 954.53889 -204.55168 -3.7420408 3071.9104 -2209.1989 0 1001800 -2209.2013 -2209.2013 -134.91829 86.658675 -184.61085 -306.80271 -2209.2013 0 1001900 -2209.2015 -2209.2015 2.8680516 41.205626 -65.410803 32.809332 -2209.2015 0 1002000 -2209.2015 -2209.2015 -1.0563773 -0.66719473 -1.0475352 -1.454402 -2209.2015 0 1002100 -2209.2015 -2209.2015 -0.35621788 -1.9376824 0.35228073 0.51674802 -2209.2015 0 1002200 -2209.2015 -2209.2015 0.054177265 -0.025872428 0.10039928 0.088004945 -2209.2015 0 1002300 -2209.2015 -2209.2015 -0.0069188501 -0.015343374 -0.0062622446 0.00084906848 -2209.2015 0 1002303 -2209.2015 -2209.2015 -0.010146198 0.002978499 -0.026274051 -0.007143041 -2209.2015 0 Loop time of 1.88178 on 1 procs for 531 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 = -2209.19885162 -2209.20154309 -2209.20154309 Force two-norm initial, final = 3.05403 3.70707e-05 Force max component initial, final = 2.92864 2.50504e-05 Final line search alpha, max atom move = 1 2.50504e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2689 | 1.2689 | 1.2689 | 0.0 | 67.43 Neigh | 0.3287 | 0.3287 | 0.3287 | 0.0 | 17.47 Comm | 0.077996 | 0.077996 | 0.077996 | 0.0 | 4.14 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.03 Other | | 0.2054 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59660 ave 59660 max 59660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59660 Ave neighs/atom = 514.31 Neighbor list builds = 128 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002303 -2209.1951 -2209.1951 77.018856 59.958771 14.095836 157.00196 -2209.1951 0 1002400 -2209.1953 -2209.1953 -11.728779 -34.262203 6.0660639 -6.9901982 -2209.1953 0 1002500 -2209.1953 -2209.1953 -0.077377373 -1.2703187 7.8347075 -6.7965209 -2209.1953 0 1002600 -2209.1953 -2209.1953 -10.18465 4.9304799 -1.3152859 -34.169145 -2209.1953 0 1002700 -2209.1953 -2209.1953 0.1271473 -0.18255025 0.11034829 0.45364385 -2209.1953 0 1002800 -2209.1953 -2209.1953 -0.10433846 -0.68804445 0.39116926 -0.016140181 -2209.1953 0 1002900 -2209.1953 -2209.1953 0.23790223 0.20587144 0.24085647 0.26697878 -2209.1953 0 1003000 -2209.1953 -2209.1953 0.0081456281 0.010001988 0.0063626934 0.0080722024 -2209.1953 0 1003100 -2209.1953 -2209.1953 -1.945768e-06 2.6028939e-07 -2.5798818e-06 -3.5177116e-06 -2209.1953 0 1003167 -2209.1953 -2209.1953 -6.0815728e-08 3.9407424e-08 2.0070578e-08 -2.4192519e-07 -2209.1953 0 Loop time of 2.75334 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 = -2209.19513699 -2209.19531478 -2209.19531478 Force two-norm initial, final = 0.27067 4.97694e-10 Force max component initial, final = 0.149691 2.3066e-10 Final line search alpha, max atom move = 1 2.3066e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2505 | 2.2505 | 2.2505 | 0.0 | 81.74 Neigh | 0.20788 | 0.20788 | 0.20788 | 0.0 | 7.55 Comm | 0.075724 | 0.075724 | 0.075724 | 0.0 | 2.75 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.03 Other | | 0.2181 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59660 ave 59660 max 59660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59660 Ave neighs/atom = 514.31 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003167 -2209.3378 -2209.3378 -840.999 208.16754 -1.5404997 -2729.624 -2209.3378 0 1003200 -2209.3399 -2209.3399 429.7211 367.8013 380.12728 541.23473 -2209.3399 0 1003300 -2209.34 -2209.34 27.500421 4.0956022 53.0243 25.38136 -2209.34 0 1003400 -2209.34 -2209.34 -3.9059417 -5.1647398 -0.6101126 -5.9429727 -2209.34 0 1003500 -2209.34 -2209.34 -0.33309521 -0.22735272 0.019352 -0.79128491 -2209.34 0 1003600 -2209.34 -2209.34 0.44591996 0.12804537 0.93880605 0.27090846 -2209.34 0 1003700 -2209.34 -2209.34 0.080900961 0.043029451 0.16313633 0.036537101 -2209.34 0 1003800 -2209.34 -2209.34 0.031617109 0.052771054 0.028616256 0.013464017 -2209.34 0 1003900 -2209.34 -2209.34 -0.00089621005 -0.0086218839 0.0074449951 -0.0015117413 -2209.34 0 1004000 -2209.34 -2209.34 0.00033882131 0.000947193 -0.00041617342 0.00048544435 -2209.34 0 1004041 -2209.34 -2209.34 6.7339836e-05 4.5827877e-05 9.5640505e-05 6.0551126e-05 -2209.34 0 Loop time of 2.92498 on 1 procs for 874 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.3378078 -2209.34004984 -2209.34004984 Force two-norm initial, final = 2.71664 1.35434e-07 Force max component initial, final = 2.60252 9.11815e-08 Final line search alpha, max atom move = 1 9.11815e-08 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3347 | 2.3347 | 2.3347 | 0.0 | 79.82 Neigh | 0.28343 | 0.28343 | 0.28343 | 0.0 | 9.69 Comm | 0.087151 | 0.087151 | 0.087151 | 0.0 | 2.98 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.03 Other | | 0.2185 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59664 ave 59664 max 59664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59664 Ave neighs/atom = 514.345 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 : 1004041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004041 -2209.6298 -2209.6298 -1651.3976 509.81776 -25.80309 -5438.2075 -2209.6298 0 1004100 -2209.6382 -2209.6382 48.887332 143.34813 60.078661 -56.76479 -2209.6382 0 1004200 -2209.6385 -2209.6385 17.14033 -18.041356 -6.5806565 76.043002 -2209.6385 0 1004300 -2209.6385 -2209.6385 9.5526426 13.002326 24.345555 -8.6899527 -2209.6385 0 1004400 -2209.6385 -2209.6385 -1.4177787 -0.18415751 -1.6638601 -2.4053186 -2209.6385 0 1004500 -2209.6385 -2209.6385 0.85050546 1.3308889 -1.0483688 2.2689962 -2209.6385 0 1004600 -2209.6385 -2209.6385 0.0017727599 0.0074715056 0.019216064 -0.02136929 -2209.6385 0 1004700 -2209.6385 -2209.6385 -0.041977859 -0.062976486 -0.037370681 -0.025586411 -2209.6385 0 1004800 -2209.6385 -2209.6385 -2.5699758e-06 2.7723517e-07 1.8620022e-06 -9.8491647e-06 -2209.6385 0 1004894 -2209.6385 -2209.6385 5.414533e-08 5.5699326e-08 8.9105797e-08 1.7630867e-08 -2209.6385 0 Loop time of 2.87162 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 = -2209.62977707 -2209.63850917 -2209.63850917 Force two-norm initial, final = 5.41313 1.0964e-10 Force max component initial, final = 5.18463 8.49405e-11 Final line search alpha, max atom move = 1 8.49405e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1678 | 2.1678 | 2.1678 | 0.0 | 75.49 Neigh | 0.38739 | 0.38739 | 0.38739 | 0.0 | 13.49 Comm | 0.066965 | 0.066965 | 0.066965 | 0.0 | 2.33 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.03 Other | | 0.2483 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59632 ave 59632 max 59632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59632 Ave neighs/atom = 514.069 Neighbor list builds = 160 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004894 -2210.0761 -2210.0761 -2560.7476 661.3672 -82.347893 -8261.262 -2210.0761 0 1004900 -2210.0893 -2210.0893 -2091.9805 -1968.2683 -3089.4309 -1218.2423 -2210.0893 0 1005000 -2210.0958 -2210.0958 -32.175324 -301.74019 313.90383 -108.68962 -2210.0958 0 1005100 -2210.0959 -2210.0959 -76.042827 -1.2529931 -89.639504 -137.23598 -2210.0959 0 1005200 -2210.0959 -2210.0959 8.8515152 5.1741824 29.246371 -7.8660074 -2210.0959 0 1005300 -2210.0959 -2210.0959 -1.1895382 1.3726331 1.3256484 -6.2668961 -2210.0959 0 1005400 -2210.0959 -2210.0959 1.0648172 0.98915044 -0.93328876 3.1385898 -2210.0959 0 1005500 -2210.0959 -2210.0959 -1.3647019 -1.3319072 -1.7891058 -0.97309267 -2210.0959 0 1005600 -2210.0959 -2210.0959 0.12821793 0.091634769 0.16165032 0.1313687 -2210.0959 0 1005700 -2210.0959 -2210.0959 -0.027277096 -0.056608422 -0.07160743 0.046384564 -2210.0959 0 1005800 -2210.0959 -2210.0959 0.00855556 0.002405891 0.01806237 0.0051984191 -2210.0959 0 1005819 -2210.0959 -2210.0959 -0.0010547794 -0.00097155288 3.1570883e-05 -0.0022243561 -2210.0959 0 Loop time of 3.20702 on 1 procs for 925 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.07607077 -2210.09592686 -2210.09592686 Force two-norm initial, final = 8.20417 2.36591e-06 Force max component initial, final = 7.87497 2.12033e-06 Final line search alpha, max atom move = 1 2.12033e-06 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.361 | 2.361 | 2.361 | 0.0 | 73.62 Neigh | 0.39671 | 0.39671 | 0.39671 | 0.0 | 12.37 Comm | 0.12089 | 0.12089 | 0.12089 | 0.0 | 3.77 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.03 Other | | 0.3271 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59632 ave 59632 max 59632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59632 Ave neighs/atom = 514.069 Neighbor list builds = 196 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 : 1005819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005819 -2210.6827 -2210.6827 -3394.1411 855.82886 -79.336231 -10958.916 -2210.6827 0 1005900 -2210.7175 -2210.7175 -210.85321 -606.71976 -235.41581 209.57593 -2210.7175 0 1006000 -2210.7183 -2210.7183 56.367612 198.82743 44.057421 -73.782011 -2210.7183 0 1006100 -2210.7183 -2210.7183 -1.8597622 -5.0885321 7.3249934 -7.815748 -2210.7183 0 1006200 -2210.7183 -2210.7183 0.87342268 46.10625 -39.527006 -3.9589757 -2210.7183 0 1006300 -2210.7183 -2210.7183 -1.04025 -1.613549 -0.96127059 -0.54593044 -2210.7183 0 Loop time of 1.7955 on 1 procs for 481 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 = -2210.68270984 -2210.71833628 -2210.71833628 Force two-norm initial, final = 10.8823 0.00198851 Force max component initial, final = 10.4443 0.00153731 Final line search alpha, max atom move = 1 0.00153731 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1127 | 1.1127 | 1.1127 | 0.0 | 61.97 Neigh | 0.44279 | 0.44279 | 0.44279 | 0.0 | 24.66 Comm | 0.039531 | 0.039531 | 0.039531 | 0.0 | 2.20 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.03 Other | | 0.1998 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59635 ave 59635 max 59635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59635 Ave neighs/atom = 514.095 Neighbor list builds = 228 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006300 -2211.4588 -2211.4588 -4254.7267 964.25477 -66.459894 -13661.975 -2211.4588 0 1006400 -2211.5143 -2211.5143 -366.56874 -306.54497 -219.81314 -573.34812 -2211.5143 0 1006500 -2211.515 -2211.515 -17.877357 -23.408724 -2.0787413 -28.144606 -2211.515 0 1006600 -2211.5151 -2211.5151 -0.28111459 -7.8202251 42.068064 -35.091183 -2211.5151 0 1006700 -2211.5151 -2211.5151 -0.042036699 -0.21770232 -0.24362328 0.3352155 -2211.5151 0 1006774 -2211.5151 -2211.5151 -0.10991236 -0.13221151 -0.11135712 -0.086168449 -2211.5151 0 Loop time of 1.56884 on 1 procs for 474 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 = -2211.45884453 -2211.51510277 -2211.51510277 Force two-norm initial, final = 13.5589 0.000230506 Force max component initial, final = 13.0168 0.00012592 Final line search alpha, max atom move = 1 0.00012592 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0234 | 1.0234 | 1.0234 | 0.0 | 65.23 Neigh | 0.36672 | 0.36672 | 0.36672 | 0.0 | 23.38 Comm | 0.076058 | 0.076058 | 0.076058 | 0.0 | 4.85 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.03 Other | | 0.102 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59663 ave 59663 max 59663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59663 Ave neighs/atom = 514.336 Neighbor list builds = 218 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006774 -2212.4136 -2212.4136 -5118.2409 972.9666 -11.607607 -16316.082 -2212.4136 0 1006800 -2212.4876 -2212.4876 2320.7898 4839.3184 -594.6406 2717.6917 -2212.4876 0 1006900 -2212.4951 -2212.4951 -210.02174 -289.6126 -91.942101 -248.51051 -2212.4951 0 1007000 -2212.4954 -2212.4954 -74.270392 -50.250584 -56.414548 -116.14604 -2212.4954 0 1007100 -2212.4954 -2212.4954 12.694579 -0.38242703 16.278104 22.188059 -2212.4954 0 1007200 -2212.4954 -2212.4954 -20.354588 -27.954184 -24.818892 -8.2906894 -2212.4954 0 1007300 -2212.4954 -2212.4954 -0.36968722 0.70019983 1.7259889 -3.5352504 -2212.4954 0 1007400 -2212.4954 -2212.4954 0.047099443 0.27566831 -0.97507279 0.8407028 -2212.4954 0 1007500 -2212.4954 -2212.4954 0.0016276744 0.0040928525 0.014193167 -0.013402996 -2212.4954 0 1007586 -2212.4954 -2212.4954 -7.6255377e-06 -1.489451e-06 8.1944098e-06 -2.9581572e-05 -2212.4954 0 Loop time of 2.77096 on 1 procs for 812 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.413611 -2212.49539821 -2212.49539821 Force two-norm initial, final = 16.1843 3.27208e-08 Force max component initial, final = 15.5401 2.81747e-08 Final line search alpha, max atom move = 1 2.81747e-08 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.83 | 1.83 | 1.83 | 0.0 | 66.04 Neigh | 0.53772 | 0.53772 | 0.53772 | 0.0 | 19.41 Comm | 0.1527 | 0.1527 | 0.1527 | 0.0 | 5.51 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.03 Other | | 0.2494 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 264 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007586 -2213.5564 -2213.5564 -5991.0057 877.89986 19.258013 -18870.175 -2213.5564 0 1007600 -2213.6459 -2213.6459 159.94423 4737.2329 -2202.1026 -2055.2976 -2213.6459 0 1007700 -2213.6678 -2213.6678 -121.31468 9.6206598 -196.54649 -177.0182 -2213.6678 0 1007800 -2213.6682 -2213.6682 7.8235929 -0.16130356 -9.5914036 33.223486 -2213.6682 0 1007900 -2213.6683 -2213.6683 0.3833489 -17.802809 11.343715 7.6091413 -2213.6683 0 1008000 -2213.6683 -2213.6683 -0.8381687 -1.3482046 -0.32867943 -0.83762201 -2213.6683 0 1008100 -2213.6683 -2213.6683 -1.0304971 -0.64506626 -1.3213832 -1.1250419 -2213.6683 0 1008200 -2213.6683 -2213.6683 -0.93227387 -0.81096547 -0.99060374 -0.9952524 -2213.6683 0 1008300 -2213.6683 -2213.6683 0.055920354 0.059601712 0.07187482 0.03628453 -2213.6683 0 1008400 -2213.6683 -2213.6683 0.0016317483 0.0019761759 0.0015968418 0.0013222271 -2213.6683 0 1008427 -2213.6683 -2213.6683 -1.0990847e-06 -0.00034931904 -0.00022274986 0.00056877165 -2213.6683 0 Loop time of 2.9741 on 1 procs for 841 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.55640683 -2213.66825328 -2213.66825328 Force two-norm initial, final = 18.7116 1.16326e-06 Force max component initial, final = 17.9653 5.415e-07 Final line search alpha, max atom move = 1 5.415e-07 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1801 | 2.1801 | 2.1801 | 0.0 | 73.30 Neigh | 0.45658 | 0.45658 | 0.45658 | 0.0 | 15.35 Comm | 0.10313 | 0.10313 | 0.10313 | 0.0 | 3.47 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.03 Other | | 0.2332 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 Neighbor list builds = 216 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008427 -2214.8934 -2214.8934 -6899.8942 605.45821 15.171616 -21320.312 -2214.8934 0 1008500 -2215.0369 -2215.0369 -304.88899 -1307.1534 645.31595 -252.82955 -2215.0369 0 1008600 -2215.0387 -2215.0387 -6.1146715 -2.8910475 -1.3775289 -14.075438 -2215.0387 0 1008700 -2215.0388 -2215.0388 5.1366882 19.17915 3.4075642 -7.1766497 -2215.0388 0 1008800 -2215.0388 -2215.0388 2.1665129 2.7853886 0.95005382 2.7640963 -2215.0388 0 1008900 -2215.0388 -2215.0388 -0.066814036 -1.1802349 -1.447118 2.4269108 -2215.0388 0 1008971 -2215.0388 -2215.0388 -0.11775399 -0.052856868 -1.1279912 0.82758608 -2215.0388 0 Loop time of 1.93926 on 1 procs for 544 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.89344633 -2215.03880815 -2215.03880815 Force two-norm initial, final = 21.133 0.00138242 Force max component initial, final = 20.2881 0.00107286 Final line search alpha, max atom move = 1 0.00107286 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3708 | 1.3708 | 1.3708 | 0.0 | 70.69 Neigh | 0.35053 | 0.35053 | 0.35053 | 0.0 | 18.08 Comm | 0.050406 | 0.050406 | 0.050406 | 0.0 | 2.60 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.03 Other | | 0.1668 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 154 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008971 -2216.4211 -2216.4211 -7740.879 147.92287 135.0572 -23505.617 -2216.4211 0 1009000 -2216.5862 -2216.5862 -493.26642 -200.10639 -455.8297 -823.86317 -2216.5862 0 1009100 -2216.6 -2216.6 -411.13635 -769.75912 -373.93699 -89.712957 -2216.6 0 1009200 -2216.601 -2216.601 10.43333 20.741496 5.755136 4.8033577 -2216.601 0 1009300 -2216.601 -2216.601 5.2524747 -15.487744 38.037146 -6.791978 -2216.601 0 1009400 -2216.601 -2216.601 0.23832296 0.43867127 0.13370937 0.14258824 -2216.601 0 1009500 -2216.601 -2216.601 1.039186 -0.34229612 1.7368354 1.7230188 -2216.601 0 1009600 -2216.601 -2216.601 -0.42564166 0.26136091 -1.6731565 0.13487065 -2216.601 0 1009700 -2216.601 -2216.601 0.075897759 0.14675677 0.17334002 -0.092403513 -2216.601 0 1009800 -2216.601 -2216.601 -0.21963373 -0.31912145 -0.29148079 -0.048298943 -2216.601 0 1009900 -2216.601 -2216.601 -0.032510156 0.012082362 -0.12274628 0.013133454 -2216.601 0 1010000 -2216.601 -2216.601 0.019192939 0.15201564 -0.039578465 -0.054858361 -2216.601 0 1010094 -2216.601 -2216.601 0.0096436809 0.022019266 0.0055194793 0.0013922973 -2216.601 0 Loop time of 3.841 on 1 procs for 1123 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 = -2216.42114454 -2216.60097694 -2216.60097694 Force two-norm initial, final = 23.2959 2.20214e-05 Force max component initial, final = 22.3555 2.09275e-05 Final line search alpha, max atom move = 1 2.09275e-05 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9162 | 2.9162 | 2.9162 | 0.0 | 75.92 Neigh | 0.44664 | 0.44664 | 0.44664 | 0.0 | 11.63 Comm | 0.11605 | 0.11605 | 0.11605 | 0.0 | 3.02 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.03 Other | | 0.3606 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7910 ave 7910 max 7910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 Neighbor list builds = 216 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010094 -2218.119 -2218.119 -8341.6204 -461.72756 376.71618 -24939.85 -2218.119 0 1010100 -2218.2585 -2218.2585 -4297.218 -6185.1807 -5535.5383 -1170.935 -2218.2585 0 1010200 -2218.3274 -2218.3274 -787.33028 -751.15572 -358.82062 -1252.0145 -2218.3274 0 1010300 -2218.3278 -2218.3278 -13.458642 62.600945 -104.03883 1.0619636 -2218.3278 0 1010400 -2218.3278 -2218.3278 -4.5790227 -7.0355923 -4.3838713 -2.3176046 -2218.3278 0 1010500 -2218.3278 -2218.3278 -14.33288 -5.9827764 -16.206011 -20.809851 -2218.3278 0 1010600 -2218.3278 -2218.3278 1.5379556 1.0871814 2.2204113 1.3062742 -2218.3278 0 1010692 -2218.3278 -2218.3278 -0.16897647 -0.074180367 -0.29023458 -0.14251447 -2218.3278 0 Loop time of 2.31145 on 1 procs for 598 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 = -2218.11896439 -2218.32782203 -2218.32782203 Force two-norm initial, final = 24.7465 0.000316987 Force max component initial, final = 23.7055 0.000275715 Final line search alpha, max atom move = 1 0.000275715 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.509 | 1.509 | 1.509 | 0.0 | 65.28 Neigh | 0.48029 | 0.48029 | 0.48029 | 0.0 | 20.78 Comm | 0.1024 | 0.1024 | 0.1024 | 0.0 | 4.43 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.03 Other | | 0.2189 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7919 ave 7919 max 7919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 222 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010692 -2219.9326 -2219.9326 -8697.268 -1339.1682 779.74048 -25532.376 -2219.9326 0 1010700 -2220.0838 -2220.0838 -2119.422 1023.6133 -2102.8879 -5278.9914 -2220.0838 0 1010800 -2220.1552 -2220.1552 265.5433 310.33303 -71.931049 558.22792 -2220.1552 0 1010900 -2220.1562 -2220.1562 -80.939731 -63.652698 -113.90721 -65.259288 -2220.1562 0 1011000 -2220.1562 -2220.1562 1.7295993 -2.3355888 14.21922 -6.6948334 -2220.1562 0 1011100 -2220.1562 -2220.1562 6.7603917 -1.7092112 15.793529 6.1968572 -2220.1562 0 1011200 -2220.1563 -2220.1563 -0.083947485 0.039608987 -0.57340863 0.28195719 -2220.1563 0 1011257 -2220.1563 -2220.1563 -0.31172533 -0.79218922 -0.22049579 0.077509032 -2220.1563 0 Loop time of 2.29617 on 1 procs for 565 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 = -2219.93255146 -2220.15625477 -2220.15625477 Force two-norm initial, final = 25.3903 0.000842607 Force max component initial, final = 24.2536 0.000751955 Final line search alpha, max atom move = 1 0.000751955 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4296 | 1.4296 | 1.4296 | 0.0 | 62.26 Neigh | 0.57629 | 0.57629 | 0.57629 | 0.0 | 25.10 Comm | 0.059443 | 0.059443 | 0.059443 | 0.0 | 2.59 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.03 Other | | 0.23 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7918 ave 7918 max 7918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 256 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011257 -2221.7568 -2221.7568 -8573.152 -2455.656 1409.5195 -24673.319 -2221.7568 0 1011300 -2221.9587 -2221.9587 69.021417 -709.7559 -198.50737 1115.3275 -2221.9587 0 1011400 -2221.9689 -2221.9689 -420.47262 -1239.0109 -776.91413 754.50717 -2221.9689 0 1011500 -2221.9691 -2221.9691 -9.315874 -8.0413127 -19.98116 0.074850788 -2221.9691 0 1011600 -2221.9691 -2221.9691 -4.4147992 1.9850383 -1.7509318 -13.478504 -2221.9691 0 1011700 -2221.9691 -2221.9691 2.8963891 1.1654616 3.3100458 4.21366 -2221.9691 0 1011800 -2221.9691 -2221.9691 -0.7433936 -0.51448611 -0.6050981 -1.1105966 -2221.9691 0 1011900 -2221.9691 -2221.9691 -0.43890795 -0.31830769 -0.13972784 -0.85868832 -2221.9691 0 1012000 -2221.9691 -2221.9691 -1.0016442 -2.0940875 2.9768128 -3.8876577 -2221.9691 0 1012047 -2221.9691 -2221.9691 -0.1096364 0.1132999 -0.30828315 -0.13392593 -2221.9691 0 Loop time of 2.85499 on 1 procs for 790 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.7567681 -2221.96913624 -2221.96913624 Force two-norm initial, final = 24.6618 0.000353199 Force max component initial, final = 23.423 0.000292487 Final line search alpha, max atom move = 1 0.000292487 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0527 | 2.0527 | 2.0527 | 0.0 | 71.90 Neigh | 0.46948 | 0.46948 | 0.46948 | 0.0 | 16.44 Comm | 0.084192 | 0.084192 | 0.084192 | 0.0 | 2.95 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.03 Other | | 0.2475 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 243 Dangerous builds = 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 : 1012047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012047 -2223.422 -2223.422 -7680.5651 -3732.8579 2356.1822 -21665.02 -2223.422 0 1012100 -2223.582 -2223.582 -1072.1355 -2270.6513 -1957.49 1011.7348 -2223.582 0 1012200 -2223.5878 -2223.5878 31.638943 16.389121 18.107174 60.420533 -2223.5878 0 1012300 -2223.588 -2223.588 -13.721928 -54.945573 54.876184 -41.096396 -2223.588 0 1012400 -2223.588 -2223.588 18.657677 -33.323385 53.506494 35.789921 -2223.588 0 1012500 -2223.588 -2223.588 -0.91479948 4.7849423 -5.842408 -1.6869327 -2223.588 0 1012600 -2223.588 -2223.588 -0.32334807 -0.2304991 -0.5865045 -0.15304061 -2223.588 0 1012700 -2223.588 -2223.588 -0.15772221 0.1399887 0.23842069 -0.85157601 -2223.588 0 1012800 -2223.588 -2223.588 -0.082113385 0.039031717 -0.29154099 0.0061691203 -2223.588 0 1012884 -2223.588 -2223.588 0.018667024 0.074751791 0.11857833 -0.13732905 -2223.588 0 Loop time of 3.11025 on 1 procs for 837 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 = -2223.42197145 -2223.58800382 -2223.58800382 Force two-norm initial, final = 21.9547 0.000188361 Force max component initial, final = 20.5551 0.000130309 Final line search alpha, max atom move = 1 0.000130309 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.234 | 2.234 | 2.234 | 0.0 | 71.83 Neigh | 0.49235 | 0.49235 | 0.49235 | 0.0 | 15.83 Comm | 0.088935 | 0.088935 | 0.088935 | 0.0 | 2.86 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.03 Other | | 0.2938 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 227 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 : 1012884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012884 -2224.7105 -2224.7105 -6018.3854 -5132.1688 3468.2945 -16391.282 -2224.7105 0 1012900 -2224.7887 -2224.7887 -915.81472 -361.89686 -1331.0206 -1054.5267 -2224.7887 0 1013000 -2224.8038 -2224.8038 -2169.2899 -2839.4543 -3003.0544 -665.36098 -2224.8038 0 1013100 -2224.8046 -2224.8046 -2.9804593 -8.1984094 -1.1716926 0.42872411 -2224.8046 0 1013200 -2224.8047 -2224.8047 -0.39260407 4.6479028 -10.664568 4.8388533 -2224.8047 0 1013300 -2224.8047 -2224.8047 -0.011694472 -0.051026831 -0.057440962 0.073384378 -2224.8047 0 1013315 -2224.8047 -2224.8047 0.0965689 0.13023509 0.081653997 0.077817607 -2224.8047 0 Loop time of 1.79288 on 1 procs for 431 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.71045003 -2224.80465607 -2224.80465607 Force two-norm initial, final = 17.3413 0.000165105 Force max component initial, final = 15.5438 0.000123465 Final line search alpha, max atom move = 1 0.000123465 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1187 | 1.1187 | 1.1187 | 0.0 | 62.39 Neigh | 0.44481 | 0.44481 | 0.44481 | 0.0 | 24.81 Comm | 0.037501 | 0.037501 | 0.037501 | 0.0 | 2.09 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.03 Other | | 0.1913 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 Neighbor list builds = 206 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013315 -2225.4262 -2225.4262 -3387.734 -6023.579 4827.9654 -8967.5885 -2225.4262 0 1013400 -2225.4552 -2225.4552 35.751046 -12.145444 -44.337292 163.73587 -2225.4552 0 1013500 -2225.4558 -2225.4558 -37.780217 -19.842093 -46.246751 -47.251808 -2225.4558 0 1013600 -2225.4558 -2225.4558 -4.542039 -2.9600257 -9.4579835 -1.2081077 -2225.4558 0 1013700 -2225.4558 -2225.4558 0.18619556 -0.81542366 0.08834263 1.2856677 -2225.4558 0 1013800 -2225.4558 -2225.4558 1.6050308 2.1784735 0.22420342 2.4124156 -2225.4558 0 1013841 -2225.4558 -2225.4558 -0.064256559 0.65378628 -0.12705122 -0.71950473 -2225.4558 0 Loop time of 1.36033 on 1 procs for 526 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 = -2225.42622884 -2225.45584999 -2225.45584999 Force two-norm initial, final = 11.5574 0.000940825 Force max component initial, final = 8.50086 0.000682095 Final line search alpha, max atom move = 1 0.000682095 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86582 | 0.86582 | 0.86582 | 0.0 | 63.65 Neigh | 0.27295 | 0.27295 | 0.27295 | 0.0 | 20.07 Comm | 0.044796 | 0.044796 | 0.044796 | 0.0 | 3.29 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.04 Other | | 0.176 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 209 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013841 -2225.5126 -2225.5126 -351.38621 -6214.1162 5936.4179 -776.4603 -2225.5126 0 1013900 -2225.5157 -2225.5157 74.612924 -5.7506979 156.89858 72.690888 -2225.5157 0 1014000 -2225.5158 -2225.5158 -13.612008 -102.61765 92.775622 -30.994 -2225.5158 0 1014100 -2225.5158 -2225.5158 -35.562227 -14.749006 6.1269234 -98.064597 -2225.5158 0 1014200 -2225.5158 -2225.5158 -2.2207534 1.2513959 -5.2739194 -2.6397366 -2225.5158 0 1014274 -2225.5158 -2225.5158 0.57508119 1.6593461 -0.29949715 0.36539466 -2225.5158 0 Loop time of 1.21579 on 1 procs for 433 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.51257956 -2225.51578087 -2225.51578087 Force two-norm initial, final = 8.20919 0.00200638 Force max component initial, final = 5.88957 0.00157304 Final line search alpha, max atom move = 1 0.00157304 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74971 | 0.74971 | 0.74971 | 0.0 | 61.66 Neigh | 0.31184 | 0.31184 | 0.31184 | 0.0 | 25.65 Comm | 0.064211 | 0.064211 | 0.064211 | 0.0 | 5.28 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.04 Other | | 0.08942 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 192 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014274 -2225.0909 -2225.0909 2290.9362 -5793.108 6594.9552 6070.9613 -2225.0909 0 1014300 -2225.1033 -2225.1033 121.56075 -26.859995 -1.4453074 392.98755 -2225.1033 0 1014400 -2225.1044 -2225.1044 5.5108033 6.657862 -2.5281268 12.402675 -2225.1044 0 1014500 -2225.1044 -2225.1044 -51.238026 -69.386477 -77.581763 -6.7458366 -2225.1044 0 1014600 -2225.1044 -2225.1044 -0.24171979 -0.24118831 0.14379417 -0.62776524 -2225.1044 0 1014700 -2225.1044 -2225.1044 0.58027693 0.31283849 0.3176783 1.110314 -2225.1044 0 1014800 -2225.1044 -2225.1044 -0.38760311 0.23199069 -0.61320416 -0.78159586 -2225.1044 0 1014900 -2225.1044 -2225.1044 0.15284275 0.12079262 0.224464 0.11327164 -2225.1044 0 1015000 -2225.1044 -2225.1044 -0.019925768 -0.0062632337 -0.11895863 0.06544456 -2225.1044 0 1015100 -2225.1044 -2225.1044 -8.2805454e-07 -1.6309109e-06 4.6025816e-06 -5.4558344e-06 -2225.1044 0 1015200 -2225.1044 -2225.1044 1.353251e-07 9.1849636e-08 6.1377721e-08 2.5274795e-07 -2225.1044 0 1015256 -2225.1044 -2225.1044 -2.0376696e-07 -3.5394087e-07 -3.3101404e-08 -2.242586e-07 -2225.1044 0 Loop time of 2.51023 on 1 procs for 982 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.09094984 -2225.10443497 -2225.10443497 Force two-norm initial, final = 10.294 4.05693e-10 Force max component initial, final = 6.2504 3.35576e-10 Final line search alpha, max atom move = 1 3.35576e-10 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8678 | 1.8678 | 1.8678 | 0.0 | 74.41 Neigh | 0.25383 | 0.25383 | 0.25383 | 0.0 | 10.11 Comm | 0.078163 | 0.078163 | 0.078163 | 0.0 | 3.11 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.05 Other | | 0.309 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60110 ave 60110 max 60110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60110 Ave neighs/atom = 518.19 Neighbor list builds = 186 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015256 -2224.3831 -2224.3831 3868.1441 -5124.9766 6439.6762 10289.733 -2224.3831 0 1015300 -2224.4134 -2224.4134 660.18826 985.4715 155.36507 839.7282 -2224.4134 0 1015400 -2224.4157 -2224.4157 13.898698 -126.04388 113.24671 54.493269 -2224.4157 0 1015500 -2224.4158 -2224.4158 2.7416379 16.893592 -1.1683078 -7.5003708 -2224.4158 0 1015600 -2224.4158 -2224.4158 -2.2597528 -2.4909139 -1.2003649 -3.0879795 -2224.4158 0 1015700 -2224.4158 -2224.4158 2.886522 2.9033119 1.12365 4.6326042 -2224.4158 0 1015800 -2224.4158 -2224.4158 0.0525721 -0.020003103 0.24506107 -0.067341671 -2224.4158 0 1015835 -2224.4158 -2224.4158 -0.21193282 0.050200091 -0.31948234 -0.36651622 -2224.4158 0 Loop time of 1.51308 on 1 procs for 579 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 = -2224.38307962 -2224.41581555 -2224.41581555 Force two-norm initial, final = 12.8758 0.000476476 Force max component initial, final = 9.75331 0.000347391 Final line search alpha, max atom move = 1 0.000347391 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91164 | 0.91164 | 0.91164 | 0.0 | 60.25 Neigh | 0.44118 | 0.44118 | 0.44118 | 0.0 | 29.16 Comm | 0.05264 | 0.05264 | 0.05264 | 0.0 | 3.48 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.05 Other | | 0.1067 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 254 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015835 -2223.5881 -2223.5881 4493.632 -4223.5334 5780.789 11923.64 -2223.5881 0 1015900 -2223.6291 -2223.6291 132.8403 181.47231 120.1951 96.853471 -2223.6291 0 1016000 -2223.6301 -2223.6301 -57.295472 -118.56971 61.481308 -114.79801 -2223.6301 0 1016100 -2223.6301 -2223.6301 -0.31828334 -1.6628228 -1.2016815 1.9096543 -2223.6301 0 1016200 -2223.6301 -2223.6301 -1.0808893 -4.2253561 1.1640938 -0.18140569 -2223.6301 0 1016300 -2223.6301 -2223.6301 1.0684088 2.3590089 0.32801664 0.51820079 -2223.6301 0 1016400 -2223.6301 -2223.6301 0.98498687 0.33730401 1.7648137 0.85284294 -2223.6301 0 1016500 -2223.6301 -2223.6301 0.24209001 0.31092592 -0.089248646 0.50459276 -2223.6301 0 1016600 -2223.6301 -2223.6301 0.54923398 0.6613498 0.36101808 0.62533406 -2223.6301 0 1016649 -2223.6301 -2223.6301 -0.0018221497 -0.017458674 -0.048194663 0.060186887 -2223.6301 0 Loop time of 2.75203 on 1 procs for 814 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 = -2223.58808157 -2223.63008756 -2223.63008756 Force two-norm initial, final = 13.6649 7.88806e-05 Force max component initial, final = 11.3043 5.70578e-05 Final line search alpha, max atom move = 1 5.70578e-05 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1192 | 2.1192 | 2.1192 | 0.0 | 77.00 Neigh | 0.36113 | 0.36113 | 0.36113 | 0.0 | 13.12 Comm | 0.080928 | 0.080928 | 0.080928 | 0.0 | 2.94 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.04 Other | | 0.1895 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 196 Dangerous builds = 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 : 1016649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016649 -2222.8388 -2222.8388 4287.4624 -3435.6804 4845.0235 11453.044 -2222.8388 0 1016700 -2222.8757 -2222.8757 114.60826 -111.5141 5.4692181 449.86965 -2222.8757 0 1016800 -2222.8773 -2222.8773 7.9576409 27.577391 -20.035547 16.331078 -2222.8773 0 1016900 -2222.8773 -2222.8773 1.9878651 -6.6469618 17.112877 -4.50232 -2222.8773 0 1017000 -2222.8773 -2222.8773 -0.87787955 -0.1964213 -1.9879298 -0.44928755 -2222.8773 0 1017100 -2222.8773 -2222.8773 0.13937438 0.19122489 0.56388672 -0.33698846 -2222.8773 0 1017152 -2222.8773 -2222.8773 0.093520745 -0.1004895 0.27053774 0.11051399 -2222.8773 0 Loop time of 1.94693 on 1 procs for 503 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 = -2222.83876977 -2222.87729343 -2222.87729343 Force two-norm initial, final = 12.7089 0.00037918 Force max component initial, final = 10.8608 0.000256588 Final line search alpha, max atom move = 1 0.000256588 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3294 | 1.3294 | 1.3294 | 0.0 | 68.28 Neigh | 0.39441 | 0.39441 | 0.39441 | 0.0 | 20.26 Comm | 0.073332 | 0.073332 | 0.073332 | 0.0 | 3.77 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.03 Other | | 0.149 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59967 ave 59967 max 59967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59967 Ave neighs/atom = 516.957 Neighbor list builds = 176 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017152 -2222.2101 -2222.2101 3622.9079 -2595.6126 3782.6724 9681.664 -2222.2101 0 1017200 -2222.2367 -2222.2367 402.52026 -962.5896 887.52515 1282.6253 -2222.2367 0 1017300 -2222.2378 -2222.2378 20.085323 12.429987 38.418256 9.4077268 -2222.2378 0 1017400 -2222.2379 -2222.2379 9.0425931 17.589827 -39.18116 48.719112 -2222.2379 0 1017500 -2222.2379 -2222.2379 -11.321687 -4.5157037 -25.022975 -4.426383 -2222.2379 0 1017600 -2222.2379 -2222.2379 0.4130535 1.4705744 0.857032 -1.0884459 -2222.2379 0 1017608 -2222.2379 -2222.2379 -0.10322538 0.19069911 -0.25355079 -0.24682447 -2222.2379 0 Loop time of 1.42125 on 1 procs for 456 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 = -2222.21009217 -2222.23787678 -2222.23787678 Force two-norm initial, final = 10.5715 0.00049771 Force max component initial, final = 9.18314 0.000240532 Final line search alpha, max atom move = 1 0.000240532 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87472 | 0.87472 | 0.87472 | 0.0 | 61.55 Neigh | 0.3624 | 0.3624 | 0.3624 | 0.0 | 25.50 Comm | 0.062952 | 0.062952 | 0.062952 | 0.0 | 4.43 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.04 Other | | 0.1204 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 212 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017608 -2221.7418 -2221.7418 2689.6205 -1817.5988 2649.8525 7236.6078 -2221.7418 0 1017700 -2221.7574 -2221.7574 46.591478 98.251001 4.4998493 37.023583 -2221.7574 0 1017800 -2221.7575 -2221.7575 5.279351 4.8174574 5.1377009 5.8828947 -2221.7575 0 1017900 -2221.7575 -2221.7575 12.676706 11.737595 34.930917 -8.6383922 -2221.7575 0 1018000 -2221.7575 -2221.7575 -0.54160843 -0.47594704 -0.75353618 -0.39534208 -2221.7575 0 1018100 -2221.7575 -2221.7575 -0.60749636 -0.5236385 -0.70103981 -0.59781076 -2221.7575 0 1018200 -2221.7575 -2221.7575 0.20941709 0.47864165 0.06871122 0.080898395 -2221.7575 0 1018247 -2221.7575 -2221.7575 0.16687084 0.18869901 0.42596782 -0.11405432 -2221.7575 0 Loop time of 1.82568 on 1 procs for 639 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 = -2221.74175817 -2221.75751736 -2221.75751736 Force two-norm initial, final = 7.82204 0.000688857 Force max component initial, final = 6.86536 0.000404166 Final line search alpha, max atom move = 1 0.000404166 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3288 | 1.3288 | 1.3288 | 0.0 | 72.78 Neigh | 0.26344 | 0.26344 | 0.26344 | 0.0 | 14.43 Comm | 0.075598 | 0.075598 | 0.075598 | 0.0 | 4.14 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.04 Other | | 0.1571 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59879 ave 59879 max 59879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59879 Ave neighs/atom = 516.198 Neighbor list builds = 205 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 : 1018247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018247 -2221.4554 -2221.4554 1658.4875 -1109.0967 1598.702 4485.8571 -2221.4554 0 1018300 -2221.4614 -2221.4614 -33.350438 13.626537 -60.965331 -52.71252 -2221.4614 0 1018400 -2221.4616 -2221.4616 4.2717935 -0.17516993 11.758741 1.231809 -2221.4616 0 1018500 -2221.4616 -2221.4616 14.346289 27.248214 4.1684446 11.622208 -2221.4616 0 1018600 -2221.4616 -2221.4616 -7.5888525 -13.611202 8.819015 -17.97437 -2221.4616 0 1018700 -2221.4616 -2221.4616 -0.44258583 -0.57565696 -0.45172669 -0.30037383 -2221.4616 0 1018800 -2221.4616 -2221.4616 -0.019022793 0.077241761 -0.074283302 -0.06002684 -2221.4616 0 1018817 -2221.4616 -2221.4616 0.082751403 0.27697533 0.098899098 -0.12762022 -2221.4616 0 Loop time of 1.74562 on 1 procs for 570 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 = -2221.45540543 -2221.46160511 -2221.46160511 Force two-norm initial, final = 4.83356 0.000343901 Force max component initial, final = 4.25638 0.000262839 Final line search alpha, max atom move = 1 0.000262839 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1987 | 1.1987 | 1.1987 | 0.0 | 68.67 Neigh | 0.26877 | 0.26877 | 0.26877 | 0.0 | 15.40 Comm | 0.069987 | 0.069987 | 0.069987 | 0.0 | 4.01 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.04 Other | | 0.2074 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59847 ave 59847 max 59847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59847 Ave neighs/atom = 515.922 Neighbor list builds = 187 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018817 -2221.3594 -2221.3594 597.96268 -379.87797 596.68654 1577.0795 -2221.3594 0 1018900 -2221.3604 -2221.3604 123.19421 60.834568 121.93475 186.81332 -2221.3604 0 1019000 -2221.3604 -2221.3604 -2.352429 0.63519389 -3.7321821 -3.9602988 -2221.3604 0 1019100 -2221.3604 -2221.3604 -12.731462 -3.147632 -23.326391 -11.720363 -2221.3604 0 1019200 -2221.3604 -2221.3604 -1.1468043 -1.3514995 -1.2562848 -0.83262847 -2221.3604 0 1019300 -2221.3604 -2221.3604 -0.005071078 0.00077551841 0.024967387 -0.04095614 -2221.3604 0 1019400 -2221.3604 -2221.3604 -0.0058956939 0.010949218 -0.029823647 0.0011873478 -2221.3604 0 1019500 -2221.3604 -2221.3604 -0.00045705019 -0.0014738381 6.9584134e-05 3.3103365e-05 -2221.3604 0 1019600 -2221.3604 -2221.3604 -1.1958892e-08 5.1381705e-07 2.0028732e-07 -7.4998105e-07 -2221.3604 0 1019601 -2221.3604 -2221.3604 2.1441713e-07 -1.8433883e-06 2.1441061e-06 3.4253358e-07 -2221.3604 0 Loop time of 2.14258 on 1 procs for 784 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 = -2221.35941124 -2221.36037024 -2221.36037024 Force two-norm initial, final = 1.72259 2.82476e-09 Force max component initial, final = 1.49655 2.03468e-09 Final line search alpha, max atom move = 1 2.03468e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4067 | 1.4067 | 1.4067 | 0.0 | 65.66 Neigh | 0.43501 | 0.43501 | 0.43501 | 0.0 | 20.30 Comm | 0.092251 | 0.092251 | 0.092251 | 0.0 | 4.31 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.04 Other | | 0.2075 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59847 ave 59847 max 59847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59847 Ave neighs/atom = 515.922 Neighbor list builds = 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 : 1019601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019601 -2221.4561 -2221.4561 -534.76038 290.75995 -483.46494 -1411.5762 -2221.4561 0 1019700 -2221.4568 -2221.4568 -25.274005 27.261622 -82.417326 -20.666312 -2221.4568 0 1019800 -2221.4569 -2221.4569 23.008227 16.613283 26.904969 25.506429 -2221.4569 0 1019900 -2221.4569 -2221.4569 -0.039930407 0.38859478 0.39030086 -0.89868686 -2221.4569 0 1020000 -2221.4569 -2221.4569 -0.95878615 -3.4545225 1.4625009 -0.88433679 -2221.4569 0 1020100 -2221.4569 -2221.4569 -0.055292225 0.021369824 -0.27072492 0.083478418 -2221.4569 0 1020200 -2221.4569 -2221.4569 -0.018661391 -0.025722962 0.037472081 -0.067733293 -2221.4569 0 1020300 -2221.4569 -2221.4569 -0.010651374 -0.030231569 -0.030319475 0.028596923 -2221.4569 0 1020400 -2221.4569 -2221.4569 -4.1206183e-06 -1.3552129e-05 -2.673407e-05 2.7924344e-05 -2221.4569 0 1020478 -2221.4569 -2221.4569 3.6466375e-07 -3.6097415e-06 2.1806513e-06 2.5230814e-06 -2221.4569 0 Loop time of 2.90436 on 1 procs for 877 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 = -2221.45606848 -2221.45686006 -2221.45686006 Force two-norm initial, final = 1.51712 4.68093e-09 Force max component initial, final = 1.33954 3.4254e-09 Final line search alpha, max atom move = 1 3.4254e-09 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2229 | 2.2229 | 2.2229 | 0.0 | 76.54 Neigh | 0.32501 | 0.32501 | 0.32501 | 0.0 | 11.19 Comm | 0.098653 | 0.098653 | 0.098653 | 0.0 | 3.40 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.03 Other | | 0.2566 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59807 ave 59807 max 59807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59807 Ave neighs/atom = 515.578 Neighbor list builds = 125 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020478 -2221.7423 -2221.7423 -1518.7081 1063.8575 -1461.422 -4158.5599 -2221.7423 0 1020500 -2221.7474 -2221.7474 -182.3999 408.21671 -886.91472 -68.5017 -2221.7474 0 1020600 -2221.7479 -2221.7479 -6.2436515 13.34889 -21.485091 -10.594754 -2221.7479 0 1020700 -2221.7479 -2221.7479 0.25370906 -7.190659 2.6294761 5.3223101 -2221.7479 0 1020800 -2221.7479 -2221.7479 0.04500184 -1.8019459 2.3356595 -0.39870809 -2221.7479 0 1020900 -2221.7479 -2221.7479 0.10843102 0.00036247108 0.5680975 -0.2431669 -2221.7479 0 1021000 -2221.7479 -2221.7479 -0.13599354 -0.15882993 -0.065443348 -0.18370733 -2221.7479 0 1021100 -2221.7479 -2221.7479 -0.0022790741 0.002055402 -0.0014872975 -0.007405327 -2221.7479 0 1021200 -2221.7479 -2221.7479 0.00017725011 7.9940425e-05 9.1496138e-05 0.00036031377 -2221.7479 0 1021279 -2221.7479 -2221.7479 5.2543553e-06 5.427159e-06 5.772584e-06 4.5633229e-06 -2221.7479 0 Loop time of 2.67921 on 1 procs for 801 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.74228541 -2221.74789706 -2221.74789706 Force two-norm initial, final = 4.48113 8.69449e-09 Force max component initial, final = 3.94622 5.47739e-09 Final line search alpha, max atom move = 1 5.47739e-09 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0483 | 2.0483 | 2.0483 | 0.0 | 76.45 Neigh | 0.28017 | 0.28017 | 0.28017 | 0.0 | 10.46 Comm | 0.11001 | 0.11001 | 0.11001 | 0.0 | 4.11 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.03 Other | | 0.2396 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59791 ave 59791 max 59791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59791 Ave neighs/atom = 515.44 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 : 1021279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021279 -2222.2098 -2222.2098 -2475.1263 1744.8134 -2431.9853 -6738.2069 -2222.2098 0 1021300 -2222.2227 -2222.2227 -832.30355 1026.0934 -2614.7731 -908.23101 -2222.2227 0 1021400 -2222.2243 -2222.2243 -10.948549 -2.2885013 -26.187125 -4.3700215 -2222.2243 0 1021500 -2222.2243 -2222.2243 10.179948 11.951096 8.6706675 9.9180801 -2222.2243 0 1021600 -2222.2243 -2222.2243 -18.735297 -16.027302 -15.089348 -25.089242 -2222.2243 0 1021700 -2222.2243 -2222.2243 -2.412981 -3.1691935 -1.5610618 -2.5086877 -2222.2243 0 1021800 -2222.2243 -2222.2243 0.16447546 2.6858377 -2.7948661 0.60245483 -2222.2243 0 1021900 -2222.2243 -2222.2243 0.23079276 0.59142148 0.020465494 0.08049131 -2222.2243 0 1022000 -2222.2243 -2222.2243 0.0026631812 -0.0051884674 0.015676653 -0.0024986416 -2222.2243 0 1022100 -2222.2243 -2222.2243 -0.00020180025 0.0037033985 -0.0062935586 0.0019847594 -2222.2243 0 1022200 -2222.2243 -2222.2243 -8.9315561e-06 6.1194636e-05 0.00050376149 -0.00059175079 -2222.2243 0 1022300 -2222.2243 -2222.2243 -4.1301243e-06 5.5381895e-06 -2.329071e-05 5.3621481e-06 -2222.2243 0 1022335 -2222.2243 -2222.2243 -5.2028446e-08 1.340851e-06 -2.5550041e-06 1.0580677e-06 -2222.2243 0 Loop time of 3.54445 on 1 procs for 1056 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 = -2222.20980575 -2222.2243489 -2222.2243489 Force two-norm initial, final = 7.27776 5.89065e-09 Force max component initial, final = 6.39355 2.42402e-09 Final line search alpha, max atom move = 1 2.42402e-09 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7897 | 2.7897 | 2.7897 | 0.0 | 78.71 Neigh | 0.29828 | 0.29828 | 0.29828 | 0.0 | 8.42 Comm | 0.15295 | 0.15295 | 0.15295 | 0.0 | 4.32 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.03 Other | | 0.302 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 128 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022335 -2222.8362 -2222.8362 -3288.7464 2394.1988 -3379.0784 -8881.3596 -2222.8362 0 1022400 -2222.8614 -2222.8614 230.69685 61.616209 231.90471 398.56964 -2222.8614 0 1022500 -2222.8619 -2222.8619 -61.324185 46.091316 -55.911579 -174.15229 -2222.8619 0 1022600 -2222.8619 -2222.8619 -2.4378843 -5.9848514 -7.1365407 5.8077393 -2222.8619 0 1022700 -2222.8619 -2222.8619 1.4921363 1.6635673 -0.37197804 3.1848197 -2222.8619 0 1022800 -2222.8619 -2222.8619 0.054121032 0.011788451 0.28611892 -0.13554427 -2222.8619 0 1022900 -2222.8619 -2222.8619 0.00010983808 -0.00078436662 0.00071233063 0.00040155023 -2222.8619 0 1023000 -2222.8619 -2222.8619 1.1557338e-05 1.1703752e-05 1.6968433e-06 2.1271419e-05 -2222.8619 0 1023100 -2222.8619 -2222.8619 9.457e-07 -2.4449985e-06 6.2793838e-06 -9.9728522e-07 -2222.8619 0 1023122 -2222.8619 -2222.8619 -2.6774275e-08 -1.1025282e-07 -3.5631459e-07 3.8624459e-07 -2222.8619 0 Loop time of 2.6262 on 1 procs for 787 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 = -2222.83623583 -2222.86189605 -2222.86189605 Force two-norm initial, final = 9.6674 5.53525e-10 Force max component initial, final = 8.42582 3.66446e-10 Final line search alpha, max atom move = 1 3.66446e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9507 | 1.9507 | 1.9507 | 0.0 | 74.28 Neigh | 0.31826 | 0.31826 | 0.31826 | 0.0 | 12.12 Comm | 0.12601 | 0.12601 | 0.12601 | 0.0 | 4.80 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.03 Other | | 0.2302 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59788 ave 59788 max 59788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59788 Ave neighs/atom = 515.414 Neighbor list builds = 158 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023122 -2223.5809 -2223.5809 -3865.2554 3101.8957 -4277.1524 -10420.509 -2223.5809 0 1023200 -2223.6161 -2223.6161 -600.44401 -215.59012 -476.19844 -1109.5435 -2223.6161 0 1023300 -2223.6167 -2223.6167 -21.289641 -32.318347 -24.251844 -7.2987329 -2223.6167 0 1023400 -2223.6167 -2223.6167 4.0066388 -5.6543387 5.7227134 11.951542 -2223.6167 0 1023500 -2223.6167 -2223.6167 -3.4666943 -10.142155 -3.7877995 3.5298714 -2223.6167 0 1023600 -2223.6167 -2223.6167 0.17392845 -0.32786614 0.5374677 0.3121838 -2223.6167 0 1023686 -2223.6167 -2223.6167 -0.026481804 -0.023655146 -0.04373137 -0.012058897 -2223.6167 0 Loop time of 1.61589 on 1 procs for 564 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 = -2223.58085421 -2223.61667339 -2223.61667339 Force two-norm initial, final = 11.5096 8.43498e-05 Force max component initial, final = 9.88408 4.14735e-05 Final line search alpha, max atom move = 1 4.14735e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0763 | 1.0763 | 1.0763 | 0.0 | 66.61 Neigh | 0.35793 | 0.35793 | 0.35793 | 0.0 | 22.15 Comm | 0.082577 | 0.082577 | 0.082577 | 0.0 | 5.11 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.04 Other | | 0.09831 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59791 ave 59791 max 59791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59791 Ave neighs/atom = 515.44 Neighbor list builds = 200 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023686 -2224.3702 -2224.3702 -3986.6145 3892.7351 -5114.2608 -10738.318 -2224.3702 0 1023700 -2224.4023 -2224.4023 16.584319 1981.3241 -629.42311 -1302.1481 -2224.4023 0 1023800 -2224.4092 -2224.4092 -48.539706 196.81052 -282.00792 -60.421716 -2224.4092 0 1023900 -2224.4094 -2224.4094 18.432389 24.079906 7.0383102 24.178951 -2224.4094 0 1024000 -2224.4094 -2224.4094 8.7910952 4.5831838 15.606678 6.1834242 -2224.4094 0 1024100 -2224.4094 -2224.4094 28.910462 44.563292 31.598305 10.569789 -2224.4094 0 1024200 -2224.4094 -2224.4094 1.9819686 4.2258652 -1.7116251 3.4316657 -2224.4094 0 1024300 -2224.4094 -2224.4094 -0.056801544 0.033912214 -0.11155568 -0.092761164 -2224.4094 0 1024394 -2224.4094 -2224.4094 0.00043698676 0.0033687684 -0.0013824919 -0.00067531621 -2224.4094 0 Loop time of 1.90533 on 1 procs for 708 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 = -2224.37017845 -2224.40939206 -2224.40939206 Force two-norm initial, final = 12.3051 3.04029e-05 Force max component initial, final = 10.1832 7.35619e-06 Final line search alpha, max atom move = 1 7.35619e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3148 | 1.3148 | 1.3148 | 0.0 | 69.01 Neigh | 0.26934 | 0.26934 | 0.26934 | 0.0 | 14.14 Comm | 0.10886 | 0.10886 | 0.10886 | 0.0 | 5.71 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.04 Other | | 0.2114 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 224 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024394 -2225.0816 -2225.0816 -3558.9277 4705.0463 -5784.4203 -9597.4091 -2225.0816 0 1024400 -2225.1032 -2225.1032 -1394.0529 -1641.4652 -1766.5567 -774.13685 -2225.1032 0 1024500 -2225.1129 -2225.1129 -491.53699 -228.95673 -249.60267 -996.05159 -2225.1129 0 1024600 -2225.1132 -2225.1132 4.9681762 -8.9799295 10.099236 13.785222 -2225.1132 0 1024700 -2225.1132 -2225.1132 -12.086472 -6.3042981 -7.2458853 -22.709233 -2225.1132 0 1024800 -2225.1132 -2225.1132 1.3189735 -0.46078331 1.3296474 3.0880566 -2225.1132 0 1024900 -2225.1132 -2225.1132 -0.30015338 -0.35547687 -0.26987101 -0.27511227 -2225.1132 0 1025000 -2225.1132 -2225.1132 -0.027653079 -0.023841546 -0.057638712 -0.0014789802 -2225.1132 0 1025079 -2225.1132 -2225.1132 -0.0074713998 -0.023819504 0.041702653 -0.040297348 -2225.1132 0 Loop time of 2.41389 on 1 procs for 685 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 = -2225.08155597 -2225.11320648 -2225.11320648 Force two-norm initial, final = 11.8835 9.95673e-05 Force max component initial, final = 9.09912 3.9536e-05 Final line search alpha, max atom move = 1 3.9536e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6712 | 1.6712 | 1.6712 | 0.0 | 69.23 Neigh | 0.46801 | 0.46801 | 0.46801 | 0.0 | 19.39 Comm | 0.068693 | 0.068693 | 0.068693 | 0.0 | 2.85 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.03 Other | | 0.205 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7933 ave 7933 max 7933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 212 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025079 -2225.536 -2225.536 -2190.831 5536.1006 -6142.6856 -5965.908 -2225.536 0 1025100 -2225.5484 -2225.5484 -300.16971 -466.90837 -491.15344 57.552673 -2225.5484 0 1025200 -2225.5497 -2225.5497 -150.18723 -201.6935 45.853215 -294.72142 -2225.5497 0 1025300 -2225.5499 -2225.5499 -4.8314119 -4.3928694 -5.2598408 -4.8415255 -2225.5499 0 1025400 -2225.5499 -2225.5499 5.9101466 18.467253 1.5044038 -2.2412169 -2225.5499 0 1025500 -2225.5499 -2225.5499 -0.45962914 -0.8406127 -0.010655461 -0.52761926 -2225.5499 0 1025600 -2225.5499 -2225.5499 1.4437964 2.126966 0.93528876 1.2691344 -2225.5499 0 1025700 -2225.5499 -2225.5499 -0.13508617 -0.15366114 -0.13086157 -0.12073581 -2225.5499 0 1025751 -2225.5499 -2225.5499 0.0071621458 0.037932541 0.020720088 -0.037166192 -2225.5499 0 Loop time of 2.04008 on 1 procs for 672 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 = -2225.53601812 -2225.5499115 -2225.5499115 Force two-norm initial, final = 9.84627 7.42622e-05 Force max component initial, final = 5.82258 3.59422e-05 Final line search alpha, max atom move = 1 3.59422e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.418 | 1.418 | 1.418 | 0.0 | 69.51 Neigh | 0.40323 | 0.40323 | 0.40323 | 0.0 | 19.77 Comm | 0.068506 | 0.068506 | 0.068506 | 0.0 | 3.36 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.04 Other | | 0.1493 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59814 ave 59814 max 59814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59814 Ave neighs/atom = 515.638 Neighbor list builds = 257 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 : 1025751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025751 -2225.5222 -2225.5222 172.12595 6209.86 -6019.8394 326.35724 -2225.5222 0 1025800 -2225.525 -2225.525 -442.38812 -496.63791 -611.11353 -219.41292 -2225.525 0 1025900 -2225.5251 -2225.5251 5.5104656 3.584706 9.0332317 3.9134592 -2225.5251 0 1026000 -2225.5252 -2225.5252 -7.8187673 7.4720108 -5.8894841 -25.038829 -2225.5252 0 1026100 -2225.5252 -2225.5252 0.68808813 0.39493094 1.1429834 0.52635002 -2225.5252 0 1026200 -2225.5252 -2225.5252 0.0099152829 0.025337022 -0.023700794 0.02810962 -2225.5252 0 1026243 -2225.5252 -2225.5252 -0.080291715 -0.013943193 -0.18411841 -0.042813546 -2225.5252 0 Loop time of 1.90675 on 1 procs for 492 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.52216655 -2225.52516573 -2225.52516573 Force two-norm initial, final = 8.23062 0.000270845 Force max component initial, final = 5.88554 0.000174548 Final line search alpha, max atom move = 1 0.000174548 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3846 | 1.3846 | 1.3846 | 0.0 | 72.62 Neigh | 0.32824 | 0.32824 | 0.32824 | 0.0 | 17.21 Comm | 0.066588 | 0.066588 | 0.066588 | 0.0 | 3.49 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.03 Other | | 0.1266 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 150 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026243 -2224.8824 -2224.8824 3337.2766 6407.5158 -5358.1145 8962.4285 -2224.8824 0 1026300 -2224.9095 -2224.9095 -86.103222 -287.87961 -499.60152 529.17147 -2224.9095 0 1026400 -2224.9102 -2224.9102 -20.232745 -20.123963 -16.758693 -23.815579 -2224.9102 0 1026500 -2224.9103 -2224.9103 -18.798997 -50.054922 13.68962 -20.031689 -2224.9103 0 1026600 -2224.9103 -2224.9103 -7.6408607 2.3376482 -8.0499086 -17.210322 -2224.9103 0 1026700 -2224.9103 -2224.9103 9.1017803 10.368523 19.715344 -2.7785267 -2224.9103 0 1026759 -2224.9103 -2224.9103 -0.034828365 -0.072251358 -0.018999922 -0.013233814 -2224.9103 0 Loop time of 1.85667 on 1 procs for 516 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 = -2224.88242802 -2224.91028722 -2224.91028722 Force two-norm initial, final = 11.9631 9.30623e-05 Force max component initial, final = 8.49443 6.84781e-05 Final line search alpha, max atom move = 1 6.84781e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0071 | 1.0071 | 1.0071 | 0.0 | 54.24 Neigh | 0.62742 | 0.62742 | 0.62742 | 0.0 | 33.79 Comm | 0.088801 | 0.088801 | 0.088801 | 0.0 | 4.78 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.03 Other | | 0.1327 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 297 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026759 -2223.6218 -2223.6218 6670.2108 5938.9387 -4228.6644 18300.358 -2223.6218 0 1026800 -2223.714 -2223.714 -426.81098 -501.65696 -486.66606 -292.10992 -2223.714 0 1026900 -2223.7206 -2223.7206 -28.073463 17.973481 -55.509091 -46.684779 -2223.7206 0 1027000 -2223.7208 -2223.7208 6.283537 4.9469565 4.3151183 9.5885363 -2223.7208 0 1027100 -2223.7209 -2223.7209 -37.241538 -8.8137909 -61.194917 -41.715906 -2223.7209 0 1027200 -2223.7209 -2223.7209 0.93462715 -0.0073582058 1.1364525 1.6747871 -2223.7209 0 1027300 -2223.7209 -2223.7209 2.1600695 3.9481218 3.0378935 -0.50580694 -2223.7209 0 1027400 -2223.7209 -2223.7209 -0.1934263 -0.47007726 0.12280936 -0.23301099 -2223.7209 0 1027500 -2223.7209 -2223.7209 0.047539903 -0.56450881 -0.29416566 1.0012942 -2223.7209 0 1027600 -2223.7209 -2223.7209 4.2524087e-05 -0.00014119924 -1.0384456e-05 0.00027915596 -2223.7209 0 1027696 -2223.7209 -2223.7209 1.2006078e-06 1.4588131e-06 1.9683952e-06 1.7461524e-07 -2223.7209 0 Loop time of 2.81884 on 1 procs for 937 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 = -2223.6218256 -2223.72085467 -2223.72085467 Force two-norm initial, final = 19.5122 3.07229e-09 Force max component initial, final = 17.3478 1.86689e-09 Final line search alpha, max atom move = 1 1.86689e-09 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1684 | 2.1684 | 2.1684 | 0.0 | 76.93 Neigh | 0.31154 | 0.31154 | 0.31154 | 0.0 | 11.05 Comm | 0.12736 | 0.12736 | 0.12736 | 0.0 | 4.52 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.04 Other | | 0.2103 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 239 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027696 -2221.9263 -2221.9263 9417.5367 4844.7362 -2973.0059 26380.88 -2221.9263 0 1027700 -2221.9893 -2221.9893 -21678.062 -34604.646 -35274.915 4845.3733 -2221.9893 0 1027800 -2222.1121 -2222.1121 165.43759 1113.2166 -189.82412 -427.07969 -2222.1121 0 1027900 -2222.1138 -2222.1138 3.3555626 21.303081 52.064496 -63.30089 -2222.1138 0 1028000 -2222.1138 -2222.1138 -11.114305 17.525565 -34.34345 -16.52503 -2222.1138 0 1028100 -2222.1138 -2222.1138 0.60126507 0.55753214 0.718539 0.52772405 -2222.1138 0 1028192 -2222.1138 -2222.1138 -0.09880281 -0.22465298 -0.10737517 0.03561972 -2222.1138 0 Loop time of 1.24497 on 1 procs for 496 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 = -2221.92634136 -2222.11383002 -2222.11383002 Force two-norm initial, final = 26.7921 0.000277959 Force max component initial, final = 25.0162 0.000213144 Final line search alpha, max atom move = 1 0.000213144 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82551 | 0.82551 | 0.82551 | 0.0 | 66.31 Neigh | 0.29134 | 0.29134 | 0.29134 | 0.0 | 23.40 Comm | 0.048379 | 0.048379 | 0.048379 | 0.0 | 3.89 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.04 Other | | 0.07907 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 180 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028192 -2220.052 -2220.052 10798.462 3310.1303 -1892.8287 30978.085 -2220.052 0 1028200 -2220.2257 -2220.2257 -7538.5843 -14216.854 -6398.8693 -2000.0295 -2220.2257 0 1028300 -2220.2978 -2220.2978 357.82456 1447.0037 -493.27978 119.74977 -2220.2978 0 1028400 -2220.3003 -2220.3003 -95.514993 -160.9461 87.940457 -213.53934 -2220.3003 0 1028500 -2220.3004 -2220.3004 -50.438113 -28.122136 -41.807752 -81.384451 -2220.3004 0 1028600 -2220.3004 -2220.3004 -0.016025923 -1.794925 9.7882353 -8.0413881 -2220.3004 0 1028700 -2220.3004 -2220.3004 0.12113507 0.8526614 -0.75189286 0.26263667 -2220.3004 0 1028800 -2220.3004 -2220.3004 0.13373188 0.28406481 0.23814845 -0.12101762 -2220.3004 0 1028900 -2220.3004 -2220.3004 -0.41743951 -1.6080017 0.70296669 -0.34728348 -2220.3004 0 1028944 -2220.3004 -2220.3004 -1.1699449 -1.2650719 -0.70954121 -1.5352216 -2220.3004 0 Loop time of 2.10757 on 1 procs for 752 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 = -2220.05198458 -2220.3004015 -2220.3004015 Force two-norm initial, final = 31.0164 0.00201583 Force max component initial, final = 29.39 0.00145636 Final line search alpha, max atom move = 1 0.00145636 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3226 | 1.3226 | 1.3226 | 0.0 | 62.76 Neigh | 0.51347 | 0.51347 | 0.51347 | 0.0 | 24.36 Comm | 0.099877 | 0.099877 | 0.099877 | 0.0 | 4.74 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.04 Other | | 0.1707 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 260 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028944 -2218.1973 -2218.1973 11074.653 1799.1965 -1099.1038 32523.866 -2218.1973 0 1029000 -2218.4501 -2218.4501 292.51807 609.40923 386.62608 -118.48109 -2218.4501 0 1029100 -2218.4623 -2218.4623 -497.06253 -703.79436 -873.75169 86.358456 -2218.4623 0 1029200 -2218.4627 -2218.4627 10.049671 23.62432 -1.2190582 7.7437513 -2218.4627 0 1029300 -2218.4627 -2218.4627 -2.6346198 2.1444371 5.1760978 -15.224394 -2218.4627 0 1029400 -2218.4627 -2218.4627 1.888908 -4.9867215 0.25221867 10.401227 -2218.4627 0 1029500 -2218.4627 -2218.4627 1.0340676 2.1439208 0.52127653 0.43700537 -2218.4627 0 1029600 -2218.4627 -2218.4627 -0.51418454 -0.99778624 -1.467114 0.92234658 -2218.4627 0 1029700 -2218.4627 -2218.4627 0.075930396 0.14351019 -0.2453466 0.3296276 -2218.4627 0 1029800 -2218.4627 -2218.4627 0.043260066 0.084073844 0.06566237 -0.019956016 -2218.4627 0 1029900 -2218.4627 -2218.4627 0.016432419 -0.002502597 -0.011396986 0.063196841 -2218.4627 0 1030000 -2218.4627 -2218.4627 0.00030878141 0.0048244832 -0.0034474635 -0.00045067551 -2218.4627 0 1030100 -2218.4627 -2218.4627 -8.5706163e-07 1.8205111e-05 1.6540636e-05 -3.7316932e-05 -2218.4627 0 1030200 -2218.4627 -2218.4627 3.3771299e-08 2.4891524e-07 6.2006625e-08 -2.0960797e-07 -2218.4627 0 1030219 -2218.4627 -2218.4627 -6.460382e-07 -1.0995346e-06 -6.5281785e-07 -1.8576214e-07 -2218.4627 0 Loop time of 3.24041 on 1 procs for 1275 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 = -2218.19733751 -2218.46273628 -2218.46273628 Force two-norm initial, final = 32.3813 1.24267e-09 Force max component initial, final = 30.8746 1.04455e-09 Final line search alpha, max atom move = 1 1.04455e-09 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4083 | 2.4083 | 2.4083 | 0.0 | 74.32 Neigh | 0.34139 | 0.34139 | 0.34139 | 0.0 | 10.54 Comm | 0.18051 | 0.18051 | 0.18051 | 0.0 | 5.57 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.0014439 | 0.0014439 | 0.0014439 | 0.0 | 0.04 Other | | 0.3085 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59745 ave 59745 max 59745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59745 Ave neighs/atom = 515.043 Neighbor list builds = 256 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030219 -2216.4731 -2216.4731 10657.52 676.54932 -551.67267 31847.682 -2216.4731 0 1030300 -2216.7191 -2216.7191 411.82571 1084.9915 -221.07484 371.56048 -2216.7191 0 1030400 -2216.722 -2216.722 76.969832 150.00023 21.93801 58.971259 -2216.722 0 1030500 -2216.722 -2216.722 -67.442637 -15.976633 -120.25082 -66.100458 -2216.722 0 1030600 -2216.722 -2216.722 -0.14032953 -0.27246258 -0.50648772 0.3579617 -2216.722 0 1030700 -2216.722 -2216.722 0.32804341 0.31546211 0.2145412 0.45412693 -2216.722 0 1030800 -2216.722 -2216.722 -0.030204579 0.026966537 -0.069079799 -0.048500476 -2216.722 0 1030900 -2216.722 -2216.722 -0.0029335769 -0.0090054921 -0.0001373964 0.00034215772 -2216.722 0 1031000 -2216.722 -2216.722 3.9274355e-05 -1.851981e-05 6.4850447e-05 7.1492428e-05 -2216.722 0 1031094 -2216.722 -2216.722 1.7593497e-07 2.4406576e-07 1.514826e-07 1.3225656e-07 -2216.722 0 Loop time of 2.67022 on 1 procs for 875 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 = -2216.47311941 -2216.7220366 -2216.7220366 Force two-norm initial, final = 31.6264 8.79204e-10 Force max component initial, final = 30.2514 2.32003e-10 Final line search alpha, max atom move = 1 2.32003e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.926 | 1.926 | 1.926 | 0.0 | 72.13 Neigh | 0.43877 | 0.43877 | 0.43877 | 0.0 | 16.43 Comm | 0.1239 | 0.1239 | 0.1239 | 0.0 | 4.64 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.04 Other | | 0.1803 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59761 ave 59761 max 59761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59761 Ave neighs/atom = 515.181 Neighbor list builds = 211 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031094 -2214.9314 -2214.9314 9668.0474 -275.09318 -229.54334 29508.779 -2214.9314 0 1031100 -2215.0749 -2215.0749 -826.01267 -3.0118077 168.49826 -2643.5245 -2215.0749 0 1031200 -2215.1414 -2215.1414 30.668685 274.31902 475.03531 -657.34827 -2215.1414 0 1031300 -2215.144 -2215.144 17.482263 16.943151 46.138878 -10.635241 -2215.144 0 1031400 -2215.144 -2215.144 2.0882882 2.6450906 95.224656 -91.604882 -2215.144 0 1031500 -2215.144 -2215.144 0.29179604 -0.14208684 -0.022477293 1.0399522 -2215.144 0 1031600 -2215.144 -2215.144 -0.15400374 -0.12261786 -0.37395671 0.034563347 -2215.144 0 1031700 -2215.144 -2215.144 0.14169532 0.088832386 0.17044454 0.16580902 -2215.144 0 1031800 -2215.144 -2215.144 0.034974147 0.053117522 0.025182769 0.026622151 -2215.144 0 1031882 -2215.144 -2215.144 2.351486e-06 6.750808e-06 1.0902964e-05 -1.0599314e-05 -2215.144 0 Loop time of 2.19461 on 1 procs for 788 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 = -2214.93139279 -2215.14404096 -2215.14404096 Force two-norm initial, final = 29.2787 1.97498e-08 Force max component initial, final = 28.0472 1.03684e-08 Final line search alpha, max atom move = 1 1.03684e-08 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4049 | 1.4049 | 1.4049 | 0.0 | 64.02 Neigh | 0.4533 | 0.4533 | 0.4533 | 0.0 | 20.66 Comm | 0.091856 | 0.091856 | 0.091856 | 0.0 | 4.19 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.013127 | 0.013127 | 0.013127 | 0.0 | 0.60 Other | | 0.2312 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 239 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031882 -2213.5874 -2213.5874 8576.5003 -726.38353 -53.417153 26509.302 -2213.5874 0 1031900 -2213.7343 -2213.7343 -4182.0631 -5680.3961 -5714.5246 -1151.2686 -2213.7343 0 1032000 -2213.7575 -2213.7575 609.20822 382.91153 813.43798 631.27513 -2213.7575 0 1032100 -2213.7581 -2213.7581 107.884 215.1476 83.966172 24.538227 -2213.7581 0 1032200 -2213.7581 -2213.7581 -32.772819 -52.906337 -19.797803 -25.614317 -2213.7581 0 1032300 -2213.7581 -2213.7581 -1.7177342 -0.23519928 -9.529447 4.6114438 -2213.7581 0 1032400 -2213.7581 -2213.7581 -0.092659074 0.75875521 -1.177868 0.14113556 -2213.7581 0 1032500 -2213.7581 -2213.7581 -0.32132685 -0.41138262 0.24551692 -0.79811485 -2213.7581 0 1032600 -2213.7581 -2213.7581 0.0025955293 -0.027186577 -0.02512974 0.060102905 -2213.7581 0 1032700 -2213.7581 -2213.7581 0.027508691 -0.055399224 0.087961575 0.049963721 -2213.7581 0 1032777 -2213.7581 -2213.7581 0.010483441 0.038220061 0.026345921 -0.033115659 -2213.7581 0 Loop time of 2.57184 on 1 procs for 895 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 = -2213.58737312 -2213.75808213 -2213.75808213 Force two-norm initial, final = 26.2877 5.5815e-05 Force max component initial, final = 25.2113 3.63713e-05 Final line search alpha, max atom move = 1 3.63713e-05 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7936 | 1.7936 | 1.7936 | 0.0 | 69.74 Neigh | 0.36353 | 0.36353 | 0.36353 | 0.0 | 14.13 Comm | 0.13976 | 0.13976 | 0.13976 | 0.0 | 5.43 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.04 Other | | 0.2737 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59769 ave 59769 max 59769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59769 Ave neighs/atom = 515.25 Neighbor list builds = 241 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 : 1032777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032777 -2213.9224 -2213.9224 -946.11936 -242.55746 296.00279 -2891.8034 -2213.9224 0 1032800 -2213.9245 -2213.9245 74.232254 -341.47847 287.67563 276.4996 -2213.9245 0 1032900 -2213.9247 -2213.9247 -35.149556 -41.840227 -33.399702 -30.208739 -2213.9247 0 1033000 -2213.9247 -2213.9247 -1.5680189 -2.3266023 -7.0723066 4.6948523 -2213.9247 0 1033100 -2213.9247 -2213.9247 -0.35382456 0.31766668 -0.76598209 -0.61315828 -2213.9247 0 1033200 -2213.9247 -2213.9247 0.23803298 -0.63261463 0.86595624 0.48075734 -2213.9247 0 1033300 -2213.9247 -2213.9247 0.0037463215 0.019866334 0.029743521 -0.038370891 -2213.9247 0 1033400 -2213.9247 -2213.9247 0.0010306216 0.0054500749 0.0039059159 -0.0062641259 -2213.9247 0 1033500 -2213.9247 -2213.9247 -0.00038343413 -0.00055017522 -0.00056396362 -3.6163533e-05 -2213.9247 0 1033511 -2213.9247 -2213.9247 -3.4496015e-05 -4.7342225e-05 8.0645779e-05 -0.0001367916 -2213.9247 0 Loop time of 2.55029 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 = -2213.92238875 -2213.92474699 -2213.92474699 Force two-norm initial, final = 2.88776 7.30463e-07 Force max component initial, final = 2.75171 1.55701e-07 Final line search alpha, max atom move = 1 1.55701e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9794 | 1.9794 | 1.9794 | 0.0 | 77.61 Neigh | 0.24629 | 0.24629 | 0.24629 | 0.0 | 9.66 Comm | 0.12563 | 0.12563 | 0.12563 | 0.0 | 4.93 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.03 Other | | 0.1979 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 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 : 1033511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033511 -2212.6057 -2212.6057 7374.491 -1043.3137 94.521564 23072.265 -2212.6057 0 1033600 -2212.7343 -2212.7343 -267.47515 -498.75182 -217.42374 -86.249891 -2212.7343 0 1033700 -2212.7355 -2212.7355 -65.804295 -132.61363 76.637258 -141.43652 -2212.7355 0 1033800 -2212.7355 -2212.7355 -3.4643436 -6.637222 -1.079339 -2.6764697 -2212.7355 0 1033900 -2212.7355 -2212.7355 -0.29666555 -0.49418696 -0.88888689 0.4930772 -2212.7355 0 1034000 -2212.7355 -2212.7355 -0.058446296 -0.20665395 0.066070317 -0.03475526 -2212.7355 0 1034100 -2212.7355 -2212.7355 -0.03955845 -0.016129982 -0.14470355 0.042158186 -2212.7355 0 1034107 -2212.7355 -2212.7355 0.035399625 0.075565385 0.0063834549 0.024250036 -2212.7355 0 Loop time of 1.22255 on 1 procs for 596 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 = -2212.60571455 -2212.73550975 -2212.73550975 Force two-norm initial, final = 22.8776 7.99085e-05 Force max component initial, final = 21.9531 7.19392e-05 Final line search alpha, max atom move = 1 7.19392e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84914 | 0.84914 | 0.84914 | 0.0 | 69.46 Neigh | 0.19913 | 0.19913 | 0.19913 | 0.0 | 16.29 Comm | 0.055244 | 0.055244 | 0.055244 | 0.0 | 4.52 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.05 Other | | 0.1182 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59721 ave 59721 max 59721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59721 Ave neighs/atom = 514.836 Neighbor list builds = 168 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034107 -2211.6452 -2211.6452 6095.7342 -1225.5674 97.916688 19414.853 -2211.6452 0 1034200 -2211.7376 -2211.7376 -5.7714704 147.12659 -105.28692 -59.154085 -2211.7376 0 1034300 -2211.7386 -2211.7386 -16.443916 -20.24222 -37.917046 8.8275187 -2211.7386 0 1034400 -2211.7386 -2211.7386 2.1278434 14.218683 -6.9977683 -0.83738455 -2211.7386 0 1034500 -2211.7386 -2211.7386 0.17716824 1.5087746 1.0923274 -2.0695973 -2211.7386 0 1034600 -2211.7386 -2211.7386 -0.26280013 -0.09149991 -0.2109605 -0.48593997 -2211.7386 0 1034700 -2211.7386 -2211.7386 -0.42016948 -0.36115554 0.014839279 -0.91419219 -2211.7386 0 1034800 -2211.7386 -2211.7386 -0.2864455 -0.22626419 -0.46230178 -0.17077051 -2211.7386 0 1034900 -2211.7386 -2211.7386 0.017561113 -0.0088358572 0.066885565 -0.0053663687 -2211.7386 0 1035000 -2211.7386 -2211.7386 7.5507879e-05 8.1913241e-05 0.00033274629 -0.00018813589 -2211.7386 0 1035006 -2211.7386 -2211.7386 0.00079940666 6.3868348e-05 0.0013249087 0.001009443 -2211.7386 0 Loop time of 2.95882 on 1 procs for 899 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.64518243 -2211.73859086 -2211.73859086 Force two-norm initial, final = 19.2681 1.5902e-06 Force max component initial, final = 18.4821 1.26173e-06 Final line search alpha, max atom move = 1 1.26173e-06 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2386 | 2.2386 | 2.2386 | 0.0 | 75.66 Neigh | 0.36515 | 0.36515 | 0.36515 | 0.0 | 12.34 Comm | 0.095939 | 0.095939 | 0.095939 | 0.0 | 3.24 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.03 Other | | 0.258 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 167 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035006 -2210.8623 -2210.8623 4937.3515 -1202.7622 109.20155 15905.615 -2210.8623 0 1035100 -2210.9251 -2210.9251 0.027301387 255.40582 34.142363 -289.46627 -2210.9251 0 1035200 -2210.9257 -2210.9257 -23.61458 38.36093 -90.049222 -19.155449 -2210.9257 0 1035300 -2210.9258 -2210.9258 42.557941 8.3303676 48.73728 70.606176 -2210.9258 0 1035400 -2210.9258 -2210.9258 -1.0281072 1.4290751 -6.8027341 2.2893373 -2210.9258 0 1035500 -2210.9258 -2210.9258 -0.09484369 -0.56675466 0.21686169 0.065361902 -2210.9258 0 1035501 -2210.9258 -2210.9258 -0.0055130663 0.055151505 -0.12673762 0.055046914 -2210.9258 0 Loop time of 2.02698 on 1 procs for 495 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 = -2210.86228192 -2210.92578259 -2210.92578259 Force two-norm initial, final = 15.794 0.000277867 Force max component initial, final = 15.1478 0.000120737 Final line search alpha, max atom move = 1 0.000120737 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2208 | 1.2208 | 1.2208 | 0.0 | 60.23 Neigh | 0.53384 | 0.53384 | 0.53384 | 0.0 | 26.34 Comm | 0.058429 | 0.058429 | 0.058429 | 0.0 | 2.88 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.03 Other | | 0.2132 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 254 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035501 -2210.2488 -2210.2488 3833.619 -1056.5312 90.898833 12466.489 -2210.2488 0 1035600 -2210.2883 -2210.2883 8.4290881 336.92436 52.90236 -364.53946 -2210.2883 0 1035700 -2210.2885 -2210.2885 -7.6342047 59.316004 -83.629183 1.4105646 -2210.2885 0 1035800 -2210.2885 -2210.2885 -2.5967697 -6.2849829 -2.3565931 0.85126693 -2210.2885 0 1035900 -2210.2885 -2210.2885 1.1769269 0.72925476 1.5950467 1.2064792 -2210.2885 0 1036000 -2210.2885 -2210.2885 -0.11945082 0.014745716 -0.0078928466 -0.36520532 -2210.2885 0 1036100 -2210.2885 -2210.2885 0.068215784 -0.032119508 0.099570834 0.13719603 -2210.2885 0 1036200 -2210.2885 -2210.2885 0.026328572 0.0073981135 -0.025458729 0.09704633 -2210.2885 0 1036300 -2210.2885 -2210.2885 -0.00039039761 -0.0026408141 -0.0011359525 0.0026055738 -2210.2885 0 1036400 -2210.2885 -2210.2885 0.00057003295 0.00021868176 0.00053323637 0.00095818071 -2210.2885 0 1036500 -2210.2885 -2210.2885 3.8121566e-05 4.4932482e-05 2.9300846e-05 4.0131371e-05 -2210.2885 0 1036550 -2210.2885 -2210.2885 -5.6020135e-07 -1.7787498e-06 -2.4634701e-06 2.5616158e-06 -2210.2885 0 Loop time of 3.59815 on 1 procs for 1049 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.24875728 -2210.2885155 -2210.2885155 Force two-norm initial, final = 12.3873 3.83813e-09 Force max component initial, final = 11.8767 2.44044e-09 Final line search alpha, max atom move = 1 2.44044e-09 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6361 | 2.6361 | 2.6361 | 0.0 | 73.26 Neigh | 0.43523 | 0.43523 | 0.43523 | 0.0 | 12.10 Comm | 0.14934 | 0.14934 | 0.14934 | 0.0 | 4.15 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 0.03 Other | | 0.376 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59635 ave 59635 max 59635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59635 Ave neighs/atom = 514.095 Neighbor list builds = 200 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036550 -2209.7955 -2209.7955 2826.738 -811.91715 71.906784 9220.2244 -2209.7955 0 1036600 -2209.8165 -2209.8165 55.075026 -88.49727 26.498984 227.22336 -2209.8165 0 1036700 -2209.8176 -2209.8176 0.75286118 -0.54543463 -38.436029 41.240047 -2209.8176 0 1036800 -2209.8176 -2209.8176 2.5379416 3.7544777 1.5648481 2.2944989 -2209.8176 0 1036900 -2209.8176 -2209.8176 2.5948528 2.4299407 -0.42547371 5.7800913 -2209.8176 0 1037000 -2209.8176 -2209.8176 0.28324078 -2.8806179 0.18055554 3.5497847 -2209.8176 0 1037100 -2209.8176 -2209.8176 0.15315067 0.15692678 -0.4666639 0.76918913 -2209.8176 0 1037187 -2209.8176 -2209.8176 -0.40481879 -0.29305514 -0.52565136 -0.39574988 -2209.8176 0 Loop time of 2.20299 on 1 procs for 637 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 = -2209.79550954 -2209.81757111 -2209.81757111 Force two-norm initial, final = 9.16168 0.000767285 Force max component initial, final = 8.78649 0.00050102 Final line search alpha, max atom move = 1 0.00050102 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6066 | 1.6066 | 1.6066 | 0.0 | 72.93 Neigh | 0.35383 | 0.35383 | 0.35383 | 0.0 | 16.06 Comm | 0.046453 | 0.046453 | 0.046453 | 0.0 | 2.11 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.03 Other | | 0.1952 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 198 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037187 -2209.4969 -2209.4969 1822.0392 -630.5778 77.487875 6019.2077 -2209.4969 0 1037200 -2209.5047 -2209.5047 299.56441 276.53602 32.320323 589.83688 -2209.5047 0 1037300 -2209.5066 -2209.5066 -1.5354221 -9.5799035 -8.1854518 13.159089 -2209.5066 0 1037400 -2209.5066 -2209.5066 1.6212043 26.268793 -42.998198 21.593018 -2209.5066 0 1037500 -2209.5066 -2209.5066 -0.52906302 0.093512768 -0.069501533 -1.6112003 -2209.5066 0 1037554 -2209.5066 -2209.5066 0.23258537 1.3105539 -0.16301258 -0.44978523 -2209.5066 0 Loop time of 1.23726 on 1 procs for 367 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 = -2209.49691506 -2209.50664781 -2209.50664781 Force two-norm initial, final = 5.99416 0.00153928 Force max component initial, final = 5.73728 0.00124936 Final line search alpha, max atom move = 1 0.00124936 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80409 | 0.80409 | 0.80409 | 0.0 | 64.99 Neigh | 0.28897 | 0.28897 | 0.28897 | 0.0 | 23.36 Comm | 0.047937 | 0.047937 | 0.047937 | 0.0 | 3.87 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.03 Other | | 0.09575 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59652 ave 59652 max 59652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59652 Ave neighs/atom = 514.241 Neighbor list builds = 170 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037554 -2209.3484 -2209.3484 965.71489 -176.10596 22.795746 3050.4549 -2209.3484 0 1037600 -2209.3509 -2209.3509 98.790887 74.993272 101.25936 120.12003 -2209.3509 0 1037700 -2209.351 -2209.351 -1.0023858 9.6083708 -7.6065672 -5.0089608 -2209.351 0 1037800 -2209.351 -2209.351 -42.983847 -74.430671 -1.2460108 -53.274859 -2209.351 0 1037900 -2209.3511 -2209.3511 4.1162418 7.755496 1.4813098 3.1119197 -2209.3511 0 1038000 -2209.3511 -2209.3511 -0.027620566 -0.21711819 0.015782832 0.11847366 -2209.3511 0 1038100 -2209.3511 -2209.3511 0.028883123 0.061252829 -0.03452019 0.059916729 -2209.3511 0 1038127 -2209.3511 -2209.3511 -0.024307293 -0.027627769 -0.0074725438 -0.037821568 -2209.3511 0 Loop time of 1.75525 on 1 procs for 573 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 = -2209.3484124 -2209.35105215 -2209.35105215 Force two-norm initial, final = 3.02905 6.0382e-05 Force max component initial, final = 2.90798 3.60553e-05 Final line search alpha, max atom move = 1 3.60553e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3084 | 1.3084 | 1.3084 | 0.0 | 74.54 Neigh | 0.28073 | 0.28073 | 0.28073 | 0.0 | 15.99 Comm | 0.041382 | 0.041382 | 0.041382 | 0.0 | 2.36 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.04 Other | | 0.1239 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 178 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038127 -2209.3483 -2209.3483 46.738634 37.599502 24.900544 77.715856 -2209.3483 0 1038200 -2209.3485 -2209.3485 -4.0689758 -2.0545891 -3.6800412 -6.4722972 -2209.3485 0 1038300 -2209.3485 -2209.3485 7.2203895 5.683927 8.8318586 7.1453829 -2209.3485 0 1038400 -2209.3485 -2209.3485 2.2588999 5.8260909 1.1318178 -0.18120892 -2209.3485 0 1038500 -2209.3485 -2209.3485 -0.36233973 -1.1624009 -0.69911498 0.77449668 -2209.3485 0 1038600 -2209.3485 -2209.3485 -0.45312123 -0.78815491 -0.098382997 -0.47282579 -2209.3485 0 1038631 -2209.3485 -2209.3485 0.19222755 0.31262436 0.16830259 0.095755708 -2209.3485 0 Loop time of 1.68361 on 1 procs for 504 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.3483023 -2209.34847281 -2209.34847281 Force two-norm initial, final = 0.231051 0.000424096 Force max component initial, final = 0.0821009 0.000298046 Final line search alpha, max atom move = 1 0.000298046 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2042 | 1.2042 | 1.2042 | 0.0 | 71.52 Neigh | 0.25452 | 0.25452 | 0.25452 | 0.0 | 15.12 Comm | 0.047004 | 0.047004 | 0.047004 | 0.0 | 2.79 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.03 Other | | 0.1772 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 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 : 1038631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038631 -2209.4958 -2209.4958 -865.10954 244.6283 -36.613072 -2803.3439 -2209.4958 0 1038700 -2209.4981 -2209.4981 -90.84608 -86.754064 48.926812 -234.71099 -2209.4981 0 1038800 -2209.4982 -2209.4982 21.327398 5.7108827 17.080702 41.190609 -2209.4982 0 1038900 -2209.4982 -2209.4982 -1.8709612 -0.65652344 3.7980451 -8.7544052 -2209.4982 0 1039000 -2209.4982 -2209.4982 1.623781 1.2893987 1.6638178 1.9181264 -2209.4982 0 1039100 -2209.4982 -2209.4982 -0.01175661 -0.0034555456 -0.036394398 0.0045801143 -2209.4982 0 1039147 -2209.4982 -2209.4982 0.042259973 0.060614148 0.058329837 0.0078359341 -2209.4982 0 Loop time of 1.81006 on 1 procs for 516 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 = -2209.49580654 -2209.49816242 -2209.49816242 Force two-norm initial, final = 2.792 8.54428e-05 Force max component initial, final = 2.67262 5.77834e-05 Final line search alpha, max atom move = 1 5.77834e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2941 | 1.2941 | 1.2941 | 0.0 | 71.50 Neigh | 0.21159 | 0.21159 | 0.21159 | 0.0 | 11.69 Comm | 0.11016 | 0.11016 | 0.11016 | 0.0 | 6.09 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.03 Other | | 0.1934 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59632 ave 59632 max 59632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59632 Ave neighs/atom = 514.069 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 : 1039147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039147 -2209.7931 -2209.7931 -1705.6298 514.72707 -49.255976 -5582.3606 -2209.7931 0 1039200 -2209.8018 -2209.8018 -166.79553 -110.34588 -113.79429 -276.24642 -2209.8018 0 1039300 -2209.8021 -2209.8021 -8.0723929 -10.76346 -6.3088512 -7.1448679 -2209.8021 0 1039400 -2209.8021 -2209.8021 -1.4126899 -3.750881 1.2075395 -1.694728 -2209.8021 0 1039500 -2209.8021 -2209.8021 -3.4932852 -8.6879719 9.345939 -11.137823 -2209.8021 0 1039600 -2209.8021 -2209.8021 -0.15666988 0.14110244 -0.22132086 -0.38979122 -2209.8021 0 1039700 -2209.8021 -2209.8021 0.0020519107 0.0096314768 0.0013002378 -0.0047759825 -2209.8021 0 1039800 -2209.8021 -2209.8021 -0.000368599 -0.00039105802 0.00035164124 -0.0010663802 -2209.8021 0 1039900 -2209.8021 -2209.8021 -3.7087505e-06 -3.6230091e-06 -3.5846144e-06 -3.918628e-06 -2209.8021 0 1039924 -2209.8021 -2209.8021 5.9391504e-07 -2.1063946e-07 5.2168634e-07 1.4706982e-06 -2209.8021 0 Loop time of 2.59852 on 1 procs for 777 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.79309846 -2209.80210917 -2209.80210917 Force two-norm initial, final = 5.55128 1.56362e-09 Force max component initial, final = 5.32169 1.40202e-09 Final line search alpha, max atom move = 1 1.40202e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9921 | 1.9921 | 1.9921 | 0.0 | 76.66 Neigh | 0.31199 | 0.31199 | 0.31199 | 0.0 | 12.01 Comm | 0.066297 | 0.066297 | 0.066297 | 0.0 | 2.55 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.03 Other | | 0.2271 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59612 ave 59612 max 59612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59612 Ave neighs/atom = 513.897 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 : 1039924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039924 -2210.2451 -2210.2451 -2578.2108 701.28446 -87.826605 -8348.0903 -2210.2451 0 1040000 -2210.2648 -2210.2648 -75.7301 -283.69941 186.68229 -130.17317 -2210.2648 0 1040100 -2210.2653 -2210.2653 -41.826964 40.639166 -16.955641 -149.16441 -2210.2653 0 1040200 -2210.2653 -2210.2653 -12.018893 -17.670589 -12.783504 -5.6025847 -2210.2653 0 1040300 -2210.2653 -2210.2653 -11.072528 -13.085185 -8.6696567 -11.462742 -2210.2653 0 1040400 -2210.2653 -2210.2653 -0.058452527 0.0092396729 -0.13389186 -0.050705394 -2210.2653 0 1040500 -2210.2653 -2210.2653 0.013165836 0.011492285 0.023803208 0.0042020151 -2210.2653 0 1040552 -2210.2653 -2210.2653 0.0076490605 0.0013986741 -0.0028195571 0.024368064 -2210.2653 0 Loop time of 2.31336 on 1 procs for 628 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.2450915 -2210.26533389 -2210.26533389 Force two-norm initial, final = 8.29243 3.053e-05 Force max component initial, final = 7.95717 2.32268e-05 Final line search alpha, max atom move = 1 2.32268e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5563 | 1.5563 | 1.5563 | 0.0 | 67.28 Neigh | 0.40315 | 0.40315 | 0.40315 | 0.0 | 17.43 Comm | 0.11863 | 0.11863 | 0.11863 | 0.0 | 5.13 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.03 Other | | 0.2344 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59600 ave 59600 max 59600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59600 Ave neighs/atom = 513.793 Neighbor list builds = 198 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040552 -2210.8583 -2210.8583 -3469.5876 841.44782 -135.59708 -11114.614 -2210.8583 0 1040600 -2210.8929 -2210.8929 -83.753048 -682.59356 -861.13681 1292.4712 -2210.8929 0 1040700 -2210.8945 -2210.8945 12.055027 1.1876827 24.699325 10.278073 -2210.8945 0 1040800 -2210.8946 -2210.8946 -52.765383 -61.141362 -42.726921 -54.427866 -2210.8946 0 1040900 -2210.8946 -2210.8946 1.0812875 0.55366407 -0.53684313 3.2270415 -2210.8946 0 1041000 -2210.8946 -2210.8946 -1.5002737 -5.6464814 -0.25205608 1.3977163 -2210.8946 0 1041100 -2210.8946 -2210.8946 0.0022440624 -0.00070154197 -0.0044158631 0.011849592 -2210.8946 0 1041163 -2210.8946 -2210.8946 -0.0034791277 -0.003322835 -0.0046653383 -0.0024492099 -2210.8946 0 Loop time of 2.22759 on 1 procs for 611 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.85826899 -2210.89457277 -2210.89457277 Force two-norm initial, final = 11.0307 8.56737e-06 Force max component initial, final = 10.5919 4.44482e-06 Final line search alpha, max atom move = 1 4.44482e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5731 | 1.5731 | 1.5731 | 0.0 | 70.62 Neigh | 0.46166 | 0.46166 | 0.46166 | 0.0 | 20.72 Comm | 0.060371 | 0.060371 | 0.060371 | 0.0 | 2.71 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.03 Other | | 0.1316 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59606 ave 59606 max 59606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59606 Ave neighs/atom = 513.845 Neighbor list builds = 216 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041163 -2211.6415 -2211.6415 -4290.9948 982.34744 -109.87803 -13745.454 -2211.6415 0 1041200 -2211.6944 -2211.6944 3.6263471 -184.58999 390.71877 -195.24973 -2211.6944 0 1041300 -2211.6983 -2211.6983 23.34173 147.63883 51.690224 -129.30386 -2211.6983 0 1041400 -2211.6984 -2211.6984 -25.706169 -64.581403 -65.682583 53.145479 -2211.6984 0 1041500 -2211.6984 -2211.6984 11.279765 14.496528 0.38871531 18.954051 -2211.6984 0 1041600 -2211.6984 -2211.6984 0.33574999 0.96541541 -0.047637258 0.089471801 -2211.6984 0 1041700 -2211.6984 -2211.6984 -0.10354126 -0.24619408 -0.036164206 -0.028265483 -2211.6984 0 1041800 -2211.6984 -2211.6984 0.090362291 0.12244429 0.026004275 0.12263831 -2211.6984 0 1041873 -2211.6984 -2211.6984 0.057931248 0.02411099 0.089353766 0.060328988 -2211.6984 0 Loop time of 2.69153 on 1 procs for 710 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.641501 -2211.69840644 -2211.69840644 Force two-norm initial, final = 13.6427 0.000105405 Force max component initial, final = 13.0953 8.51012e-05 Final line search alpha, max atom move = 1 8.51012e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7166 | 1.7166 | 1.7166 | 0.0 | 63.78 Neigh | 0.64623 | 0.64623 | 0.64623 | 0.0 | 24.01 Comm | 0.091275 | 0.091275 | 0.091275 | 0.0 | 3.39 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.03 Other | | 0.2364 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59635 ave 59635 max 59635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59635 Ave neighs/atom = 514.095 Neighbor list builds = 256 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041873 -2212.6033 -2212.6033 -5199.4309 953.65121 -126.80684 -16425.137 -2212.6033 0 1041900 -2212.6771 -2212.6771 -1082.3563 -2634.2417 303.46178 -916.28905 -2212.6771 0 1042000 -2212.6857 -2212.6857 203.78338 139.78149 64.736968 406.8317 -2212.6857 0 1042100 -2212.6859 -2212.6859 23.401158 21.970807 21.426257 26.806408 -2212.6859 0 1042200 -2212.6859 -2212.6859 -3.0524623 -0.0066972421 -4.8647885 -4.2859011 -2212.6859 0 1042300 -2212.6859 -2212.6859 1.0664377 1.2226138 0.62154147 1.3551579 -2212.6859 0 1042400 -2212.6859 -2212.6859 -0.93743232 -1.372374 -0.94256122 -0.4973617 -2212.6859 0 1042500 -2212.6859 -2212.6859 -0.38965987 -0.55397364 -0.31804025 -0.29696571 -2212.6859 0 1042600 -2212.6859 -2212.6859 0.74733199 1.1687437 -0.16474751 1.2379997 -2212.6859 0 1042700 -2212.6859 -2212.6859 0.0094340412 0.2572417 -0.38100362 0.15206403 -2212.6859 0 1042800 -2212.6859 -2212.6859 0.00065317708 0.024909733 -0.027684801 0.0047345995 -2212.6859 0 1042900 -2212.6859 -2212.6859 0.0035073017 0.12529748 0.10273097 -0.21750654 -2212.6859 0 1042937 -2212.6859 -2212.6859 0.0011550666 -0.00013557879 0.0014735482 0.0021272302 -2212.6859 0 Loop time of 3.66367 on 1 procs for 1064 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.6033276 -2212.68592583 -2212.68592583 Force two-norm initial, final = 16.2892 1.30579e-05 Force max component initial, final = 15.6428 2.52283e-06 Final line search alpha, max atom move = 1 2.52283e-06 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6959 | 2.6959 | 2.6959 | 0.0 | 73.58 Neigh | 0.54563 | 0.54563 | 0.54563 | 0.0 | 14.89 Comm | 0.12186 | 0.12186 | 0.12186 | 0.0 | 3.33 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.01 Modify | 0.0011876 | 0.0011876 | 0.0011876 | 0.0 | 0.03 Other | | 0.2988 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 206 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042937 -2213.7524 -2213.7524 -6036.1477 896.72049 -68.406346 -18936.757 -2213.7524 0 1043000 -2213.8613 -2213.8613 -239.80836 98.477492 357.41138 -1175.314 -2213.8613 0 1043100 -2213.8646 -2213.8646 -130.51833 -52.545822 -193.92745 -145.0817 -2213.8646 0 1043200 -2213.8647 -2213.8647 -16.765255 -34.505437 -40.974808 25.18448 -2213.8647 0 1043300 -2213.8648 -2213.8648 -3.0735564 1.5254632 -4.1474231 -6.5987093 -2213.8648 0 1043400 -2213.8648 -2213.8648 -4.697123 -14.324334 6.4987162 -6.2657513 -2213.8648 0 1043500 -2213.8648 -2213.8648 -0.439248 -0.97050988 -0.32030785 -0.026926277 -2213.8648 0 1043548 -2213.8648 -2213.8648 -0.14938081 -0.31593101 -0.31999175 0.18778032 -2213.8648 0 Loop time of 2.39437 on 1 procs for 611 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.75237066 -2213.8647542 -2213.8647542 Force two-norm initial, final = 18.7769 0.000683549 Force max component initial, final = 18.0273 0.000304492 Final line search alpha, max atom move = 1 0.000304492 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5632 | 1.5632 | 1.5632 | 0.0 | 65.29 Neigh | 0.58696 | 0.58696 | 0.58696 | 0.0 | 24.51 Comm | 0.11729 | 0.11729 | 0.11729 | 0.0 | 4.90 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.03 Other | | 0.1261 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 260 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043548 -2215.0933 -2215.0933 -6891.6895 635.09032 -19.785974 -21290.373 -2215.0933 0 1043600 -2215.2323 -2215.2323 -1556.7713 -614.23325 132.57236 -4188.653 -2215.2323 0 1043700 -2215.2384 -2215.2384 -128.76118 -21.191127 -148.82277 -216.26964 -2215.2384 0 1043800 -2215.2385 -2215.2385 74.419228 54.20558 36.238959 132.81314 -2215.2385 0 1043900 -2215.2385 -2215.2385 1.0873897 1.0234238 -2.5336827 4.7724278 -2215.2385 0 1044000 -2215.2385 -2215.2385 -0.6395551 0.89326727 -2.1869665 -0.62496608 -2215.2385 0 1044100 -2215.2385 -2215.2385 -0.93712525 -1.4604866 -1.0021314 -0.34875775 -2215.2385 0 1044145 -2215.2385 -2215.2385 0.071601218 0.023934915 0.11662593 0.074242813 -2215.2385 0 Loop time of 2.32789 on 1 procs for 597 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.09325971 -2215.23849311 -2215.23849311 Force two-norm initial, final = 21.1057 0.000166594 Force max component initial, final = 20.2581 0.000110918 Final line search alpha, max atom move = 1 0.000110918 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6391 | 1.6391 | 1.6391 | 0.0 | 70.41 Neigh | 0.46864 | 0.46864 | 0.46864 | 0.0 | 20.13 Comm | 0.088314 | 0.088314 | 0.088314 | 0.0 | 3.79 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.03 Other | | 0.131 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 224 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044145 -2216.6194 -2216.6194 -7665.5822 201.60792 136.96044 -23335.315 -2216.6194 0 1044200 -2216.7905 -2216.7905 330.27162 -458.41238 821.28849 627.93876 -2216.7905 0 1044300 -2216.7968 -2216.7968 -515.18624 72.29943 -1213.652 -404.20614 -2216.7968 0 1044400 -2216.7974 -2216.7974 -36.919577 -48.76109 -57.244309 -4.7533316 -2216.7974 0 1044500 -2216.7975 -2216.7975 -27.115069 -27.757159 -37.598014 -15.990034 -2216.7975 0 1044600 -2216.7975 -2216.7975 -5.1174931 -3.7720152 -4.2710866 -7.3093774 -2216.7975 0 1044700 -2216.7975 -2216.7975 -2.0934322 -0.040402527 -2.6328494 -3.6070447 -2216.7975 0 1044800 -2216.7975 -2216.7975 -0.031324518 -0.0045832446 -0.045431979 -0.043958329 -2216.7975 0 1044900 -2216.7975 -2216.7975 -0.0091737389 -0.035564137 0.011257611 -0.0032146905 -2216.7975 0 1045000 -2216.7975 -2216.7975 0.013384906 -0.0037347065 0.016856891 0.027032533 -2216.7975 0 1045100 -2216.7975 -2216.7975 0.023021015 0.019596832 0.043778177 0.0056880366 -2216.7975 0 1045200 -2216.7975 -2216.7975 -0.0032311576 -0.0095182662 0.012457148 -0.012632355 -2216.7975 0 1045300 -2216.7975 -2216.7975 0.0021630916 -0.0037536847 0.0056561726 0.0045867868 -2216.7975 0 1045400 -2216.7975 -2216.7975 0.00052185763 4.0814226e-05 -0.00028838327 0.0018131419 -2216.7975 0 1045500 -2216.7975 -2216.7975 -2.0109621e-05 -1.7156904e-05 -1.6727949e-05 -2.6444011e-05 -2216.7975 0 1045507 -2216.7975 -2216.7975 3.4306651e-06 3.6862968e-06 2.8920671e-06 3.7136314e-06 -2216.7975 0 Loop time of 4.80031 on 1 procs for 1362 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.61939608 -2216.79747547 -2216.79747547 Force two-norm initial, final = 23.1328 5.92287e-09 Force max component initial, final = 22.1918 3.53178e-09 Final line search alpha, max atom move = 1 3.53178e-09 Iterations, force evaluations = 1362 2724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.616 | 3.616 | 3.616 | 0.0 | 75.33 Neigh | 0.58988 | 0.58988 | 0.58988 | 0.0 | 12.29 Comm | 0.22636 | 0.22636 | 0.22636 | 0.0 | 4.72 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.01 Modify | 0.0014758 | 0.0014758 | 0.0014758 | 0.0 | 0.03 Other | | 0.3663 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7910 ave 7910 max 7910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 298 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045507 -2218.3042 -2218.3042 -8260.6573 -409.15831 349.92593 -24722.739 -2218.3042 0 1045600 -2218.5071 -2218.5071 -562.59011 -1679.3976 667.02099 -675.3937 -2218.5071 0 1045700 -2218.5087 -2218.5087 8.6258754 10.597197 11.158792 4.1216378 -2218.5087 0 1045800 -2218.5087 -2218.5087 -53.098607 -9.8699249 -54.119538 -95.306358 -2218.5087 0 1045900 -2218.5088 -2218.5088 -3.3945241 -8.5148654 5.985591 -7.6542979 -2218.5088 0 1046000 -2218.5088 -2218.5088 0.96270825 0.75221186 1.2927108 0.84320212 -2218.5088 0 1046100 -2218.5088 -2218.5088 0.34623617 0.28968193 0.37385624 0.37517032 -2218.5088 0 1046200 -2218.5088 -2218.5088 0.66149272 0.51834417 0.78788665 0.67824735 -2218.5088 0 1046300 -2218.5088 -2218.5088 -0.0038944095 0.0026598803 -0.040940766 0.026597657 -2218.5088 0 1046390 -2218.5088 -2218.5088 -0.00028031704 6.7554062e-05 -0.00041263926 -0.00049586592 -2218.5088 0 Loop time of 3.19735 on 1 procs for 883 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.30420954 -2218.50876469 -2218.50876469 Force two-norm initial, final = 24.5276 7.95036e-07 Force max component initial, final = 23.4975 4.71316e-07 Final line search alpha, max atom move = 1 4.71316e-07 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2421 | 2.2421 | 2.2421 | 0.0 | 70.12 Neigh | 0.48222 | 0.48222 | 0.48222 | 0.0 | 15.08 Comm | 0.14681 | 0.14681 | 0.14681 | 0.0 | 4.59 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.03 Other | | 0.325 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7919 ave 7919 max 7919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59854 ave 59854 max 59854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59854 Ave neighs/atom = 515.983 Neighbor list builds = 240 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046390 -2220.085 -2220.085 -8545.3163 -1278.2843 729.50458 -25087.169 -2220.085 0 1046400 -2220.2531 -2220.2531 3241.6347 3334.8478 -2437.0531 8827.1093 -2220.2531 0 1046500 -2220.2977 -2220.2977 -152.33279 141.80229 -190.88134 -407.91931 -2220.2977 0 1046600 -2220.2997 -2220.2997 -68.005729 -100.41201 -47.521579 -56.083599 -2220.2997 0 1046700 -2220.2997 -2220.2997 -41.949466 -94.219653 29.95578 -61.584524 -2220.2997 0 1046800 -2220.2998 -2220.2998 -4.234276 -4.6776792 -5.5826533 -2.4424956 -2220.2998 0 1046900 -2220.2998 -2220.2998 0.084041169 0.99968184 2.6412238 -3.3887821 -2220.2998 0 1047000 -2220.2998 -2220.2998 -0.19099642 -0.043340146 -1.1878376 0.65818847 -2220.2998 0 1047100 -2220.2998 -2220.2998 0.53341418 0.60127825 0.3807399 0.6182244 -2220.2998 0 1047200 -2220.2998 -2220.2998 0.0052090277 -0.00090773716 0.0027531562 0.013781664 -2220.2998 0 1047300 -2220.2998 -2220.2998 0.00010772746 8.4678483e-05 0.00042763602 -0.00018913214 -2220.2998 0 1047354 -2220.2998 -2220.2998 0.00010049169 0.00026316652 0.00010741383 -6.9105276e-05 -2220.2998 0 Loop time of 3.54522 on 1 procs for 964 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.08500571 -2220.29975512 -2220.29975512 Force two-norm initial, final = 24.9403 2.88476e-07 Force max component initial, final = 23.8292 2.49789e-07 Final line search alpha, max atom move = 1 2.49789e-07 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4568 | 2.4568 | 2.4568 | 0.0 | 69.30 Neigh | 0.67831 | 0.67831 | 0.67831 | 0.0 | 19.13 Comm | 0.13377 | 0.13377 | 0.13377 | 0.0 | 3.77 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.03 Other | | 0.275 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7918 ave 7918 max 7918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 286 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047354 -2221.8451 -2221.8451 -8304.0434 -2401.9534 1351.6118 -23861.789 -2221.8451 0 1047400 -2222.0337 -2222.0337 816.54845 -55.694926 1676.1526 829.18765 -2222.0337 0 1047500 -2222.0416 -2222.0416 -110.37439 -137.69885 -21.636444 -171.78788 -2222.0416 0 1047600 -2222.0416 -2222.0416 4.7316147 17.543747 -8.598426 5.2495233 -2222.0416 0 1047700 -2222.0416 -2222.0416 1.868128 11.222266 12.368354 -17.986236 -2222.0416 0 1047800 -2222.0416 -2222.0416 8.6372538 8.1496936 5.1405791 12.621489 -2222.0416 0 1047900 -2222.0416 -2222.0416 -0.65961423 -0.34806688 -0.92538395 -0.70539187 -2222.0416 0 1048000 -2222.0416 -2222.0416 -1.936533 -1.7540736 -2.3657915 -1.689734 -2222.0416 0 1048100 -2222.0416 -2222.0416 -0.039602957 -0.026243012 -0.074300141 -0.018265718 -2222.0416 0 1048181 -2222.0416 -2222.0416 0.0016358695 0.002612591 -0.0038572909 0.0061523085 -2222.0416 0 Loop time of 3.16544 on 1 procs for 827 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.845145 -2222.04164977 -2222.04164977 Force two-norm initial, final = 23.8468 1.08345e-05 Force max component initial, final = 22.6515 5.84087e-06 Final line search alpha, max atom move = 1 5.84087e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0832 | 2.0832 | 2.0832 | 0.0 | 65.81 Neigh | 0.75303 | 0.75303 | 0.75303 | 0.0 | 23.79 Comm | 0.076023 | 0.076023 | 0.076023 | 0.0 | 2.40 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.03 Other | | 0.2521 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 305 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048181 -2223.4018 -2223.4018 -7217.0487 -3633.7922 2280.5919 -20297.946 -2223.4018 0 1048200 -2223.5268 -2223.5268 757.92361 -1451.7819 850.80212 2874.7506 -2223.5268 0 1048300 -2223.5449 -2223.5449 -159.27041 -177.50205 -226.42307 -73.886117 -2223.5449 0 1048400 -2223.5465 -2223.5465 -23.929161 -32.207912 -62.987005 23.407434 -2223.5465 0 1048500 -2223.5466 -2223.5466 -4.0338029 3.5156992 -4.1211477 -11.49596 -2223.5466 0 1048600 -2223.5466 -2223.5466 -1.584853 -0.29389803 -2.4435518 -2.0171093 -2223.5466 0 1048700 -2223.5466 -2223.5466 -2.3007014 -0.81320299 0.31316026 -6.4020614 -2223.5466 0 1048800 -2223.5466 -2223.5466 -0.50874944 -0.56946076 -0.2018758 -0.75491175 -2223.5466 0 1048845 -2223.5466 -2223.5466 0.26444948 0.63407333 -0.20703152 0.36630663 -2223.5466 0 Loop time of 2.71513 on 1 procs for 664 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 = -2223.4018096 -2223.5465802 -2223.5465802 Force two-norm initial, final = 20.5968 0.000808575 Force max component initial, final = 19.2577 0.00060128 Final line search alpha, max atom move = 1 0.00060128 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7303 | 1.7303 | 1.7303 | 0.0 | 63.73 Neigh | 0.68878 | 0.68878 | 0.68878 | 0.0 | 25.37 Comm | 0.12382 | 0.12382 | 0.12382 | 0.0 | 4.56 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.03 Other | | 0.1713 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60015 ave 60015 max 60015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60015 Ave neighs/atom = 517.371 Neighbor list builds = 308 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048845 -2224.5364 -2224.5364 -5257.5318 -4875.1141 3493.4337 -14390.915 -2224.5364 0 1048900 -2224.6069 -2224.6069 48.365914 -22.288941 69.626958 97.759726 -2224.6069 0 1049000 -2224.6093 -2224.6093 -31.363296 -7.0934521 -60.120749 -26.875687 -2224.6093 0 1049100 -2224.6093 -2224.6093 5.6297857 40.22323 -10.25045 -13.083422 -2224.6093 0 1049200 -2224.6094 -2224.6094 -5.3874854 -11.247663 -2.3213718 -2.593421 -2224.6094 0 1049300 -2224.6094 -2224.6094 -0.45573212 -0.52633773 -0.23993942 -0.60091921 -2224.6094 0 1049334 -2224.6094 -2224.6094 0.26750064 -0.38628813 0.83909041 0.34969965 -2224.6094 0 Loop time of 2.05912 on 1 procs for 489 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.53642957 -2224.60937003 -2224.60937003 Force two-norm initial, final = 15.4211 0.00122402 Force max component initial, final = 13.647 0.00079534 Final line search alpha, max atom move = 1 0.00079534 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3014 | 1.3014 | 1.3014 | 0.0 | 63.20 Neigh | 0.53194 | 0.53194 | 0.53194 | 0.0 | 25.83 Comm | 0.071609 | 0.071609 | 0.071609 | 0.0 | 3.48 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.03 Other | | 0.1535 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 Neighbor list builds = 258 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049334 -2225.0736 -2225.0736 -2577.0599 -5670.436 4689.7738 -6750.5174 -2225.0736 0 1049400 -2225.0907 -2225.0907 -10.998057 18.088332 -8.650521 -42.431984 -2225.0907 0 1049500 -2225.091 -2225.091 65.651558 106.50799 37.957831 52.488855 -2225.091 0 1049600 -2225.0911 -2225.0911 22.249316 -0.65458429 47.322598 20.079933 -2225.0911 0 1049700 -2225.0911 -2225.0911 -4.3296805 -6.7562108 -1.8213668 -4.4114638 -2225.0911 0 1049800 -2225.0911 -2225.0911 0.43920883 0.79554918 0.26578668 0.25629062 -2225.0911 0 1049900 -2225.0911 -2225.0911 -0.0026315141 -0.053366694 -0.019178757 0.064650909 -2225.0911 0 1050000 -2225.0911 -2225.0911 -4.938257e-05 -4.8440864e-05 -0.00013593835 3.6231502e-05 -2225.0911 0 1050063 -2225.0911 -2225.0911 -1.8492712e-05 3.7267076e-05 -6.817731e-05 -2.4567903e-05 -2225.0911 0 Loop time of 2.64592 on 1 procs for 729 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.07359133 -2225.09109225 -2225.09109225 Force two-norm initial, final = 9.70345 8.07203e-08 Force max component initial, final = 6.39957 6.46093e-08 Final line search alpha, max atom move = 1 6.46093e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7876 | 1.7876 | 1.7876 | 0.0 | 67.56 Neigh | 0.46765 | 0.46765 | 0.46765 | 0.0 | 17.67 Comm | 0.1128 | 0.1128 | 0.1128 | 0.0 | 4.26 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.03 Other | | 0.2769 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60110 ave 60110 max 60110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60110 Ave neighs/atom = 518.19 Neighbor list builds = 204 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050063 -2224.9971 -2224.9971 498.9958 -5771.6596 5797.4293 1471.2177 -2224.9971 0 1050100 -2225.0004 -2225.0004 -16.207933 -57.785515 16.958225 -7.79651 -2225.0004 0 1050200 -2225.0005 -2225.0005 -16.778286 -24.179528 -20.256064 -5.8992664 -2225.0005 0 1050300 -2225.0005 -2225.0005 1.342361 -1.1067286 10.912241 -5.7784293 -2225.0005 0 1050400 -2225.0005 -2225.0005 5.9099631 6.7017572 2.9158738 8.1122582 -2225.0005 0 1050500 -2225.0005 -2225.0005 -2.5800122 -2.8498186 -2.7079931 -2.1822249 -2225.0005 0 1050600 -2225.0005 -2225.0005 0.016826579 -0.71244316 0.52423814 0.23868476 -2225.0005 0 1050700 -2225.0005 -2225.0005 -0.069883217 0.28039493 0.52808316 -1.0181277 -2225.0005 0 1050723 -2225.0005 -2225.0005 0.094130512 0.35361953 -0.11184935 0.040621356 -2225.0005 0 Loop time of 2.50839 on 1 procs for 660 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.9971126 -2225.00052342 -2225.00052342 Force two-norm initial, final = 7.91761 0.000382577 Force max component initial, final = 5.49523 0.000335277 Final line search alpha, max atom move = 1 0.000335277 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6276 | 1.6276 | 1.6276 | 0.0 | 64.89 Neigh | 0.53305 | 0.53305 | 0.53305 | 0.0 | 21.25 Comm | 0.067256 | 0.067256 | 0.067256 | 0.0 | 2.68 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.03 Other | | 0.2796 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60102 ave 60102 max 60102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60102 Ave neighs/atom = 518.121 Neighbor list builds = 236 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 : 1050723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050723 -2224.4605 -2224.4605 2804.0428 -5391.6623 6084.1013 7719.6893 -2224.4605 0 1050800 -2224.4801 -2224.4801 -52.775594 -21.629092 -185.89227 49.194574 -2224.4801 0 1050900 -2224.4806 -2224.4806 -59.60157 -44.462935 -40.67231 -93.669466 -2224.4806 0 1051000 -2224.4806 -2224.4806 -7.4650641 -2.6355275 -15.057774 -4.7018909 -2224.4806 0 1051100 -2224.4806 -2224.4806 -2.5503475 -3.8428473 1.657037 -5.4652323 -2224.4806 0 1051200 -2224.4806 -2224.4806 0.96669285 2.5762758 -1.7219472 2.0457499 -2224.4806 0 1051300 -2224.4806 -2224.4806 0.11038354 0.80765537 -1.2371035 0.76059876 -2224.4806 0 1051400 -2224.4806 -2224.4806 0.090619432 0.033702119 0.2063442 0.031811974 -2224.4806 0 1051500 -2224.4806 -2224.4806 0.045842288 0.045648423 0.037928402 0.053950038 -2224.4806 0 1051600 -2224.4806 -2224.4806 0.063174379 0.077575992 0.070441634 0.041505512 -2224.4806 0 1051700 -2224.4806 -2224.4806 0.034004367 0.041292178 0.062709012 -0.0019880876 -2224.4806 0 1051800 -2224.4806 -2224.4806 0.014241617 0.021814798 0.016860159 0.0040498946 -2224.4806 0 1051900 -2224.4806 -2224.4806 -1.2430755e-05 -7.4870587e-05 -1.029377e-05 4.7872092e-05 -2224.4806 0 1051940 -2224.4806 -2224.4806 2.1502826e-06 -4.3507551e-06 -1.3826176e-06 1.2184221e-05 -2224.4806 0 Loop time of 4.19237 on 1 procs for 1217 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.46051682 -2224.48060765 -2224.48060765 Force two-norm initial, final = 10.8959 1.31892e-08 Force max component initial, final = 7.31748 1.15489e-08 Final line search alpha, max atom move = 1 1.15489e-08 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2282 | 3.2282 | 3.2282 | 0.0 | 77.00 Neigh | 0.4247 | 0.4247 | 0.4247 | 0.0 | 10.13 Comm | 0.13463 | 0.13463 | 0.13463 | 0.0 | 3.21 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.01 Modify | 0.0013914 | 0.0013914 | 0.0013914 | 0.0 | 0.03 Other | | 0.4031 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60070 ave 60070 max 60070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60070 Ave neighs/atom = 517.845 Neighbor list builds = 202 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051940 -2223.6869 -2223.6869 4233.7527 -4732.622 5927.5786 11506.302 -2223.6869 0 1052000 -2223.725 -2223.725 -383.67428 -688.87428 197.14021 -659.28877 -2223.725 0 1052100 -2223.7265 -2223.7265 3.0014312 -3.0047228 10.213924 1.7950929 -2223.7265 0 1052200 -2223.7266 -2223.7266 -4.1169534 3.2630189 -18.929636 3.315757 -2223.7266 0 1052300 -2223.7266 -2223.7266 3.0633755 -0.19102114 4.6715164 4.7096311 -2223.7266 0 1052400 -2223.7266 -2223.7266 -0.49583446 -1.7842796 0.92063997 -0.62386381 -2223.7266 0 1052500 -2223.7266 -2223.7266 0.50553111 0.029866035 0.87812741 0.6085999 -2223.7266 0 1052565 -2223.7266 -2223.7266 -0.039078413 0.31932294 -0.11845296 -0.31810522 -2223.7266 0 Loop time of 2.13007 on 1 procs for 625 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.68689388 -2223.72655787 -2223.72655787 Force two-norm initial, final = 13.5199 0.000516268 Force max component initial, final = 10.9084 0.000302861 Final line search alpha, max atom move = 1 0.000302861 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4511 | 1.4511 | 1.4511 | 0.0 | 68.13 Neigh | 0.32573 | 0.32573 | 0.32573 | 0.0 | 15.29 Comm | 0.11321 | 0.11321 | 0.11321 | 0.0 | 5.31 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.03 Other | | 0.2392 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 155 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 : 1052565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052565 -2222.8614 -2222.8614 4642.6578 -3910.2886 5263.8499 12574.412 -2222.8614 0 1052600 -2222.9046 -2222.9046 -79.434408 119.32141 -0.35070626 -357.27392 -2222.9046 0 1052700 -2222.9076 -2222.9076 14.737883 166.60352 17.071428 -139.4613 -2222.9076 0 1052800 -2222.9077 -2222.9077 3.2763889 6.2710856 -2.950188 6.5082692 -2222.9077 0 1052900 -2222.9077 -2222.9077 0.35141132 -0.29141246 2.4642956 -1.1186492 -2222.9077 0 1053000 -2222.9078 -2222.9078 -0.36939113 -0.95025534 -1.192834 1.034916 -2222.9078 0 1053100 -2222.9078 -2222.9078 -1.5964746 -2.6319244 -0.75234103 -1.4051584 -2222.9078 0 1053200 -2222.9078 -2222.9078 -0.32279985 -0.083263485 -0.4124384 -0.47269766 -2222.9078 0 1053258 -2222.9078 -2222.9078 -0.25237312 -0.17858332 -0.11739971 -0.46113634 -2222.9078 0 Loop time of 2.56282 on 1 procs for 693 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.86141179 -2222.90775071 -2222.90775071 Force two-norm initial, final = 13.9704 0.000551059 Force max component initial, final = 11.9237 0.00043725 Final line search alpha, max atom move = 1 0.00043725 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7874 | 1.7874 | 1.7874 | 0.0 | 69.74 Neigh | 0.43325 | 0.43325 | 0.43325 | 0.0 | 16.91 Comm | 0.092994 | 0.092994 | 0.092994 | 0.0 | 3.63 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.03 Other | | 0.2482 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59982 ave 59982 max 59982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59982 Ave neighs/atom = 517.086 Neighbor list builds = 234 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053258 -2222.1019 -2222.1019 4326.7616 -3200.2143 4415.6694 11764.83 -2222.1019 0 1053300 -2222.1411 -2222.1411 281.77993 -28.938138 333.94521 540.33271 -2222.1411 0 1053400 -2222.1424 -2222.1424 39.095941 290.08865 176.88136 -349.68219 -2222.1424 0 1053500 -2222.1425 -2222.1425 5.0298078 6.0108541 6.2660281 2.8125411 -2222.1425 0 1053600 -2222.1425 -2222.1425 12.042658 -5.3391163 31.295534 10.171557 -2222.1425 0 1053700 -2222.1425 -2222.1425 -0.47369284 1.5374988 -1.0435472 -1.9150301 -2222.1425 0 1053758 -2222.1425 -2222.1425 -0.2325487 -0.074652323 -0.11941569 -0.5035781 -2222.1425 0 Loop time of 1.95625 on 1 procs for 500 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.101949 -2222.14247059 -2222.14247059 Force two-norm initial, final = 12.7979 0.000746739 Force max component initial, final = 11.1588 0.000477619 Final line search alpha, max atom move = 1 0.000477619 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2537 | 1.2537 | 1.2537 | 0.0 | 64.09 Neigh | 0.46833 | 0.46833 | 0.46833 | 0.0 | 23.94 Comm | 0.05575 | 0.05575 | 0.05575 | 0.0 | 2.85 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.03 Other | | 0.1778 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59935 ave 59935 max 59935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59935 Ave neighs/atom = 516.681 Neighbor list builds = 193 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053758 -2221.4733 -2221.4733 3634.1047 -2383.7357 3423.0819 9862.968 -2221.4733 0 1053800 -2221.5002 -2221.5002 98.267043 154.83014 34.210334 105.76065 -2221.5002 0 1053900 -2221.5018 -2221.5018 -33.13816 -32.688235 -41.392895 -25.333349 -2221.5018 0 1054000 -2221.5018 -2221.5018 2.172449 3.4204699 -1.9513398 5.0482168 -2221.5018 0 1054100 -2221.5018 -2221.5018 0.46318076 0.65358577 0.59421834 0.14173817 -2221.5018 0 1054200 -2221.5018 -2221.5018 -0.56893981 -0.24810948 -1.4509144 -0.0077955194 -2221.5018 0 1054300 -2221.5018 -2221.5018 -0.093665851 -0.080490034 -0.18088818 -0.019619341 -2221.5018 0 1054400 -2221.5018 -2221.5018 -0.015665263 -0.092180325 0.018147301 0.027037235 -2221.5018 0 1054471 -2221.5018 -2221.5018 -0.00025720592 -0.0040883694 0.0031753939 0.00014135771 -2221.5018 0 Loop time of 2.47484 on 1 procs for 713 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.4733177 -2221.50181939 -2221.50181939 Force two-norm initial, final = 10.5799 8.87614e-06 Force max component initial, final = 9.3572 3.87979e-06 Final line search alpha, max atom move = 1 3.87979e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.827 | 1.827 | 1.827 | 0.0 | 73.82 Neigh | 0.29593 | 0.29593 | 0.29593 | 0.0 | 11.96 Comm | 0.10616 | 0.10616 | 0.10616 | 0.0 | 4.29 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.03 Other | | 0.2448 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59898 ave 59898 max 59898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59898 Ave neighs/atom = 516.362 Neighbor list builds = 137 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 : 1054471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054471 -2221.0098 -2221.0098 2669.4741 -1689.9193 2392.3026 7306.0391 -2221.0098 0 1054500 -2221.0247 -2221.0247 173.9539 95.900041 251.13782 174.82385 -2221.0247 0 1054600 -2221.0256 -2221.0256 -37.154042 -158.02475 -16.699294 63.261921 -2221.0256 0 1054700 -2221.0257 -2221.0257 0.49804415 28.89534 -1.5619791 -25.839228 -2221.0257 0 1054800 -2221.0257 -2221.0257 -5.0327796 -10.202532 27.666397 -32.562204 -2221.0257 0 1054900 -2221.0257 -2221.0257 1.017106 -0.071033194 0.4310385 2.6913126 -2221.0257 0 1055000 -2221.0257 -2221.0257 -2.5336152 -4.2468219 -0.61551465 -2.7385089 -2221.0257 0 1055100 -2221.0257 -2221.0257 -0.032410308 -0.067314226 0.048792033 -0.07870873 -2221.0257 0 1055200 -2221.0257 -2221.0257 0.012426864 0.017045818 0.013666339 0.0065684349 -2221.0257 0 1055300 -2221.0257 -2221.0257 0.00013784142 0.00014755172 8.9382573e-05 0.00017658997 -2221.0257 0 1055400 -2221.0257 -2221.0257 1.2113313e-06 1.7769309e-06 3.9207351e-06 -2.0636722e-06 -2221.0257 0 1055498 -2221.0257 -2221.0257 2.0109001e-07 -5.2227129e-09 1.0752094e-07 5.0097181e-07 -2221.0257 0 Loop time of 3.67984 on 1 procs for 1027 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 = -2221.00981274 -2221.02566701 -2221.02566701 Force two-norm initial, final = 7.7829 5.05053e-10 Force max component initial, final = 6.93282 4.7537e-10 Final line search alpha, max atom move = 1 4.7537e-10 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6197 | 2.6197 | 2.6197 | 0.0 | 71.19 Neigh | 0.59658 | 0.59658 | 0.59658 | 0.0 | 16.21 Comm | 0.11514 | 0.11514 | 0.11514 | 0.0 | 3.13 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.03 Other | | 0.347 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59867 ave 59867 max 59867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59867 Ave neighs/atom = 516.095 Neighbor list builds = 259 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 : 1055498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055498 -2220.7289 -2220.7289 1619.7582 -1059.1871 1469.1322 4449.3296 -2220.7289 0 1055500 -2220.7293 -2220.7293 162.87295 858.3068 346.60945 -716.2974 -2220.7293 0 1055600 -2220.7349 -2220.7349 -73.228653 -20.480554 -22.377567 -176.82784 -2220.7349 0 1055700 -2220.7351 -2220.7351 18.758295 3.338123 42.35175 10.585014 -2220.7351 0 1055800 -2220.7351 -2220.7351 -1.7544864 5.0175337 -2.1936194 -8.0873734 -2220.7351 0 1055861 -2220.7351 -2220.7351 0.40094101 -0.37377524 0.87865973 0.69793854 -2220.7351 0 Loop time of 1.48468 on 1 procs for 363 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 = -2220.72891785 -2220.73507042 -2220.73507042 Force two-norm initial, final = 4.75342 0.00145365 Force max component initial, final = 4.2227 0.000833975 Final line search alpha, max atom move = 1 0.000833975 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97917 | 0.97917 | 0.97917 | 0.0 | 65.95 Neigh | 0.40553 | 0.40553 | 0.40553 | 0.0 | 27.31 Comm | 0.043789 | 0.043789 | 0.043789 | 0.0 | 2.95 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.03 Other | | 0.05569 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7939 ave 7939 max 7939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59843 ave 59843 max 59843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59843 Ave neighs/atom = 515.888 Neighbor list builds = 176 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055861 -2220.6377 -2220.6377 542.7516 -325.75777 463.4777 1490.5349 -2220.6377 0 1055900 -2220.6385 -2220.6385 -18.077825 -24.895568 -24.633849 -4.7040585 -2220.6385 0 1056000 -2220.6386 -2220.6386 -4.5005778 -10.383773 -32.243782 29.125822 -2220.6386 0 1056100 -2220.6386 -2220.6386 -0.0022303271 0.22729406 0.61136924 -0.84535428 -2220.6386 0 1056200 -2220.6386 -2220.6386 -0.13711203 -0.24646639 0.52914259 -0.69401229 -2220.6386 0 1056300 -2220.6386 -2220.6386 -0.0034026444 0.10541404 -0.16926642 0.053644439 -2220.6386 0 1056321 -2220.6386 -2220.6386 -0.0043188158 -0.039564162 -0.041542624 0.068150339 -2220.6386 0 Loop time of 1.66783 on 1 procs for 460 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.63769797 -2220.6385811 -2220.6385811 Force two-norm initial, final = 1.59662 8.61669e-05 Force max component initial, final = 1.41475 6.46852e-05 Final line search alpha, max atom move = 1 6.46852e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1045 | 1.1045 | 1.1045 | 0.0 | 66.23 Neigh | 0.32692 | 0.32692 | 0.32692 | 0.0 | 19.60 Comm | 0.089727 | 0.089727 | 0.089727 | 0.0 | 5.38 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.03 Other | | 0.146 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59835 ave 59835 max 59835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59835 Ave neighs/atom = 515.819 Neighbor list builds = 134 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056321 -2220.7379 -2220.7379 -527.18965 268.63044 -397.89487 -1452.3045 -2220.7379 0 1056400 -2220.7387 -2220.7387 37.183303 40.031508 -27.497611 99.01601 -2220.7387 0 1056500 -2220.7387 -2220.7387 13.893719 -6.146503 25.074826 22.752834 -2220.7387 0 1056600 -2220.7387 -2220.7387 -1.5864791 2.0321697 -6.9041014 0.11249438 -2220.7387 0 1056700 -2220.7387 -2220.7387 -1.4423707 2.5173845 -0.078430175 -6.7660665 -2220.7387 0 1056800 -2220.7387 -2220.7387 0.070425088 0.32654895 -0.12305439 0.0077807053 -2220.7387 0 1056900 -2220.7387 -2220.7387 0.1728498 0.29789112 -0.041725689 0.26238397 -2220.7387 0 1057000 -2220.7387 -2220.7387 -0.024599574 0.34349203 -0.45761574 0.040324989 -2220.7387 0 1057100 -2220.7387 -2220.7387 -0.031946888 0.033811884 -0.016684851 -0.1129677 -2220.7387 0 1057200 -2220.7387 -2220.7387 -0.00053899637 0.0040851085 0.0091581843 -0.014860282 -2220.7387 0 1057300 -2220.7387 -2220.7387 -0.00019695671 2.1730147e-05 0.0011363763 -0.0017489765 -2220.7387 0 1057388 -2220.7387 -2220.7387 0.00019133337 -0.00066423013 -0.00036527755 0.0016035078 -2220.7387 0 Loop time of 3.41567 on 1 procs for 1067 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.7378885 -2220.73874591 -2220.73874591 Force two-norm initial, final = 1.53197 1.71184e-06 Force max component initial, final = 1.37851 1.52204e-06 Final line search alpha, max atom move = 1 1.52204e-06 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6923 | 2.6923 | 2.6923 | 0.0 | 78.82 Neigh | 0.2468 | 0.2468 | 0.2468 | 0.0 | 7.23 Comm | 0.14142 | 0.14142 | 0.14142 | 0.0 | 4.14 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.017298 | 0.017298 | 0.017298 | 0.0 | 0.51 Other | | 0.3176 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59807 ave 59807 max 59807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59807 Ave neighs/atom = 515.578 Neighbor list builds = 130 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057388 -2221.0269 -2221.0269 -1553.8715 1011.5361 -1362.8477 -4310.3031 -2221.0269 0 1057400 -2221.0316 -2221.0316 -65.900919 -152.72003 65.345815 -110.32854 -2221.0316 0 1057500 -2221.0327 -2221.0327 141.10408 116.15655 232.29593 74.859749 -2221.0327 0 1057600 -2221.0327 -2221.0327 10.195656 39.232566 9.699134 -18.344731 -2221.0327 0 1057700 -2221.0327 -2221.0327 -2.2976354 -3.0437289 -4.8191338 0.96995651 -2221.0327 0 1057800 -2221.0327 -2221.0327 0.31906111 -0.085699399 0.49698626 0.54589648 -2221.0327 0 1057900 -2221.0327 -2221.0327 0.045064405 0.064350409 0.042828645 0.02801416 -2221.0327 0 1057902 -2221.0327 -2221.0327 0.2196933 0.5520322 -0.015620959 0.12266867 -2221.0327 0 Loop time of 1.84277 on 1 procs for 514 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.0268857 -2221.03272838 -2221.03272838 Force two-norm initial, final = 4.57862 0.000548883 Force max component initial, final = 4.09116 0.000523901 Final line search alpha, max atom move = 1 0.000523901 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2845 | 1.2845 | 1.2845 | 0.0 | 69.71 Neigh | 0.30341 | 0.30341 | 0.30341 | 0.0 | 16.46 Comm | 0.065655 | 0.065655 | 0.065655 | 0.0 | 3.56 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.03 Other | | 0.1885 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59791 ave 59791 max 59791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59791 Ave neighs/atom = 515.44 Neighbor list builds = 170 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057902 -2221.4974 -2221.4974 -2464.2429 1629.1469 -2213.729 -6808.1467 -2221.4974 0 1058000 -2221.5123 -2221.5123 458.82787 532.9951 416.32748 427.16103 -2221.5123 0 1058100 -2221.5125 -2221.5125 4.7612223 -27.807183 22.162198 19.928651 -2221.5125 0 1058200 -2221.5125 -2221.5125 -6.0344322 3.0959419 -6.9719724 -14.227266 -2221.5125 0 1058300 -2221.5125 -2221.5125 -1.8706537 -5.9982956 -2.8035784 3.1899131 -2221.5125 0 1058400 -2221.5125 -2221.5125 0.093635748 1.1120795 -0.35862306 -0.47254922 -2221.5125 0 1058422 -2221.5125 -2221.5125 -0.06119873 0.12821276 -0.26701366 -0.044795293 -2221.5125 0 Loop time of 2.07277 on 1 procs for 520 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.49736811 -2221.51250981 -2221.51250981 Force two-norm initial, final = 7.25986 0.000554242 Force max component initial, final = 6.46138 0.00025338 Final line search alpha, max atom move = 1 0.00025338 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2777 | 1.2777 | 1.2777 | 0.0 | 61.64 Neigh | 0.47588 | 0.47588 | 0.47588 | 0.0 | 22.96 Comm | 0.075545 | 0.075545 | 0.075545 | 0.0 | 3.64 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.03 Other | | 0.2429 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59784 ave 59784 max 59784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59784 Ave neighs/atom = 515.379 Neighbor list builds = 228 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058422 -2222.1304 -2222.1304 -3295.1642 2282.2572 -3083.0376 -9084.7124 -2222.1304 0 1058500 -2222.1565 -2222.1565 -245.37662 -276.57957 -160.0624 -299.48789 -2222.1565 0 1058600 -2222.1571 -2222.1571 5.2076285 13.857509 5.2302669 -3.4648904 -2222.1571 0 1058700 -2222.1571 -2222.1571 0.63945272 -12.527608 6.2601362 8.1858297 -2222.1571 0 1058800 -2222.1571 -2222.1571 -0.58855595 -0.82908621 -2.5548238 1.6182421 -2222.1571 0 1058900 -2222.1571 -2222.1571 0.1540518 0.25919094 -0.029304561 0.23226902 -2222.1571 0 1058982 -2222.1571 -2222.1571 -0.094124795 0.03545164 -0.24363035 -0.074195675 -2222.1571 0 Loop time of 2.11018 on 1 procs for 560 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.13038343 -2222.15707354 -2222.15707354 Force two-norm initial, final = 9.74065 0.000257793 Force max component initial, final = 8.62064 0.000231148 Final line search alpha, max atom move = 1 0.000231148 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4997 | 1.4997 | 1.4997 | 0.0 | 71.07 Neigh | 0.39494 | 0.39494 | 0.39494 | 0.0 | 18.72 Comm | 0.054517 | 0.054517 | 0.054517 | 0.0 | 2.58 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.016264 | 0.016264 | 0.016264 | 0.0 | 0.77 Other | | 0.1446 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 Neighbor list builds = 186 Dangerous builds = 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 : 1058982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058982 -2222.8892 -2222.8892 -3966.9599 2865.4254 -3934.5182 -10831.787 -2222.8892 0 1059000 -2222.9216 -2222.9216 325.0063 451.7767 226.12618 297.11602 -2222.9216 0 1059100 -2222.927 -2222.927 18.054974 204.50336 -267.25594 116.91751 -2222.927 0 1059200 -2222.9271 -2222.9271 9.8952713 6.5851122 -5.9085177 29.00922 -2222.9271 0 1059300 -2222.9272 -2222.9272 0.67639832 0.80823549 0.93134424 0.28961523 -2222.9272 0 1059400 -2222.9272 -2222.9272 0.5475001 -0.13540803 1.0858803 0.69202804 -2222.9272 0 1059500 -2222.9272 -2222.9272 0.15155975 0.16240911 0.21739792 0.074872223 -2222.9272 0 1059600 -2222.9272 -2222.9272 0.0020778082 -0.051080075 0.008420803 0.048892697 -2222.9272 0 1059700 -2222.9272 -2222.9272 0.063351614 -0.01117397 0.30533453 -0.10410572 -2222.9272 0 1059800 -2222.9272 -2222.9272 -0.0022025621 -0.0081666762 0.0024533075 -0.00089431749 -2222.9272 0 1059900 -2222.9272 -2222.9272 -1.1075646e-05 -1.8077668e-05 -1.0586628e-05 -4.5626418e-06 -2222.9272 0 1060000 -2222.9272 -2222.9272 1.3944773e-07 2.0717666e-07 1.9888804e-07 1.2278487e-08 -2222.9272 0 1060081 -2222.9272 -2222.9272 4.134044e-08 3.8510935e-08 1.927201e-08 6.6238374e-08 -2222.9272 0 Loop time of 3.51557 on 1 procs for 1099 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.88923539 -2222.92715389 -2222.92715389 Force two-norm initial, final = 11.7122 9.20363e-11 Force max component initial, final = 10.2764 6.28449e-11 Final line search alpha, max atom move = 1 6.28449e-11 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8151 | 2.8151 | 2.8151 | 0.0 | 80.08 Neigh | 0.2385 | 0.2385 | 0.2385 | 0.0 | 6.78 Comm | 0.12045 | 0.12045 | 0.12045 | 0.0 | 3.43 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 0.04 Other | | 0.34 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 Neighbor list builds = 148 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060081 -2223.7085 -2223.7085 -4181.6581 3567.1289 -4698.6364 -11413.467 -2223.7085 0 1060100 -2223.7466 -2223.7466 -2190.893 -165.67192 -287.41248 -6119.5946 -2223.7466 0 1060200 -2223.7516 -2223.7516 -28.038288 43.143904 -79.542163 -47.716605 -2223.7516 0 1060300 -2223.7516 -2223.7516 9.4532804 -7.0651489 16.926147 18.498843 -2223.7516 0 1060400 -2223.7516 -2223.7516 -1.6016248 -16.89429 19.33868 -7.2492644 -2223.7516 0 1060500 -2223.7516 -2223.7516 -9.7457146 -14.727567 -6.9346111 -7.5749658 -2223.7516 0 1060600 -2223.7516 -2223.7516 -0.43631515 -0.10686806 -0.36580452 -0.83627287 -2223.7516 0 1060700 -2223.7516 -2223.7516 -0.31831747 0.84212825 -1.2832283 -0.51385233 -2223.7516 0 1060800 -2223.7516 -2223.7516 0.38257992 0.26312579 -0.0091569818 0.89377097 -2223.7516 0 1060824 -2223.7516 -2223.7516 0.074720858 0.23754804 0.089471417 -0.10285689 -2223.7516 0 Loop time of 2.66468 on 1 procs for 743 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.70846015 -2223.75161452 -2223.75161452 Force two-norm initial, final = 12.6537 0.000316846 Force max component initial, final = 10.8257 0.000225223 Final line search alpha, max atom move = 1 0.000225223 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9288 | 1.9288 | 1.9288 | 0.0 | 72.38 Neigh | 0.47126 | 0.47126 | 0.47126 | 0.0 | 17.69 Comm | 0.069423 | 0.069423 | 0.069423 | 0.0 | 2.61 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.03 Other | | 0.1942 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 218 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060824 -2224.4756 -2224.4756 -3781.3507 4378.5294 -5316.3416 -10406.24 -2224.4756 0 1060900 -2224.5121 -2224.5121 -591.39936 -641.57838 -490.12753 -642.49217 -2224.5121 0 1061000 -2224.5128 -2224.5128 -21.289814 -15.030834 -102.66929 53.830687 -2224.5128 0 1061100 -2224.5128 -2224.5128 13.711608 3.7240075 18.761083 18.649734 -2224.5128 0 1061200 -2224.5128 -2224.5128 -1.1582392 -1.6290432 -0.81940062 -1.0262738 -2224.5128 0 1061300 -2224.5128 -2224.5128 -2.1026716 2.0147266 -4.9225709 -3.4001704 -2224.5128 0 1061400 -2224.5128 -2224.5128 -0.1468174 -1.0691831 0.43521954 0.19351133 -2224.5128 0 1061500 -2224.5128 -2224.5128 0.54900441 0.63730509 0.15945024 0.85025789 -2224.5128 0 1061591 -2224.5128 -2224.5128 0.007974026 -0.33311194 0.17463131 0.18240271 -2224.5128 0 Loop time of 2.80608 on 1 procs for 767 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.47564522 -2224.51280343 -2224.51280343 Force two-norm initial, final = 12.2475 0.000405035 Force max component initial, final = 9.86783 0.000315742 Final line search alpha, max atom move = 1 0.000315742 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9894 | 1.9894 | 1.9894 | 0.0 | 70.89 Neigh | 0.49594 | 0.49594 | 0.49594 | 0.0 | 17.67 Comm | 0.089475 | 0.089475 | 0.089475 | 0.0 | 3.19 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.03 Other | | 0.2302 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7933 ave 7933 max 7933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 254 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061591 -2225.0218 -2225.0218 -2641.4262 5061.818 -5689.0512 -7297.0456 -2225.0218 0 1061600 -2225.0359 -2225.0359 -362.79014 -3732.1222 2585.378 58.373711 -2225.0359 0 1061700 -2225.041 -2225.041 100.51628 41.226605 180.88273 79.439507 -2225.041 0 1061800 -2225.0412 -2225.0412 -0.72331177 15.763304 -11.594954 -6.3382852 -2225.0412 0 1061900 -2225.0412 -2225.0412 -0.28734675 8.7270851 3.4635617 -13.052687 -2225.0412 0 1062000 -2225.0412 -2225.0412 1.2169446 8.8636447 -3.4316485 -1.7811626 -2225.0412 0 1062100 -2225.0412 -2225.0412 0.48603629 0.081603273 0.89706337 0.47944222 -2225.0412 0 1062167 -2225.0412 -2225.0412 -0.0010258082 0.0023713964 -0.0088406383 0.0033918172 -2225.0412 0 Loop time of 2.15249 on 1 procs for 576 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.02181093 -2225.04123278 -2225.04123278 Force two-norm initial, final = 10.2509 2.02329e-05 Force max component initial, final = 6.91797 8.38176e-06 Final line search alpha, max atom move = 1 8.38176e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3327 | 1.3327 | 1.3327 | 0.0 | 61.92 Neigh | 0.41992 | 0.41992 | 0.41992 | 0.0 | 19.51 Comm | 0.1124 | 0.1124 | 0.1124 | 0.0 | 5.22 Output | 0.012365 | 0.012365 | 0.012365 | 0.0 | 0.57 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.03 Other | | 0.2745 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 206 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062167 -2225.1381 -2225.1381 -458.54654 5704.0019 -5612.2837 -1467.3579 -2225.1381 0 1062200 -2225.1412 -2225.1412 41.318405 -167.414 159.54483 131.82439 -2225.1412 0 1062300 -2225.1414 -2225.1414 21.732225 -45.35799 63.416795 47.137871 -2225.1414 0 1062400 -2225.1414 -2225.1414 -5.7698258 -12.580907 24.38976 -29.11833 -2225.1414 0 1062500 -2225.1414 -2225.1414 0.017854062 -0.50705074 -0.52845802 1.089071 -2225.1414 0 1062600 -2225.1414 -2225.1414 -0.017305257 -0.018323272 -0.020410475 -0.013182025 -2225.1414 0 1062696 -2225.1414 -2225.1414 -0.00072166146 -0.0016477586 -0.00029394522 -0.00022328053 -2225.1414 0 Loop time of 1.9194 on 1 procs for 529 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 = -2225.13807547 -2225.14142912 -2225.14142912 Force two-norm initial, final = 7.75018 3.75944e-06 Force max component initial, final = 5.40687 1.56151e-06 Final line search alpha, max atom move = 1 1.56151e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3816 | 1.3816 | 1.3816 | 0.0 | 71.98 Neigh | 0.36169 | 0.36169 | 0.36169 | 0.0 | 18.84 Comm | 0.051362 | 0.051362 | 0.051362 | 0.0 | 2.68 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.03 Other | | 0.124 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 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 : 1062696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062696 -2224.6503 -2224.6503 2611.3931 5926.6831 -5029.294 6936.7902 -2224.6503 0 1062700 -2224.6573 -2224.6573 -9683.7215 -9009.5084 -15154.645 -4887.0112 -2224.6573 0 1062800 -2224.6678 -2224.6678 -97.962378 -100.74302 -99.82699 -93.317119 -2224.6678 0 1062900 -2224.6678 -2224.6678 -3.7662 7.5667366 -17.371925 -1.4934121 -2224.6678 0 1063000 -2224.6679 -2224.6679 -2.7098158 12.201132 -5.3311827 -14.999397 -2224.6679 0 1063100 -2224.6679 -2224.6679 -0.39449601 -4.2874864 3.5704606 -0.46646219 -2224.6679 0 1063200 -2224.6679 -2224.6679 0.040473563 0.08948448 0.030820206 0.0011160039 -2224.6679 0 1063224 -2224.6679 -2224.6679 0.28251298 0.27451625 0.72317063 -0.15014793 -2224.6679 0 Loop time of 2.0139 on 1 procs for 528 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 = -2224.65030121 -2224.66787349 -2224.66787349 Force two-norm initial, final = 10.1284 0.000760925 Force max component initial, final = 6.57528 0.000685726 Final line search alpha, max atom move = 1 0.000685726 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.339 | 1.339 | 1.339 | 0.0 | 66.49 Neigh | 0.47937 | 0.47937 | 0.47937 | 0.0 | 23.80 Comm | 0.058215 | 0.058215 | 0.058215 | 0.0 | 2.89 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.03 Other | | 0.1366 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 222 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063224 -2223.5304 -2223.5304 5887.4332 5508.8457 -4034.6547 16188.109 -2223.5304 0 1063300 -2223.6078 -2223.6078 -96.158438 -132.43587 -177.05136 21.011918 -2223.6078 0 1063400 -2223.6091 -2223.6091 -252.43747 -492.89116 -68.704597 -195.71667 -2223.6091 0 1063500 -2223.6092 -2223.6092 -8.7819199 -10.559595 21.584654 -37.370819 -2223.6092 0 1063600 -2223.6092 -2223.6092 -12.534619 -9.4086342 -0.56480718 -27.630416 -2223.6092 0 1063700 -2223.6092 -2223.6092 0.059167824 -0.01452532 0.74286194 -0.55083315 -2223.6092 0 1063781 -2223.6092 -2223.6092 -0.54924505 -0.60371413 -0.75009512 -0.29392589 -2223.6092 0 Loop time of 2.26466 on 1 procs for 557 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 = -2223.53042999 -2223.60923256 -2223.60923256 Force two-norm initial, final = 17.393 0.0010214 Force max component initial, final = 15.3466 0.000711435 Final line search alpha, max atom move = 1 0.000711435 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4603 | 1.4603 | 1.4603 | 0.0 | 64.48 Neigh | 0.55414 | 0.55414 | 0.55414 | 0.0 | 24.47 Comm | 0.10538 | 0.10538 | 0.10538 | 0.0 | 4.65 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.03 Other | | 0.1441 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 286 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063781 -2221.939 -2221.939 8752.6341 4565.127 -2821.1626 24513.938 -2221.939 0 1063800 -2222.0835 -2222.0835 -113.42866 -447.51408 -229.69374 336.92186 -2222.0835 0 1063900 -2222.1026 -2222.1026 -137.78649 -353.89279 281.89114 -341.35781 -2222.1026 0 1064000 -2222.1034 -2222.1034 -31.22873 -49.905929 27.554384 -71.334644 -2222.1034 0 1064100 -2222.1035 -2222.1035 0.82274632 -6.5798884 7.7861601 1.2619673 -2222.1035 0 1064200 -2222.1035 -2222.1035 -3.8045323 4.7240935 -3.8805943 -12.257096 -2222.1035 0 1064300 -2222.1035 -2222.1035 -1.5627329 -2.0579147 -3.3993678 0.76908384 -2222.1035 0 1064400 -2222.1035 -2222.1035 0.22016427 0.088839813 0.079361425 0.49229158 -2222.1035 0 1064500 -2222.1035 -2222.1035 -0.0081927589 0.0045684309 0.033270044 -0.062416751 -2222.1035 0 1064504 -2222.1035 -2222.1035 -0.0065392197 0.018403072 0.010018817 -0.048039548 -2222.1035 0 Loop time of 2.66425 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 = -2221.93899263 -2222.10345279 -2222.10345279 Force two-norm initial, final = 24.9187 5.33621e-05 Force max component initial, final = 23.2467 4.55512e-05 Final line search alpha, max atom move = 1 4.55512e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8553 | 1.8553 | 1.8553 | 0.0 | 69.64 Neigh | 0.46593 | 0.46593 | 0.46593 | 0.0 | 17.49 Comm | 0.16388 | 0.16388 | 0.16388 | 0.0 | 6.15 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.03 Other | | 0.1781 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 251 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064504 -2220.1284 -2220.1284 10278.293 3074.024 -1788.7784 29549.632 -2220.1284 0 1064600 -2220.3558 -2220.3558 -198.28321 -606.64375 -92.530054 104.32417 -2220.3558 0 1064700 -2220.3572 -2220.3572 23.982795 15.320725 56.185245 0.44241374 -2220.3572 0 1064800 -2220.3573 -2220.3573 46.88357 -63.387459 59.236565 144.80161 -2220.3573 0 1064900 -2220.3573 -2220.3573 10.680598 7.113648 19.276967 5.6511787 -2220.3573 0 1065000 -2220.3573 -2220.3573 1.5242693 -2.2301873 -2.4489731 9.2519682 -2220.3573 0 1065100 -2220.3573 -2220.3573 0.2504735 -0.28378195 -0.13941246 1.1746149 -2220.3573 0 1065200 -2220.3573 -2220.3573 0.078294068 0.60661162 -0.46396352 0.092234099 -2220.3573 0 1065300 -2220.3573 -2220.3573 0.088527308 -0.30935191 0.90527403 -0.3303402 -2220.3573 0 1065400 -2220.3573 -2220.3573 0.046762255 0.0529673 0.058789266 0.028530199 -2220.3573 0 1065500 -2220.3573 -2220.3573 0.0057610271 0.0043372741 0.0030643395 0.0098814678 -2220.3573 0 1065600 -2220.3573 -2220.3573 0.0011132182 0.0011585476 0.0009472751 0.0012338318 -2220.3573 0 1065662 -2220.3573 -2220.3573 -2.2602322e-07 3.1743164e-07 -5.3745682e-07 -4.5804448e-07 -2220.3573 0 Loop time of 3.95204 on 1 procs for 1158 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.12841129 -2220.35730168 -2220.35730168 Force two-norm initial, final = 29.5882 7.71579e-10 Force max component initial, final = 28.035 5.10199e-10 Final line search alpha, max atom move = 1 5.10199e-10 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9469 | 2.9469 | 2.9469 | 0.0 | 74.57 Neigh | 0.591 | 0.591 | 0.591 | 0.0 | 14.95 Comm | 0.11946 | 0.11946 | 0.11946 | 0.0 | 3.02 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.001224 | 0.001224 | 0.001224 | 0.0 | 0.03 Other | | 0.2932 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 308 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065662 -2218.3073 -2218.3073 10788.39 1673.7819 -985.47157 31676.86 -2218.3073 0 1065700 -2218.5474 -2218.5474 1090.5161 606.69598 1633.7162 1031.136 -2218.5474 0 1065800 -2218.5592 -2218.5592 305.30283 -157.97788 256.8632 817.02319 -2218.5592 0 1065900 -2218.5601 -2218.5601 4.07163 -0.52597171 10.670537 2.0703244 -2218.5601 0 1066000 -2218.5602 -2218.5602 3.2902352 -6.1520154 10.422111 5.6006101 -2218.5602 0 1066100 -2218.5602 -2218.5602 0.28105265 19.33254 -5.9756773 -12.513705 -2218.5602 0 1066200 -2218.5602 -2218.5602 0.59536967 3.6238322 -1.4778262 -0.35989696 -2218.5602 0 1066255 -2218.5602 -2218.5602 0.054326066 -0.68982229 1.2182882 -0.36548772 -2218.5602 0 Loop time of 2.34249 on 1 procs for 593 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.30729852 -2218.5601826 -2218.5601826 Force two-norm initial, final = 31.5326 0.00138344 Force max component initial, final = 30.07 0.00115715 Final line search alpha, max atom move = 1 0.00115715 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3778 | 1.3778 | 1.3778 | 0.0 | 58.82 Neigh | 0.62407 | 0.62407 | 0.62407 | 0.0 | 26.64 Comm | 0.13429 | 0.13429 | 0.13429 | 0.0 | 5.73 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.03 Other | | 0.2056 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59745 ave 59745 max 59745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59745 Ave neighs/atom = 515.043 Neighbor list builds = 278 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066255 -2216.6005 -2216.6005 10486.036 591.05603 -450.99764 31318.05 -2216.6005 0 1066300 -2216.8321 -2216.8321 -1932.6634 -1081.5894 -2731.0704 -1985.3304 -2216.8321 0 1066400 -2216.8416 -2216.8416 -60.842652 -212.15466 42.686504 -13.059805 -2216.8416 0 1066500 -2216.8419 -2216.8419 -5.7328257 -6.4913216 -6.5922317 -4.1149238 -2216.8419 0 1066600 -2216.8419 -2216.8419 -26.216303 11.80993 -16.971652 -73.487188 -2216.8419 0 1066700 -2216.8419 -2216.8419 0.66313717 1.8696479 0.96498194 -0.84521836 -2216.8419 0 1066800 -2216.8419 -2216.8419 -0.13604859 -0.88851631 -0.40822757 0.88859811 -2216.8419 0 1066900 -2216.8419 -2216.8419 -0.0052689313 -0.027009895 0.009782448 0.001420653 -2216.8419 0 1067000 -2216.8419 -2216.8419 7.4406751e-07 -4.2510148e-05 -4.776238e-05 9.250473e-05 -2216.8419 0 1067100 -2216.8419 -2216.8419 7.1146345e-08 6.0061346e-07 -5.6327899e-07 1.7610457e-07 -2216.8419 0 1067133 -2216.8419 -2216.8419 -8.2128737e-08 5.0089184e-08 -2.5804526e-07 -3.8430136e-08 -2216.8419 0 Loop time of 3.03913 on 1 procs for 878 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 = -2216.60047328 -2216.84189732 -2216.84189732 Force two-norm initial, final = 31.0991 2.75961e-10 Force max component initial, final = 29.7473 2.4524e-10 Final line search alpha, max atom move = 1 2.4524e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2862 | 2.2862 | 2.2862 | 0.0 | 75.23 Neigh | 0.45297 | 0.45297 | 0.45297 | 0.0 | 14.90 Comm | 0.10994 | 0.10994 | 0.10994 | 0.0 | 3.62 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.03 Other | | 0.1888 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 239 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067133 -2215.0671 -2215.0671 9588.2578 -290.77374 -142.56712 29198.114 -2215.0671 0 1067200 -2215.2714 -2215.2714 117.71715 377.14614 -113.48467 89.489987 -2215.2714 0 1067300 -2215.2757 -2215.2757 -10.020388 -111.4173 38.01104 43.345091 -2215.2757 0 1067400 -2215.2758 -2215.2758 -3.1442608 18.655424 15.281871 -43.370078 -2215.2758 0 1067500 -2215.2758 -2215.2758 0.47124942 0.62987469 -0.2747909 1.0586645 -2215.2758 0 1067600 -2215.2758 -2215.2758 -1.7588203 -17.471739 8.6951437 3.5001342 -2215.2758 0 1067700 -2215.2758 -2215.2758 -0.035209461 -0.49449104 0.20253964 0.18632302 -2215.2758 0 1067800 -2215.2758 -2215.2758 0.52229688 0.45923005 0.36972574 0.73793485 -2215.2758 0 1067900 -2215.2758 -2215.2758 -3.0500364e-05 -0.00012926846 -0.00082429052 0.00086205789 -2215.2758 0 1068000 -2215.2758 -2215.2758 1.0952666e-05 0.00012825341 8.4616337e-05 -0.00018001175 -2215.2758 0 1068058 -2215.2758 -2215.2758 -1.3752588e-06 1.0400382e-07 7.6042703e-07 -4.9902072e-06 -2215.2758 0 Loop time of 3.23823 on 1 procs for 925 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.06712561 -2215.27578756 -2215.27578756 Force two-norm initial, final = 28.971 4.83638e-09 Force max component initial, final = 27.7507 4.74267e-09 Final line search alpha, max atom move = 1 4.74267e-09 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.232 | 2.232 | 2.232 | 0.0 | 68.93 Neigh | 0.54787 | 0.54787 | 0.54787 | 0.0 | 16.92 Comm | 0.14722 | 0.14722 | 0.14722 | 0.0 | 4.55 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.03 Other | | 0.3099 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 226 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068058 -2213.727 -2213.727 8520.1631 -750.86491 -7.1735749 26318.528 -2213.727 0 1068100 -2213.8858 -2213.8858 -129.53621 -405.72275 -1032.2505 1049.3646 -2213.8858 0 1068200 -2213.8952 -2213.8952 -383.28082 84.120639 -201.98083 -1031.9823 -2213.8952 0 1068300 -2213.8955 -2213.8955 15.299668 1.9890136 -32.936795 76.846786 -2213.8955 0 1068400 -2213.8955 -2213.8955 -2.5043994 -20.725066 6.702934 6.5089335 -2213.8955 0 1068500 -2213.8955 -2213.8955 0.60041096 0.60514844 -1.8322127 3.0282972 -2213.8955 0 1068600 -2213.8955 -2213.8955 -1.8960912 -0.9753863 -1.0771854 -3.635702 -2213.8955 0 1068700 -2213.8955 -2213.8955 -0.52738663 0.22474349 -0.91318803 -0.89371534 -2213.8955 0 1068800 -2213.8955 -2213.8955 0.7480886 1.7595321 -0.13043059 0.61516435 -2213.8955 0 1068836 -2213.8955 -2213.8955 -0.00729153 -0.043052468 0.028002769 -0.0068248909 -2213.8955 0 Loop time of 2.89668 on 1 procs for 778 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 = -2213.7270259 -2213.89553965 -2213.89553965 Force two-norm initial, final = 26.0999 8.15886e-05 Force max component initial, final = 25.0286 4.09677e-05 Final line search alpha, max atom move = 1 4.09677e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0028 | 2.0028 | 2.0028 | 0.0 | 69.14 Neigh | 0.51827 | 0.51827 | 0.51827 | 0.0 | 17.89 Comm | 0.099598 | 0.099598 | 0.099598 | 0.0 | 3.44 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.03 Other | | 0.2748 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59761 ave 59761 max 59761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59761 Ave neighs/atom = 515.181 Neighbor list builds = 280 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068836 -2214.1144 -2214.1144 -1230.5427 -271.2895 399.72864 -3820.0672 -2214.1144 0 1068900 -2214.1184 -2214.1184 2.9537298 -20.115 -73.60381 102.58 -2214.1184 0 1069000 -2214.1185 -2214.1185 8.2267469 17.442898 9.2408996 -2.0035563 -2214.1185 0 1069100 -2214.1185 -2214.1185 7.078183 3.3942461 9.8277926 8.0125103 -2214.1185 0 1069200 -2214.1185 -2214.1185 -2.7143659 -1.6239706 -4.4906813 -2.0284457 -2214.1185 0 1069300 -2214.1185 -2214.1185 -0.0014189841 -0.13231842 -0.030928947 0.15899041 -2214.1185 0 1069400 -2214.1185 -2214.1185 0.10491675 0.088286959 0.1134231 0.11304019 -2214.1185 0 1069500 -2214.1185 -2214.1185 0.010696026 0.018706111 0.017687206 -0.0043052391 -2214.1185 0 1069600 -2214.1185 -2214.1185 0.00071558762 0.00066738711 0.00072533367 0.00075404208 -2214.1185 0 1069690 -2214.1185 -2214.1185 1.8029365e-07 5.7563779e-07 1.3902282e-07 -1.7377965e-07 -2214.1185 0 Loop time of 2.79764 on 1 procs for 854 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.11436902 -2214.11852972 -2214.11852972 Force two-norm initial, final = 3.81324 2.67424e-09 Force max component initial, final = 3.6348 7.24084e-10 Final line search alpha, max atom move = 1 7.24084e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1675 | 2.1675 | 2.1675 | 0.0 | 77.48 Neigh | 0.26719 | 0.26719 | 0.26719 | 0.0 | 9.55 Comm | 0.082773 | 0.082773 | 0.082773 | 0.0 | 2.96 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.03 Other | | 0.279 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 140 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069690 -2212.8032 -2212.8032 7309.4439 -1091.8883 123.67325 22896.547 -2212.8032 0 1069700 -2212.9062 -2212.9062 1584.743 2829.3504 -1955.9857 3880.8642 -2212.9062 0 1069800 -2212.9312 -2212.9312 -189.72526 -405.63944 -19.536163 -144.00018 -2212.9312 0 1069900 -2212.9315 -2212.9315 2.5403047 -7.0762215 26.295172 -11.598037 -2212.9315 0 1070000 -2212.9315 -2212.9315 3.7698058 2.0857135 5.388608 3.8350958 -2212.9315 0 1070100 -2212.9315 -2212.9315 -0.67161865 -0.016941296 -2.2461943 0.24827968 -2212.9315 0 1070200 -2212.9315 -2212.9315 -0.061691537 -0.084703809 0.0041796253 -0.10455043 -2212.9315 0 1070300 -2212.9315 -2212.9315 -0.013486079 2.158954e-05 -0.01935351 -0.021126315 -2212.9315 0 1070338 -2212.9315 -2212.9315 -0.012972446 0.014917674 -0.040379964 -0.013455049 -2212.9315 0 Loop time of 2.49982 on 1 procs for 648 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.80316491 -2212.93151341 -2212.93151341 Force two-norm initial, final = 22.7089 4.40848e-05 Force max component initial, final = 21.7842 3.84348e-05 Final line search alpha, max atom move = 1 3.84348e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6979 | 1.6979 | 1.6979 | 0.0 | 67.92 Neigh | 0.45864 | 0.45864 | 0.45864 | 0.0 | 18.35 Comm | 0.080286 | 0.080286 | 0.080286 | 0.0 | 3.21 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.03 Other | | 0.2621 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59721 ave 59721 max 59721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59721 Ave neighs/atom = 514.836 Neighbor list builds = 238 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070338 -2211.8425 -2211.8425 6075.1042 -1257.0043 165.56638 19316.751 -2211.8425 0 1070400 -2211.9332 -2211.9332 -26.895494 -404.29775 262.69178 60.91948 -2211.9332 0 1070500 -2211.9351 -2211.9351 6.4240849 -36.256695 86.436921 -30.907972 -2211.9351 0 1070600 -2211.9351 -2211.9351 -111.75319 -124.23954 -122.26724 -88.752789 -2211.9351 0 1070700 -2211.9351 -2211.9351 6.1442037 10.185735 8.7472252 -0.50034886 -2211.9351 0 1070800 -2211.9352 -2211.9352 -0.22886757 1.0327554 1.1684987 -2.8878568 -2211.9352 0 1070900 -2211.9352 -2211.9352 -0.070465118 -0.10297607 0.0060552934 -0.11447458 -2211.9352 0 1070978 -2211.9352 -2211.9352 -0.0017512378 0.074102942 -0.063559953 -0.015796703 -2211.9352 0 Loop time of 2.50146 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 = -2211.8425273 -2211.93515238 -2211.93515238 Force two-norm initial, final = 19.1748 9.53177e-05 Force max component initial, final = 18.3872 7.05697e-05 Final line search alpha, max atom move = 1 7.05697e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7239 | 1.7239 | 1.7239 | 0.0 | 68.92 Neigh | 0.53473 | 0.53473 | 0.53473 | 0.0 | 21.38 Comm | 0.068292 | 0.068292 | 0.068292 | 0.0 | 2.73 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.03 Other | | 0.1736 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 256 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 : 1070978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070978 -2211.0593 -2211.0593 4943.1383 -1204.3538 212.23221 15821.536 -2211.0593 0 1071000 -2211.1154 -2211.1154 -959.36109 14.919023 -2372.5704 -520.43195 -2211.1154 0 1071100 -2211.1222 -2211.1222 77.536632 85.681656 125.61439 21.313851 -2211.1222 0 1071200 -2211.1225 -2211.1225 -3.8735892 -6.3357775 -3.5736511 -1.7113389 -2211.1225 0 1071300 -2211.1225 -2211.1225 -27.551076 -16.10769 -33.412182 -33.133355 -2211.1225 0 1071400 -2211.1225 -2211.1225 -0.10648976 -0.06098621 -0.030865163 -0.22761789 -2211.1225 0 1071490 -2211.1225 -2211.1225 0.066038811 0.083336595 0.035301015 0.079478822 -2211.1225 0 Loop time of 1.96648 on 1 procs for 512 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 = -2211.05934832 -2211.12247953 -2211.12247953 Force two-norm initial, final = 15.7145 0.000125699 Force max component initial, final = 15.0664 7.939e-05 Final line search alpha, max atom move = 1 7.939e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.282 | 1.282 | 1.282 | 0.0 | 65.19 Neigh | 0.45069 | 0.45069 | 0.45069 | 0.0 | 22.92 Comm | 0.10923 | 0.10923 | 0.10923 | 0.0 | 5.55 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.03 Other | | 0.1238 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 190 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071490 -2210.4458 -2210.4458 3851.1126 -1075.6907 182.79307 12446.235 -2210.4458 0 1071500 -2210.4773 -2210.4773 1332.4342 2879.3527 -1190.462 2308.4119 -2210.4773 0 1071600 -2210.4853 -2210.4853 -43.88081 -33.638664 -62.213726 -35.790039 -2210.4853 0 1071700 -2210.4854 -2210.4854 -4.7111714 -2.2569589 0.60054268 -12.477098 -2210.4854 0 1071800 -2210.4854 -2210.4854 -8.4900821 -18.341065 6.7368273 -13.866009 -2210.4854 0 1071900 -2210.4854 -2210.4854 6.2753699 7.0366148 8.3227627 3.4667321 -2210.4854 0 1072000 -2210.4854 -2210.4854 1.4088471 2.8166725 -0.16024894 1.5701179 -2210.4854 0 1072100 -2210.4854 -2210.4854 -0.24291392 -0.54083847 0.00068432045 -0.1885876 -2210.4854 0 1072200 -2210.4854 -2210.4854 0.14933848 0.17998317 -0.099331507 0.36736376 -2210.4854 0 1072300 -2210.4854 -2210.4854 0.0013130241 0.0016215964 -0.0097641696 0.012081645 -2210.4854 0 1072400 -2210.4854 -2210.4854 -0.0015683125 0.0078076507 -0.034333497 0.021820909 -2210.4854 0 1072500 -2210.4854 -2210.4854 -0.00016736507 0.0131119 -0.0042061045 -0.0094078911 -2210.4854 0 1072518 -2210.4854 -2210.4854 -0.0003799694 -0.00073823334 0.001204325 -0.0016059999 -2210.4854 0 Loop time of 3.58405 on 1 procs for 1028 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.44584632 -2210.48542542 -2210.48542542 Force two-norm initial, final = 12.3682 2.07605e-06 Force max component initial, final = 11.8564 1.5299e-06 Final line search alpha, max atom move = 1 1.5299e-06 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8319 | 2.8319 | 2.8319 | 0.0 | 79.02 Neigh | 0.30653 | 0.30653 | 0.30653 | 0.0 | 8.55 Comm | 0.16314 | 0.16314 | 0.16314 | 0.0 | 4.55 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.03 Other | | 0.281 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 200 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072518 -2209.9936 -2209.9936 2776.287 -859.1403 71.302037 9116.6993 -2209.9936 0 1072600 -2210.015 -2210.015 -172.02984 -182.85807 -326.67662 -6.5548385 -2210.015 0 1072700 -2210.0154 -2210.0154 3.0091675 3.2319747 2.7450377 3.05049 -2210.0154 0 1072800 -2210.0154 -2210.0154 1.4179667 -15.910153 3.6177016 16.546351 -2210.0154 0 1072900 -2210.0154 -2210.0154 0.39726337 0.68618117 -0.46420976 0.96981871 -2210.0154 0 1073000 -2210.0154 -2210.0154 -0.060245703 0.19331192 -0.24389653 -0.1301525 -2210.0154 0 1073089 -2210.0154 -2210.0154 0.10350381 0.0084140084 0.26635551 0.035741897 -2210.0154 0 Loop time of 2.02786 on 1 procs for 571 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 = -2209.99361161 -2210.01537202 -2210.01537202 Force two-norm initial, final = 9.06692 0.000257262 Force max component initial, final = 8.6871 0.000253852 Final line search alpha, max atom move = 1 0.000253852 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3914 | 1.3914 | 1.3914 | 0.0 | 68.61 Neigh | 0.45291 | 0.45291 | 0.45291 | 0.0 | 22.33 Comm | 0.07287 | 0.07287 | 0.07287 | 0.0 | 3.59 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.03 Other | | 0.1099 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 172 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073089 -2209.6967 -2209.6967 1769.9499 -635.56289 29.642519 5915.7701 -2209.6967 0 1073100 -2209.7043 -2209.7043 -312.97699 -80.113264 -439.29981 -419.5179 -2209.7043 0 1073200 -2209.7062 -2209.7062 69.195664 123.49224 66.530096 17.564659 -2209.7062 0 1073300 -2209.7063 -2209.7063 -2.240051 0.92394783 -2.2754512 -5.3686497 -2209.7063 0 1073400 -2209.7063 -2209.7063 -2.9818389 -18.164055 -8.2403439 17.458882 -2209.7063 0 1073500 -2209.7063 -2209.7063 -0.43450612 -0.67359021 -0.264072 -0.36585616 -2209.7063 0 1073600 -2209.7063 -2209.7063 0.39440822 0.11302369 0.68838276 0.3818182 -2209.7063 0 Loop time of 1.85757 on 1 procs for 511 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.69674582 -2209.70625423 -2209.70625423 Force two-norm initial, final = 5.89558 0.0010203 Force max component initial, final = 5.63819 0.000656163 Final line search alpha, max atom move = 1 0.000656163 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3007 | 1.3007 | 1.3007 | 0.0 | 70.02 Neigh | 0.29171 | 0.29171 | 0.29171 | 0.0 | 15.70 Comm | 0.097807 | 0.097807 | 0.097807 | 0.0 | 5.27 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.03 Other | | 0.1667 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59660 ave 59660 max 59660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59660 Ave neighs/atom = 514.31 Neighbor list builds = 146 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073600 -2209.5505 -2209.5505 977.32033 -148.67897 75.666936 3004.973 -2209.5505 0 1073700 -2209.553 -2209.553 7.0810263 -0.7706628 6.3377391 15.676003 -2209.553 0 1073800 -2209.5531 -2209.5531 -4.2256203 9.312466 -11.526992 -10.462335 -2209.5531 0 1073900 -2209.5531 -2209.5531 1.0992943 2.646351 2.6328868 -1.981355 -2209.5531 0 1074000 -2209.5531 -2209.5531 0.14453696 -0.069849193 0.42742858 0.076031499 -2209.5531 0 1074100 -2209.5531 -2209.5531 0.026385864 0.039557027 0.060342768 -0.020742202 -2209.5531 0 1074184 -2209.5531 -2209.5531 -0.00025789286 0.00038621925 0.003717675 -0.0048775728 -2209.5531 0 Loop time of 2.05467 on 1 procs for 584 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.55054112 -2209.55308043 -2209.55308043 Force two-norm initial, final = 2.98332 8.14335e-06 Force max component initial, final = 2.86436 4.64936e-06 Final line search alpha, max atom move = 1 4.64936e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.59 | 1.59 | 1.59 | 0.0 | 77.38 Neigh | 0.20618 | 0.20618 | 0.20618 | 0.0 | 10.03 Comm | 0.10104 | 0.10104 | 0.10104 | 0.0 | 4.92 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.03 Other | | 0.1567 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 Neighbor list builds = 140 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074184 -2209.5539 -2209.5539 7.2770406 20.819839 6.3987077 -5.3874246 -2209.5539 0 1074200 -2209.5541 -2209.5541 -1.1188113 20.312454 -2.123435 -21.545453 -2209.5541 0 1074300 -2209.5541 -2209.5541 -43.982784 -21.094037 -104.89348 -5.9608374 -2209.5541 0 1074400 -2209.5541 -2209.5541 7.7356559 4.3190576 10.828087 8.0598234 -2209.5541 0 1074500 -2209.5541 -2209.5541 -1.1151411 0.9368998 2.4465332 -6.7288564 -2209.5541 0 1074600 -2209.5541 -2209.5541 0.014756489 0.0027359277 0.20509798 -0.16356444 -2209.5541 0 1074674 -2209.5541 -2209.5541 0.00075459601 -0.0013333324 0.0060320203 -0.0024348999 -2209.5541 0 Loop time of 1.65444 on 1 procs for 490 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.55391304 -2209.55408828 -2209.55408828 Force two-norm initial, final = 0.217318 9.67967e-06 Force max component initial, final = 0.076588 5.75019e-06 Final line search alpha, max atom move = 1 5.75019e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.275 | 1.275 | 1.275 | 0.0 | 77.06 Neigh | 0.19473 | 0.19473 | 0.19473 | 0.0 | 11.77 Comm | 0.059902 | 0.059902 | 0.059902 | 0.0 | 3.62 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.03 Other | | 0.1242 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 92 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074674 -2209.7061 -2209.7061 -861.4622 294.90233 -45.703336 -2833.5856 -2209.7061 0 1074700 -2209.7083 -2209.7083 486.97427 382.64414 971.28543 106.99323 -2209.7083 0 1074800 -2209.7085 -2209.7085 16.02237 5.6563345 19.297848 23.112927 -2209.7085 0 1074900 -2209.7085 -2209.7085 2.0398658 0.066944914 1.5694355 4.4832169 -2209.7085 0 1075000 -2209.7085 -2209.7085 1.8785439 5.2044869 -0.74875096 1.1798957 -2209.7085 0 1075100 -2209.7085 -2209.7085 0.0068531055 0.0098048995 -0.087440929 0.098195346 -2209.7085 0 1075200 -2209.7085 -2209.7085 -0.0060207266 -0.0078609569 -0.0056834012 -0.0045178215 -2209.7085 0 1075238 -2209.7085 -2209.7085 0.019428668 0.056021579 -0.012572888 0.014837313 -2209.7085 0 Loop time of 2.08042 on 1 procs for 564 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.70609015 -2209.70854428 -2209.70854428 Force two-norm initial, final = 2.8291 5.67348e-05 Force max component initial, final = 2.7012 5.34001e-05 Final line search alpha, max atom move = 1 5.34001e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5102 | 1.5102 | 1.5102 | 0.0 | 72.59 Neigh | 0.33277 | 0.33277 | 0.33277 | 0.0 | 16.00 Comm | 0.086761 | 0.086761 | 0.086761 | 0.0 | 4.17 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.03 Other | | 0.1499 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59636 ave 59636 max 59636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59636 Ave neighs/atom = 514.103 Neighbor list builds = 168 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075238 -2210.009 -2210.009 -1733.17 528.65282 -31.90109 -5696.2617 -2210.009 0 1075300 -2210.018 -2210.018 -87.434732 -138.31691 7.6754813 -131.66276 -2210.018 0 1075400 -2210.0183 -2210.0183 19.06667 -3.3316317 34.161576 26.370064 -2210.0183 0 1075500 -2210.0183 -2210.0183 -23.38013 8.5391513 -43.850468 -34.829074 -2210.0183 0 1075600 -2210.0183 -2210.0183 -3.2276433 -1.9831811 -2.9379707 -4.7617781 -2210.0183 0 1075700 -2210.0183 -2210.0183 0.018314364 0.45724023 -0.24828655 -0.15401059 -2210.0183 0 1075800 -2210.0183 -2210.0183 0.16933889 0.28952588 0.18667269 0.031818101 -2210.0183 0 1075900 -2210.0183 -2210.0183 -0.053831895 -0.09042645 -0.14443545 0.073366217 -2210.0183 0 1076000 -2210.0183 -2210.0183 -0.014907733 -0.017879471 -0.051602114 0.024758384 -2210.0183 0 1076100 -2210.0183 -2210.0183 -6.7476653e-05 -0.00010335022 -0.00010746954 8.3897965e-06 -2210.0183 0 1076200 -2210.0183 -2210.0183 -1.3926799e-06 -1.4362951e-06 3.7245648e-06 -6.4663092e-06 -2210.0183 0 1076300 -2210.0183 -2210.0183 -3.7532188e-08 3.346839e-09 4.0093391e-08 -1.5603679e-07 -2210.0183 0 1076306 -2210.0183 -2210.0183 -3.8866785e-08 1.7500126e-08 -2.2014675e-07 8.6046271e-08 -2210.0183 0 Loop time of 3.52826 on 1 procs for 1068 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.00898431 -2210.01828839 -2210.01828839 Force two-norm initial, final = 5.66217 2.35705e-10 Force max component initial, final = 5.42975 2.0982e-10 Final line search alpha, max atom move = 1 2.0982e-10 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7775 | 2.7775 | 2.7775 | 0.0 | 78.72 Neigh | 0.29996 | 0.29996 | 0.29996 | 0.0 | 8.50 Comm | 0.14725 | 0.14725 | 0.14725 | 0.0 | 4.17 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.01 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.03 Other | | 0.302 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59636 ave 59636 max 59636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59636 Ave neighs/atom = 514.103 Neighbor list builds = 144 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076306 -2210.4675 -2210.4675 -2598.9434 720.35007 -91.341132 -8425.8392 -2210.4675 0 1076400 -2210.488 -2210.488 -97.326738 -158.33731 -5.6778244 -127.96508 -2210.488 0 1076500 -2210.4882 -2210.4882 -0.70882598 -2.9074601 -44.182544 44.963526 -2210.4882 0 1076600 -2210.4882 -2210.4882 -0.72463277 8.5471924 -10.501086 -0.2200044 -2210.4882 0 1076700 -2210.4882 -2210.4882 -0.08817532 -0.39999514 -0.072061681 0.20753086 -2210.4882 0 1076800 -2210.4882 -2210.4882 -0.35244579 -0.52371972 -0.57754873 0.043931096 -2210.4882 0 1076900 -2210.4882 -2210.4882 -0.11854414 -0.1288158 0.18201024 -0.40882686 -2210.4882 0 1077000 -2210.4882 -2210.4882 -0.011604125 -0.063337548 0.0175561 0.010969071 -2210.4882 0 1077047 -2210.4882 -2210.4882 8.7238993e-05 -7.6371483e-05 -0.00034013214 0.0006782206 -2210.4882 0 Loop time of 2.68116 on 1 procs for 741 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 = -2210.46754758 -2210.48824293 -2210.48824293 Force two-norm initial, final = 8.37124 3.95074e-06 Force max component initial, final = 8.03048 8.02984e-07 Final line search alpha, max atom move = 1 8.02984e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8693 | 1.8693 | 1.8693 | 0.0 | 69.72 Neigh | 0.46606 | 0.46606 | 0.46606 | 0.0 | 17.38 Comm | 0.14216 | 0.14216 | 0.14216 | 0.0 | 5.30 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.03 Other | | 0.2026 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59608 ave 59608 max 59608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59608 Ave neighs/atom = 513.862 Neighbor list builds = 219 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077047 -2211.0885 -2211.0885 -3464.5932 903.6128 -145.91762 -11151.475 -2211.0885 0 1077100 -2211.1232 -2211.1232 -267.57763 -488.87475 -702.18523 388.32709 -2211.1232 0 1077200 -2211.1252 -2211.1252 -35.813578 -27.183116 -52.39482 -27.862798 -2211.1252 0 1077300 -2211.1253 -2211.1253 3.9532931 6.351614 5.0991375 0.40912763 -2211.1253 0 1077400 -2211.1253 -2211.1253 7.9789778 23.167106 -7.2536066 8.0234345 -2211.1253 0 1077500 -2211.1253 -2211.1253 -1.5651675 -3.0016152 0.56586369 -2.2597509 -2211.1253 0 1077600 -2211.1253 -2211.1253 1.2670049 0.21489926 2.3019517 1.2841638 -2211.1253 0 1077700 -2211.1253 -2211.1253 -0.12949841 -0.21408121 0.34005941 -0.51447342 -2211.1253 0 1077800 -2211.1253 -2211.1253 -0.39574902 0.065657098 -0.39469778 -0.85820638 -2211.1253 0 1077900 -2211.1253 -2211.1253 -0.13930434 -0.20487248 -0.21140499 -0.0016355466 -2211.1253 0 1078000 -2211.1253 -2211.1253 0.3197692 0.32272032 0.29460922 0.34197807 -2211.1253 0 1078082 -2211.1253 -2211.1253 0.0032875751 0.022029994 0.022775893 -0.034943162 -2211.1253 0 Loop time of 3.4297 on 1 procs for 1035 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.08854433 -2211.12527924 -2211.12527924 Force two-norm initial, final = 11.0751 0.000104856 Force max component initial, final = 10.626 3.32964e-05 Final line search alpha, max atom move = 1 3.32964e-05 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7143 | 2.7143 | 2.7143 | 0.0 | 79.14 Neigh | 0.38038 | 0.38038 | 0.38038 | 0.0 | 11.09 Comm | 0.096012 | 0.096012 | 0.096012 | 0.0 | 2.80 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.013309 | 0.013309 | 0.013309 | 0.0 | 0.39 Other | | 0.2254 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 161 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078082 -2211.8796 -2211.8796 -4340.7541 980.60027 -173.93309 -13828.93 -2211.8796 0 1078100 -2211.9284 -2211.9284 -9.8134045 -42.532388 -283.67628 296.76845 -2211.9284 0 1078200 -2211.937 -2211.937 150.4049 -140.62979 270.23556 321.60892 -2211.937 0 1078300 -2211.9373 -2211.9373 26.272471 -13.139849 -9.1222002 101.07946 -2211.9373 0 1078400 -2211.9373 -2211.9373 0.8560939 17.627874 -0.12134218 -14.93825 -2211.9373 0 1078500 -2211.9373 -2211.9373 -3.6205857 2.0430541 -2.4156327 -10.489178 -2211.9373 0 1078600 -2211.9373 -2211.9373 -0.1718137 0.081521836 0.93821967 -1.5351826 -2211.9373 0 1078700 -2211.9373 -2211.9373 -0.96600395 -1.0346185 -1.2528415 -0.61055178 -2211.9373 0 1078800 -2211.9373 -2211.9373 0.0091910907 0.013465579 0.0043790025 0.0097286905 -2211.9373 0 1078900 -2211.9373 -2211.9373 7.5097204e-05 4.5569938e-05 9.7235556e-05 8.2486119e-05 -2211.9373 0 1078915 -2211.9373 -2211.9373 -3.0105251e-05 -6.7848824e-05 -1.3121017e-05 -9.3459125e-06 -2211.9373 0 Loop time of 2.95031 on 1 procs for 833 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.87961518 -2211.93727989 -2211.93727989 Force two-norm initial, final = 13.726 1.07802e-07 Force max component initial, final = 13.1736 6.46084e-08 Final line search alpha, max atom move = 1 6.46084e-08 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0818 | 2.0818 | 2.0818 | 0.0 | 70.56 Neigh | 0.49894 | 0.49894 | 0.49894 | 0.0 | 16.91 Comm | 0.10637 | 0.10637 | 0.10637 | 0.0 | 3.61 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.03 Other | | 0.2621 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59643 ave 59643 max 59643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59643 Ave neighs/atom = 514.164 Neighbor list builds = 222 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078915 -2212.8497 -2212.8497 -5198.5519 1009.697 -168.78582 -16436.567 -2212.8497 0 1079000 -2212.9316 -2212.9316 178.16796 27.280325 726.259 -219.03544 -2212.9316 0 1079100 -2212.9327 -2212.9327 -28.028863 -13.527251 -59.801981 -10.757358 -2212.9327 0 1079200 -2212.9328 -2212.9328 -2.859518 2.3030097 -2.3894918 -8.492072 -2212.9328 0 1079300 -2212.9328 -2212.9328 2.4881043 0.80297536 4.537442 2.1238954 -2212.9328 0 1079398 -2212.9328 -2212.9328 0.042889725 0.23293905 0.010827951 -0.11509783 -2212.9328 0 Loop time of 1.98375 on 1 procs for 483 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 = -2212.84970626 -2212.9327827 -2212.9327827 Force two-norm initial, final = 16.308 0.000270355 Force max component initial, final = 15.6521 0.000221718 Final line search alpha, max atom move = 1 0.000221718 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2704 | 1.2704 | 1.2704 | 0.0 | 64.04 Neigh | 0.46039 | 0.46039 | 0.46039 | 0.0 | 23.21 Comm | 0.10606 | 0.10606 | 0.10606 | 0.0 | 5.35 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.00 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.03 Other | | 0.1462 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59678 ave 59678 max 59678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59678 Ave neighs/atom = 514.466 Neighbor list builds = 248 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079398 -2214.0051 -2214.0051 -6079.712 889.27337 -164.98108 -18963.428 -2214.0051 0 1079400 -2214.0116 -2214.0116 -3128.1898 -4743.953 -4579.4848 -61.131485 -2214.0116 0 1079500 -2214.117 -2214.117 240.74989 33.3127 632.62203 56.314933 -2214.117 0 1079600 -2214.118 -2214.118 -31.705457 -37.892251 -18.960481 -38.26364 -2214.118 0 1079700 -2214.1181 -2214.1181 29.626004 26.037077 29.670665 33.170269 -2214.1181 0 1079800 -2214.1181 -2214.1181 -0.24981012 -0.19072706 -0.039626358 -0.51907695 -2214.1181 0 1079900 -2214.1181 -2214.1181 0.086579517 0.19317913 0.021905551 0.044653867 -2214.1181 0 1080000 -2214.1181 -2214.1181 -0.054837344 -0.038690454 -0.11427863 -0.011542945 -2214.1181 0 1080100 -2214.1181 -2214.1181 -0.028089729 -0.048403282 -0.046607765 0.01074186 -2214.1181 0 1080120 -2214.1181 -2214.1181 -0.003774349 -0.014035341 -0.016096006 0.0188083 -2214.1181 0 Loop time of 2.81744 on 1 procs for 722 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.0050964 -2214.11806454 -2214.11806454 Force two-norm initial, final = 18.8046 4.10313e-05 Force max component initial, final = 18.0508 1.79033e-05 Final line search alpha, max atom move = 1 1.79033e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8545 | 1.8545 | 1.8545 | 0.0 | 65.82 Neigh | 0.61179 | 0.61179 | 0.61179 | 0.0 | 21.71 Comm | 0.12688 | 0.12688 | 0.12688 | 0.0 | 4.50 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.016502 | 0.016502 | 0.016502 | 0.0 | 0.59 Other | | 0.2076 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 270 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080120 -2215.3492 -2215.3492 -6866.4384 697.19847 -75.12345 -21221.39 -2215.3492 0 1080200 -2215.4917 -2215.4917 137.66215 738.94016 -421.89507 95.941362 -2215.4917 0 1080300 -2215.4937 -2215.4937 31.79678 193.67528 -43.907102 -54.377834 -2215.4937 0 1080400 -2215.4937 -2215.4937 -70.771194 -70.271073 -1.8291249 -140.21338 -2215.4937 0 1080500 -2215.4937 -2215.4937 -8.1639025 6.3617759 -7.1432476 -23.710236 -2215.4937 0 1080600 -2215.4937 -2215.4937 0.4495471 -2.9879853 8.4146526 -4.078026 -2215.4937 0 1080700 -2215.4937 -2215.4937 -0.049902905 0.41620411 0.16923693 -0.73514976 -2215.4937 0 1080758 -2215.4937 -2215.4937 0.0030980296 0.0099740103 -0.00041947561 -0.00026044603 -2215.4937 0 Loop time of 2.45155 on 1 procs for 638 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.3492175 -2215.4937446 -2215.4937446 Force two-norm initial, final = 21.0419 2.2945e-05 Force max component initial, final = 20.1903 9.48358e-06 Final line search alpha, max atom move = 1 9.48358e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.612 | 1.612 | 1.612 | 0.0 | 65.75 Neigh | 0.55246 | 0.55246 | 0.55246 | 0.0 | 22.54 Comm | 0.07577 | 0.07577 | 0.07577 | 0.0 | 3.09 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.03 Other | | 0.2105 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59822 ave 59822 max 59822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59822 Ave neighs/atom = 515.707 Neighbor list builds = 268 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080758 -2216.8701 -2216.8701 -7645.0274 267.25181 13.327109 -23215.661 -2216.8701 0 1080800 -2217.0351 -2217.0351 148.81969 -1932.9387 2162.3847 217.01305 -2217.0351 0 1080900 -2217.0455 -2217.0455 46.788267 80.81968 39.925106 19.620016 -2217.0455 0 1081000 -2217.0458 -2217.0458 -13.631734 -19.606225 -13.674883 -7.6140944 -2217.0458 0 1081100 -2217.0458 -2217.0458 -1.5091316 -0.08450814 -2.6132917 -1.829595 -2217.0458 0 1081200 -2217.0458 -2217.0458 0.23790081 0.62156643 -0.33166533 0.42380132 -2217.0458 0 1081201 -2217.0458 -2217.0458 -0.45882363 -0.025483926 -0.50672101 -0.84426596 -2217.0458 0 Loop time of 1.87649 on 1 procs for 443 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 = -2216.87008515 -2217.04584004 -2217.04584004 Force two-norm initial, final = 23.0117 0.00102935 Force max component initial, final = 22.0759 0.000802849 Final line search alpha, max atom move = 1 0.000802849 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2185 | 1.2185 | 1.2185 | 0.0 | 64.94 Neigh | 0.42505 | 0.42505 | 0.42505 | 0.0 | 22.65 Comm | 0.087028 | 0.087028 | 0.087028 | 0.0 | 4.64 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.03 Other | | 0.1453 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59822 ave 59822 max 59822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59822 Ave neighs/atom = 515.707 Neighbor list builds = 219 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 : 1081201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081201 -2218.5348 -2218.5348 -8149.2809 -366.78419 217.44916 -24298.508 -2218.5348 0 1081300 -2218.7319 -2218.7319 -415.72688 -626.96012 -234.39307 -385.82744 -2218.7319 0 1081400 -2218.7327 -2218.7327 -21.376842 -89.440619 15.825131 9.4849614 -2218.7327 0 1081500 -2218.7327 -2218.7327 -29.385526 -23.468535 18.615993 -83.304035 -2218.7327 0 1081600 -2218.7327 -2218.7327 2.1045522 2.1436036 12.50165 -8.3315976 -2218.7327 0 1081700 -2218.7327 -2218.7327 -1.0874806 -1.0805345 -1.1552886 -1.0266186 -2218.7327 0 1081800 -2218.7327 -2218.7327 1.2717746 0.99572574 2.2244617 0.59513654 -2218.7327 0 1081866 -2218.7327 -2218.7327 0.0038077879 -0.31601812 -0.25781161 0.5852531 -2218.7327 0 Loop time of 2.61989 on 1 procs for 665 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.53482427 -2218.73274683 -2218.73274683 Force two-norm initial, final = 24.1095 0.000738409 Force max component initial, final = 23.0922 0.000556231 Final line search alpha, max atom move = 1 0.000556231 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.704 | 1.704 | 1.704 | 0.0 | 65.04 Neigh | 0.57112 | 0.57112 | 0.57112 | 0.0 | 21.80 Comm | 0.13528 | 0.13528 | 0.13528 | 0.0 | 5.16 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.03 Other | | 0.2086 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59838 ave 59838 max 59838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59838 Ave neighs/atom = 515.845 Neighbor list builds = 277 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081866 -2220.2682 -2220.2682 -8285.1556 -1232.0676 643.4751 -24266.874 -2220.2682 0 1081900 -2220.4533 -2220.4533 471.22793 -681.16675 1820.3887 274.46185 -2220.4533 0 1082000 -2220.4694 -2220.4694 -177.45311 -666.15057 132.57327 1.2179677 -2220.4694 0 1082100 -2220.4698 -2220.4698 16.191731 0.83451832 34.538003 13.202672 -2220.4698 0 1082200 -2220.4698 -2220.4698 4.2436175 -31.489373 2.7522181 41.468007 -2220.4698 0 1082300 -2220.4698 -2220.4698 5.6090855 12.075341 5.4702135 -0.7182981 -2220.4698 0 1082400 -2220.4698 -2220.4698 0.43414344 -6.1126104 -2.016179 9.4312197 -2220.4698 0 1082500 -2220.4698 -2220.4698 0.025059318 0.035804313 -0.38538652 0.42476016 -2220.4698 0 1082503 -2220.4698 -2220.4698 1.0516626 0.14258049 1.4968358 1.5155716 -2220.4698 0 Loop time of 2.47959 on 1 procs for 637 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 = -2220.26821865 -2220.46982564 -2220.46982564 Force two-norm initial, final = 24.1321 0.00203287 Force max component initial, final = 23.0483 0.00143958 Final line search alpha, max atom move = 1 0.00143958 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7317 | 1.7317 | 1.7317 | 0.0 | 69.84 Neigh | 0.49137 | 0.49137 | 0.49137 | 0.0 | 19.82 Comm | 0.091659 | 0.091659 | 0.091659 | 0.0 | 3.70 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.03 Other | | 0.164 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 Neighbor list builds = 250 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082503 -2221.939 -2221.939 -7806.5977 -2287.2262 1369.724 -22502.291 -2221.939 0 1082600 -2222.1131 -2222.1131 381.17086 -384.59654 467.80219 1060.3069 -2222.1131 0 1082700 -2222.1144 -2222.1144 -7.5288172 -56.856824 51.221066 -16.950693 -2222.1144 0 1082800 -2222.1145 -2222.1145 -15.787408 -8.7154948 -59.292424 20.645696 -2222.1145 0 1082900 -2222.1145 -2222.1145 -8.6476428 -11.805344 -2.5666495 -11.570935 -2222.1145 0 1083000 -2222.1145 -2222.1145 1.2451353 1.2658252 2.7903276 -0.32074707 -2222.1145 0 1083100 -2222.1145 -2222.1145 -0.3458766 -0.39397041 -1.404184 0.76052462 -2222.1145 0 1083200 -2222.1145 -2222.1145 -7.7707278e-05 0.056295153 0.08356016 -0.14008843 -2222.1145 0 1083300 -2222.1145 -2222.1145 2.3790341e-05 -0.00020570109 0.00018975647 8.7315646e-05 -2222.1145 0 1083349 -2222.1145 -2222.1145 2.6173324e-08 2.7386201e-07 -2.0773814e-07 1.2396099e-08 -2222.1145 0 Loop time of 3.30127 on 1 procs for 846 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.93897708 -2222.1144945 -2222.1144945 Force two-norm initial, final = 22.5067 5.08853e-10 Force max component initial, final = 21.3598 2.59799e-10 Final line search alpha, max atom move = 1 2.59799e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2241 | 2.2241 | 2.2241 | 0.0 | 67.37 Neigh | 0.70847 | 0.70847 | 0.70847 | 0.0 | 21.46 Comm | 0.12112 | 0.12112 | 0.12112 | 0.0 | 3.67 Output | 0.016122 | 0.016122 | 0.016122 | 0.0 | 0.49 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.03 Other | | 0.2304 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 314 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083349 -2223.3521 -2223.3521 -6547.7673 -3471.9452 2299.1909 -18470.547 -2223.3521 0 1083400 -2223.4664 -2223.4664 -971.36171 -502.05983 -485.15702 -1926.8683 -2223.4664 0 1083500 -2223.4703 -2223.4703 -68.943197 -45.008372 -152.85702 -8.9642028 -2223.4703 0 1083600 -2223.4704 -2223.4704 -28.864945 -37.71179 15.126856 -64.0099 -2223.4704 0 1083700 -2223.4704 -2223.4704 -4.4508185 -4.3656326 -4.1237976 -4.8630252 -2223.4704 0 1083800 -2223.4704 -2223.4704 3.9562991 -2.6883578 -0.58472122 15.141976 -2223.4704 0 1083900 -2223.4704 -2223.4704 0.76095995 0.26121776 1.2122735 0.8093886 -2223.4704 0 1084000 -2223.4704 -2223.4704 0.61008418 0.6551798 0.91899851 0.25607422 -2223.4704 0 1084100 -2223.4704 -2223.4704 0.55290168 0.63617081 1.2447931 -0.22225891 -2223.4704 0 1084200 -2223.4704 -2223.4704 0.0091606836 0.0074467106 0.0057714523 0.014263888 -2223.4704 0 1084212 -2223.4704 -2223.4704 0.0024953881 -7.8322565e-05 0.0049792177 0.0025852693 -2223.4704 0 Loop time of 3.17248 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 = -2223.35205408 -2223.47037549 -2223.47037549 Force two-norm initial, final = 18.7926 8.21731e-06 Force max component initial, final = 17.5236 4.7216e-06 Final line search alpha, max atom move = 1 4.7216e-06 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.249 | 2.249 | 2.249 | 0.0 | 70.89 Neigh | 0.46854 | 0.46854 | 0.46854 | 0.0 | 14.77 Comm | 0.12898 | 0.12898 | 0.12898 | 0.0 | 4.07 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.017145 | 0.017145 | 0.017145 | 0.0 | 0.54 Other | | 0.3085 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60039 ave 60039 max 60039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60039 Ave neighs/atom = 517.578 Neighbor list builds = 241 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084212 -2224.2908 -2224.2908 -4391.5301 -4547.419 3426.848 -12054.019 -2224.2908 0 1084300 -2224.3405 -2224.3405 -99.342906 -119.9624 -488.39452 310.3282 -2224.3405 0 1084400 -2224.341 -2224.341 6.1634712 12.919294 7.1257606 -1.5546405 -2224.341 0 1084500 -2224.341 -2224.341 -3.8377695 -0.13508541 -7.3304858 -4.0477374 -2224.341 0 1084600 -2224.341 -2224.341 -3.2356323 -4.2352713 -4.0294787 -1.4421469 -2224.341 0 1084700 -2224.341 -2224.341 0.14354511 0.1749765 0.017027814 0.23863102 -2224.341 0 1084800 -2224.341 -2224.341 -0.0014718961 -0.00072058816 -0.0039519603 0.00025686022 -2224.341 0 1084900 -2224.341 -2224.341 0.00024068655 -0.00092668519 0.00067424182 0.00097450304 -2224.341 0 1085000 -2224.341 -2224.341 -1.0808199e-07 2.5195948e-08 -1.6454519e-07 -1.8489672e-07 -2224.341 0 1085063 -2224.341 -2224.341 -2.3652572e-07 -2.1295131e-07 -2.3809644e-07 -2.5852942e-07 -2224.341 0 Loop time of 3.04793 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 = -2224.29076606 -2224.34099726 -2224.34099726 Force two-norm initial, final = 13.1597 3.95018e-10 Force max component initial, final = 11.4313 2.4519e-10 Final line search alpha, max atom move = 1 2.4519e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1521 | 2.1521 | 2.1521 | 0.0 | 70.61 Neigh | 0.50834 | 0.50834 | 0.50834 | 0.0 | 16.68 Comm | 0.088992 | 0.088992 | 0.088992 | 0.0 | 2.92 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.03 Other | | 0.2973 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60062 ave 60062 max 60062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60062 Ave neighs/atom = 517.776 Neighbor list builds = 226 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085063 -2224.6139 -2224.6139 -1418.8555 -5167.043 4662.1152 -3751.6388 -2224.6139 0 1085100 -2224.621 -2224.621 29.9557 449.10455 -46.626984 -312.61046 -2224.621 0 1085200 -2224.6214 -2224.6214 -10.659606 -67.271918 35.342409 -0.049308111 -2224.6214 0 1085300 -2224.6214 -2224.6214 -49.062595 -17.786521 -10.295767 -119.1055 -2224.6214 0 1085400 -2224.6215 -2224.6215 -5.298382 -14.97518 -3.1712261 2.2512598 -2224.6215 0 1085500 -2224.6215 -2224.6215 0.0039826077 -0.032047013 0.013549337 0.030445499 -2224.6215 0 1085600 -2224.6215 -2224.6215 0.00088370311 0.00069451692 0.00060923459 0.0013473578 -2224.6215 0 1085670 -2224.6215 -2224.6215 3.4885958e-05 0.00037624842 -9.3271342e-05 -0.00017831921 -2224.6215 0 Loop time of 2.29995 on 1 procs for 607 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 = -2224.61393313 -2224.62145711 -2224.62145711 Force two-norm initial, final = 7.61863 4.06207e-07 Force max component initial, final = 4.89883 3.56754e-07 Final line search alpha, max atom move = 1 3.56754e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5671 | 1.5671 | 1.5671 | 0.0 | 68.13 Neigh | 0.41698 | 0.41698 | 0.41698 | 0.0 | 18.13 Comm | 0.11826 | 0.11826 | 0.11826 | 0.0 | 5.14 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.03 Other | | 0.1968 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 Neighbor list builds = 198 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085670 -2224.3534 -2224.3534 1226.743 -5411.7413 5305.2227 3786.7478 -2224.3534 0 1085700 -2224.36 -2224.36 -179.93473 -134.17704 -85.567183 -320.05997 -2224.36 0 1085800 -2224.3604 -2224.3604 -0.21690725 -22.834358 82.451974 -60.268337 -2224.3604 0 1085900 -2224.3605 -2224.3605 11.016883 25.197146 -10.263397 18.116899 -2224.3605 0 1086000 -2224.3605 -2224.3605 -7.9813156 -30.438257 -6.9093105 13.403621 -2224.3605 0 1086100 -2224.3605 -2224.3605 1.658967 0.24283007 3.13385 1.600221 -2224.3605 0 1086200 -2224.3605 -2224.3605 1.0274752 -1.0603261 0.95950125 3.1832504 -2224.3605 0 1086300 -2224.3605 -2224.3605 -1.3985004 0.18371222 -2.4695989 -1.9096145 -2224.3605 0 1086346 -2224.3605 -2224.3605 -0.018781955 -0.30303438 0.1804307 0.06625781 -2224.3605 0 Loop time of 2.47489 on 1 procs for 676 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 = -2224.35340114 -2224.36047714 -2224.36047714 Force two-norm initial, final = 8.14396 0.000387632 Force max component initial, final = 5.1304 0.000287367 Final line search alpha, max atom move = 1 0.000287367 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6985 | 1.6985 | 1.6985 | 0.0 | 68.63 Neigh | 0.39303 | 0.39303 | 0.39303 | 0.0 | 15.88 Comm | 0.11005 | 0.11005 | 0.11005 | 0.0 | 4.45 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.03 Other | | 0.2724 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 191 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 : 1086346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086346 -2223.6924 -2223.6924 3500.9651 -4872.5429 5595.8357 9779.6024 -2223.6924 0 1086400 -2223.7211 -2223.7211 163.26684 -173.36397 405.50416 257.66032 -2223.7211 0 1086500 -2223.7221 -2223.7221 -28.529467 -27.353048 -19.908548 -38.326804 -2223.7221 0 1086600 -2223.7221 -2223.7221 -4.9469593 11.557688 -2.3799564 -24.01861 -2223.7221 0 1086700 -2223.7221 -2223.7221 1.0626328 1.2674918 1.0329221 0.88748461 -2223.7221 0 1086800 -2223.7221 -2223.7221 0.28463437 -0.76325514 1.9492765 -0.33211819 -2223.7221 0 1086900 -2223.7221 -2223.7221 0.1016703 0.24703823 -0.081216278 0.13918895 -2223.7221 0 1087000 -2223.7221 -2223.7221 0.017947084 -0.030224346 0.05157366 0.032491939 -2223.7221 0 1087082 -2223.7221 -2223.7221 0.010905407 0.01141934 0.0066601729 0.014636708 -2223.7221 0 Loop time of 2.62987 on 1 procs for 736 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.69239448 -2223.72212448 -2223.72212448 Force two-norm initial, final = 12.0135 1.90643e-05 Force max component initial, final = 9.27181 1.38759e-05 Final line search alpha, max atom move = 1 1.38759e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8096 | 1.8096 | 1.8096 | 0.0 | 68.81 Neigh | 0.44795 | 0.44795 | 0.44795 | 0.0 | 17.03 Comm | 0.14134 | 0.14134 | 0.14134 | 0.0 | 5.37 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.03 Other | | 0.23 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 198 Dangerous builds = 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 : 1087082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087082 -2222.8511 -2222.8511 4560.6905 -4311.8707 5305.4342 12688.508 -2222.8511 0 1087100 -2222.8921 -2222.8921 -1842.2241 -1228.8305 -1894.9837 -2402.8581 -2222.8921 0 1087200 -2222.8988 -2222.8988 -55.873781 -115.97721 -54.081629 2.4374991 -2222.8988 0 1087300 -2222.8989 -2222.8989 7.7476017 16.08307 0.10141154 7.0583234 -2222.8989 0 1087400 -2222.8989 -2222.8989 -6.4738128 -22.982413 0.24879938 3.3121751 -2222.8989 0 1087500 -2222.8989 -2222.8989 5.1666434 3.9203686 17.247631 -5.6680692 -2222.8989 0 1087600 -2222.8989 -2222.8989 -0.049870136 -0.034677247 -0.1011847 -0.013748456 -2222.8989 0 1087700 -2222.8989 -2222.8989 -0.014586736 -0.016120613 -0.0275768 -6.2794553e-05 -2222.8989 0 1087798 -2222.8989 -2222.8989 -0.012917968 -0.019633569 -0.0059263373 -0.013193997 -2222.8989 0 Loop time of 2.54906 on 1 procs for 716 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.85114485 -2222.89890488 -2222.89890488 Force two-norm initial, final = 14.1974 2.77655e-05 Force max component initial, final = 12.0319 1.86257e-05 Final line search alpha, max atom move = 1 1.86257e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8612 | 1.8612 | 1.8612 | 0.0 | 73.02 Neigh | 0.39499 | 0.39499 | 0.39499 | 0.0 | 15.50 Comm | 0.075618 | 0.075618 | 0.075618 | 0.0 | 2.97 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.03 Other | | 0.2163 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59966 ave 59966 max 59966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59966 Ave neighs/atom = 516.948 Neighbor list builds = 192 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087798 -2221.9964 -2221.9964 4758.0529 -3613.1914 4658.7176 13228.632 -2221.9964 0 1087800 -2222.0002 -2222.0002 315.7715 2483.9701 832.28902 -2368.9446 -2222.0002 0 1087900 -2222.0468 -2222.0468 -5.8617157 -25.261594 -4.0572253 11.733672 -2222.0468 0 1088000 -2222.0474 -2222.0474 -3.9380818 1.5625123 -19.706559 6.3298018 -2222.0474 0 1088100 -2222.0474 -2222.0474 -4.8892587 -6.7767851 -8.4929774 0.60198643 -2222.0474 0 1088200 -2222.0474 -2222.0474 0.54088858 1.9313124 0.77875474 -1.0874014 -2222.0474 0 1088300 -2222.0474 -2222.0474 0.025982969 -0.057526031 0.60810207 -0.47262713 -2222.0474 0 1088400 -2222.0474 -2222.0474 0.0036540276 0.035021112 -0.013452779 -0.01060625 -2222.0474 0 1088500 -2222.0474 -2222.0474 -0.0055359645 -0.0015395827 -0.0057763047 -0.0092920062 -2222.0474 0 1088597 -2222.0474 -2222.0474 1.5721682e-06 -8.8154135e-07 3.4909533e-07 5.2489508e-06 -2222.0474 0 Loop time of 2.83801 on 1 procs for 799 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.99636723 -2222.0473897 -2222.0473897 Force two-norm initial, final = 14.3038 5.59606e-09 Force max component initial, final = 12.5473 4.97832e-09 Final line search alpha, max atom move = 1 4.97832e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.043 | 2.043 | 2.043 | 0.0 | 71.99 Neigh | 0.44553 | 0.44553 | 0.44553 | 0.0 | 15.70 Comm | 0.11174 | 0.11174 | 0.11174 | 0.0 | 3.94 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.03 Other | | 0.2366 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 198 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088597 -2221.2285 -2221.2285 4429.3856 -2901.627 3923.1787 12266.605 -2221.2285 0 1088600 -2221.2343 -2221.2343 4593.2138 2248.8397 712.45416 10818.348 -2221.2343 0 1088700 -2221.2708 -2221.2708 -25.597073 -87.988892 31.718189 -20.520517 -2221.2708 0 1088800 -2221.2711 -2221.2711 -41.312168 16.971935 -48.779074 -92.129365 -2221.2711 0 1088900 -2221.2712 -2221.2712 3.4344144 -6.293617 9.4809916 7.1158685 -2221.2712 0 1089000 -2221.2712 -2221.2712 -0.18736341 -0.56361075 -0.4103088 0.41182931 -2221.2712 0 1089100 -2221.2712 -2221.2712 0.07082033 -0.12981851 0.03356597 0.30871353 -2221.2712 0 1089200 -2221.2712 -2221.2712 0.15872174 -0.08761238 0.066243094 0.49753452 -2221.2712 0 1089214 -2221.2712 -2221.2712 0.43426715 0.010361497 0.63711659 0.65532337 -2221.2712 0 Loop time of 2.35435 on 1 procs for 617 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 = -2221.22849818 -2221.27115679 -2221.27115679 Force two-norm initial, final = 13.0419 0.00102036 Force max component initial, final = 11.6379 0.00062171 Final line search alpha, max atom move = 1 0.00062171 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5495 | 1.5495 | 1.5495 | 0.0 | 65.82 Neigh | 0.49832 | 0.49832 | 0.49832 | 0.0 | 21.17 Comm | 0.08817 | 0.08817 | 0.08817 | 0.0 | 3.74 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.03 Other | | 0.2175 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59911 ave 59911 max 59911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59911 Ave neighs/atom = 516.474 Neighbor list builds = 228 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089214 -2220.602 -2220.602 3601.4078 -2194.2515 2991.2191 10007.256 -2220.602 0 1089300 -2220.6303 -2220.6303 -1075.3943 -211.0384 -657.15941 -2357.985 -2220.6303 0 1089400 -2220.6311 -2220.6311 62.470462 81.337248 -22.782952 128.85709 -2220.6311 0 1089500 -2220.6311 -2220.6311 6.5466717 9.6211696 8.9565432 1.0623024 -2220.6311 0 1089600 -2220.6311 -2220.6311 2.0507143 2.8676227 1.9481073 1.3364127 -2220.6311 0 1089700 -2220.6311 -2220.6311 -0.1257851 0.083142564 -0.26566918 -0.19482869 -2220.6311 0 1089800 -2220.6311 -2220.6311 -0.014414639 -0.011800459 -0.025511637 -0.0059318215 -2220.6311 0 1089900 -2220.6311 -2220.6311 -0.034406522 -0.063000642 -0.0092211886 -0.030997737 -2220.6311 0 1090000 -2220.6311 -2220.6311 -7.7787704e-05 0.00055615647 0.00030424963 -0.0010937692 -2220.6311 0 1090080 -2220.6311 -2220.6311 -2.4828878e-07 -7.3699182e-07 4.5865178e-07 -4.665263e-07 -2220.6311 0 Loop time of 3.11434 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 = -2220.60201577 -2220.63107037 -2220.63107037 Force two-norm initial, final = 10.559 1.8083e-09 Force max component initial, final = 9.49671 6.99583e-10 Final line search alpha, max atom move = 1 6.99583e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2503 | 2.2503 | 2.2503 | 0.0 | 72.26 Neigh | 0.47986 | 0.47986 | 0.47986 | 0.0 | 15.41 Comm | 0.08911 | 0.08911 | 0.08911 | 0.0 | 2.86 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.03 Other | | 0.2939 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59854 ave 59854 max 59854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59854 Ave neighs/atom = 515.983 Neighbor list builds = 209 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090080 -2220.1444 -2220.1444 2644.1786 -1550.0965 2110.185 7372.4472 -2220.1444 0 1090100 -2220.1581 -2220.1581 1514.3986 624.66496 1887.8054 2030.7253 -2220.1581 0 1090200 -2220.1602 -2220.1602 -26.855857 -6.1798337 -29.76276 -44.624977 -2220.1602 0 1090300 -2220.1603 -2220.1603 17.768226 11.971433 40.576778 0.75646805 -2220.1603 0 1090400 -2220.1603 -2220.1603 0.57087989 -0.80720398 0.97903743 1.5408062 -2220.1603 0 1090500 -2220.1603 -2220.1603 -0.2634763 -0.3738927 -0.21782532 -0.19871088 -2220.1603 0 1090600 -2220.1603 -2220.1603 0.0037674893 0.24965748 -0.093714177 -0.14464083 -2220.1603 0 1090700 -2220.1603 -2220.1603 0.00067555234 -0.0066801876 0.0041631012 0.0045437435 -2220.1603 0 1090800 -2220.1603 -2220.1603 0.0010594144 0.0010119385 0.0010916593 0.0010746454 -2220.1603 0 1090856 -2220.1603 -2220.1603 -2.0276527e-07 -2.4561609e-07 -6.0793991e-08 -3.0188572e-07 -2220.1603 0 Loop time of 2.69842 on 1 procs for 776 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.14443501 -2220.16032245 -2220.16032245 Force two-norm initial, final = 7.74206 5.15679e-10 Force max component initial, final = 6.99779 2.86539e-10 Final line search alpha, max atom move = 1 2.86539e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1056 | 2.1056 | 2.1056 | 0.0 | 78.03 Neigh | 0.31035 | 0.31035 | 0.31035 | 0.0 | 11.50 Comm | 0.086263 | 0.086263 | 0.086263 | 0.0 | 3.20 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.03 Other | | 0.1952 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59823 ave 59823 max 59823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59823 Ave neighs/atom = 515.716 Neighbor list builds = 175 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090856 -2219.8699 -2219.8699 1568.5039 -956.76249 1225.7087 4436.5655 -2219.8699 0 1090900 -2219.8755 -2219.8755 -366.29565 181.93895 -1124.0253 -156.80059 -2219.8755 0 1091000 -2219.8758 -2219.8758 2.6756413 -36.502544 45.815752 -1.2862842 -2219.8758 0 1091100 -2219.8758 -2219.8758 2.0005184 0.27996457 3.8529845 1.868606 -2219.8758 0 1091200 -2219.8758 -2219.8758 -0.32538297 -0.94048077 0.030420413 -0.066088554 -2219.8758 0 1091300 -2219.8758 -2219.8758 1.068231 0.36959632 2.951373 -0.11627623 -2219.8758 0 1091338 -2219.8758 -2219.8758 0.30667837 0.6921527 0.0360534 0.19182901 -2219.8758 0 Loop time of 1.65221 on 1 procs for 482 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 = -2219.86988418 -2219.87584746 -2219.87584746 Force two-norm initial, final = 4.65735 0.000727122 Force max component initial, final = 4.21177 0.000657159 Final line search alpha, max atom move = 1 0.000657159 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1159 | 1.1159 | 1.1159 | 0.0 | 67.54 Neigh | 0.29019 | 0.29019 | 0.29019 | 0.0 | 17.56 Comm | 0.081923 | 0.081923 | 0.081923 | 0.0 | 4.96 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.03 Other | | 0.1636 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59807 ave 59807 max 59807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59807 Ave neighs/atom = 515.578 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 : 1091338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091338 -2219.7835 -2219.7835 543.60613 -293.45655 457.70073 1466.5742 -2219.7835 0 1091400 -2219.7843 -2219.7843 32.977337 21.038361 47.394325 30.499326 -2219.7843 0 1091500 -2219.7843 -2219.7843 21.023157 60.517995 48.407493 -45.856018 -2219.7843 0 1091600 -2219.7843 -2219.7843 -0.40728335 0.033268723 -2.275731 1.0206122 -2219.7843 0 1091691 -2219.7843 -2219.7843 0.2374588 0.49747692 0.41412271 -0.19922325 -2219.7843 0 Loop time of 0.744422 on 1 procs for 353 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 = -2219.78346641 -2219.78429971 -2219.78429971 Force two-norm initial, final = 1.56481 0.000876311 Force max component initial, final = 1.3924 0.000472334 Final line search alpha, max atom move = 1 0.000472334 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47125 | 0.47125 | 0.47125 | 0.0 | 63.30 Neigh | 0.17414 | 0.17414 | 0.17414 | 0.0 | 23.39 Comm | 0.029326 | 0.029326 | 0.029326 | 0.0 | 3.94 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.05 Other | | 0.06924 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59799 ave 59799 max 59799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59799 Ave neighs/atom = 515.509 Neighbor list builds = 148 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091691 -2219.8865 -2219.8865 -555.31165 275.33668 -395.05164 -1546.22 -2219.8865 0 1091700 -2219.8872 -2219.8872 -629.60906 -15.286586 -765.56827 -1107.9723 -2219.8872 0 1091800 -2219.8875 -2219.8875 -4.2303253 -1.5274613 -7.2757239 -3.8877907 -2219.8875 0 1091900 -2219.8875 -2219.8875 1.509824 2.226409 0.81250942 1.4905535 -2219.8875 0 1092000 -2219.8875 -2219.8875 1.0459172 2.2142524 0.86411565 0.059383569 -2219.8875 0 1092100 -2219.8875 -2219.8875 -0.068658724 -0.099809739 -0.056261498 -0.049904935 -2219.8875 0 1092200 -2219.8875 -2219.8875 -0.00021532452 8.6003063e-05 0.00024722807 -0.0009792047 -2219.8875 0 1092300 -2219.8875 -2219.8875 -3.41653e-05 -5.7762224e-05 -1.0388296e-05 -3.4345379e-05 -2219.8875 0 1092309 -2219.8875 -2219.8875 3.1544176e-06 2.8094223e-06 1.9326624e-06 4.7211681e-06 -2219.8875 0 Loop time of 2.06162 on 1 procs for 618 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.88654892 -2219.88746581 -2219.88746581 Force two-norm initial, final = 1.61867 8.79338e-09 Force max component initial, final = 1.46806 4.48254e-09 Final line search alpha, max atom move = 1 4.48254e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4974 | 1.4974 | 1.4974 | 0.0 | 72.63 Neigh | 0.24624 | 0.24624 | 0.24624 | 0.0 | 11.94 Comm | 0.083352 | 0.083352 | 0.083352 | 0.0 | 4.04 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.03 Other | | 0.2337 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 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 : 1092309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092309 -2220.1776 -2220.1776 -1539.1083 966.27619 -1196.9385 -4386.6627 -2220.1776 0 1092400 -2220.1835 -2220.1835 139.61002 341.49059 29.937198 47.402281 -2220.1835 0 1092500 -2220.1836 -2220.1836 -5.8331544 -1.0781293 -8.9782043 -7.4431294 -2220.1836 0 1092600 -2220.1836 -2220.1836 -1.1221983 9.3235858 -10.787106 -1.9030751 -2220.1836 0 1092700 -2220.1836 -2220.1836 -1.4013935 -0.52832143 -2.3474838 -1.3283751 -2220.1836 0 1092800 -2220.1836 -2220.1836 -0.4144429 -1.9149483 0.40289157 0.26872802 -2220.1836 0 1092844 -2220.1836 -2220.1836 0.0033570803 -0.001544446 -0.0072134614 0.018829148 -2220.1836 0 Loop time of 1.98851 on 1 procs for 535 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.17757765 -2220.18362106 -2220.18362106 Force two-norm initial, final = 4.60092 0.000119588 Force max component initial, final = 4.16478 2.70976e-05 Final line search alpha, max atom move = 1 2.70976e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3814 | 1.3814 | 1.3814 | 0.0 | 69.47 Neigh | 0.42172 | 0.42172 | 0.42172 | 0.0 | 21.21 Comm | 0.068594 | 0.068594 | 0.068594 | 0.0 | 3.45 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.03 Other | | 0.1161 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 180 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092844 -2220.6501 -2220.6501 -2488.5528 1554.9407 -1993.5514 -7027.0478 -2220.6501 0 1092900 -2220.6652 -2220.6652 258.83686 397.41076 147.51313 231.58668 -2220.6652 0 1093000 -2220.6656 -2220.6656 -52.42862 -82.894214 -42.066334 -32.325311 -2220.6656 0 1093100 -2220.6656 -2220.6656 -1.9197309 8.8998111 -5.8485965 -8.8104074 -2220.6656 0 1093200 -2220.6656 -2220.6656 -0.75696252 -0.54724783 -0.84567423 -0.87796549 -2220.6656 0 1093300 -2220.6656 -2220.6656 0.121811 0.215946 0.10948462 0.040002389 -2220.6656 0 1093396 -2220.6656 -2220.6656 0.0056713736 0.012109299 0.003654818 0.0012500037 -2220.6656 0 Loop time of 1.93198 on 1 procs for 552 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.65008599 -2220.6656329 -2220.6656329 Force two-norm initial, final = 7.3863 1.5086e-05 Force max component initial, final = 6.67097 1.14934e-05 Final line search alpha, max atom move = 1 1.14934e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3676 | 1.3676 | 1.3676 | 0.0 | 70.79 Neigh | 0.31476 | 0.31476 | 0.31476 | 0.0 | 16.29 Comm | 0.055037 | 0.055037 | 0.055037 | 0.0 | 2.85 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.016245 | 0.016245 | 0.016245 | 0.0 | 0.84 Other | | 0.1782 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 142 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093396 -2221.2881 -2221.2881 -3373.0941 2045.2437 -2779.2831 -9385.2429 -2221.2881 0 1093400 -2221.3027 -2221.3027 -1156.0394 2351.9445 4924.3082 -10744.371 -2221.3027 0 1093500 -2221.3156 -2221.3156 266.81145 107.88206 472.95431 219.59798 -2221.3156 0 1093600 -2221.316 -2221.316 16.946453 11.069266 16.038287 23.731806 -2221.316 0 1093700 -2221.316 -2221.316 -2.7659606 -0.98868071 7.617933 -14.927134 -2221.316 0 1093800 -2221.316 -2221.316 1.2661656 1.1298936 1.7918072 0.87679612 -2221.316 0 1093900 -2221.316 -2221.316 0.44933689 0.41505439 0.032175179 0.9007811 -2221.316 0 1094000 -2221.316 -2221.316 0.03475061 0.018217589 0.023625585 0.062408656 -2221.316 0 1094100 -2221.316 -2221.316 0.0090160639 -0.14470513 0.20156251 -0.02980919 -2221.316 0 1094200 -2221.316 -2221.316 -0.00043861168 -0.0018440638 0.00024545632 0.00028277249 -2221.316 0 1094300 -2221.316 -2221.316 2.071593e-06 -2.3165151e-05 -1.6356051e-06 3.1015536e-05 -2221.316 0 1094314 -2221.316 -2221.316 -3.5527921e-05 -4.6243955e-05 -4.8200203e-06 -5.5519788e-05 -2221.316 0 Loop time of 3.10857 on 1 procs for 918 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.28809252 -2221.31603745 -2221.31603745 Force two-norm initial, final = 9.88435 6.9148e-08 Force max component initial, final = 8.90827 5.26997e-08 Final line search alpha, max atom move = 1 5.26997e-08 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3046 | 2.3046 | 2.3046 | 0.0 | 74.14 Neigh | 0.36608 | 0.36608 | 0.36608 | 0.0 | 11.78 Comm | 0.14222 | 0.14222 | 0.14222 | 0.0 | 4.57 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.03 Other | | 0.2944 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59788 ave 59788 max 59788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59788 Ave neighs/atom = 515.414 Neighbor list builds = 186 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094314 -2222.0607 -2222.0607 -4040.7566 2634.7611 -3528.4474 -11228.583 -2222.0607 0 1094400 -2222.1005 -2222.1005 -869.92989 -491.2998 -731.99394 -1386.4959 -2222.1005 0 1094500 -2222.101 -2222.101 -20.528112 -2.1208759 -18.506503 -40.956958 -2222.101 0 1094600 -2222.101 -2222.101 15.942738 12.086317 3.4441949 32.297701 -2222.101 0 1094700 -2222.101 -2222.101 14.095987 -11.533524 5.8233858 47.998098 -2222.101 0 1094800 -2222.101 -2222.101 0.022827801 -0.065647053 0.01696354 0.11716692 -2222.101 0 1094900 -2222.101 -2222.101 0.00033511365 0.00025765644 0.00013543668 0.00061224782 -2222.101 0 1095000 -2222.101 -2222.101 2.2690762e-05 3.9021853e-05 -5.0346838e-06 3.4085117e-05 -2222.101 0 1095100 -2222.101 -2222.101 1.1396545e-08 -6.743606e-08 -7.0715751e-09 1.0869727e-07 -2222.101 0 1095101 -2222.101 -2222.101 -4.3940524e-07 4.6888801e-07 4.30642e-07 -2.2177457e-06 -2222.101 0 Loop time of 1.84103 on 1 procs for 787 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 = -2222.06068048 -2222.10096422 -2222.10096422 Force two-norm initial, final = 11.9105 2.24224e-09 Force max component initial, final = 10.6557 2.10468e-09 Final line search alpha, max atom move = 1 2.10468e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2533 | 1.2533 | 1.2533 | 0.0 | 68.08 Neigh | 0.35904 | 0.35904 | 0.35904 | 0.0 | 19.50 Comm | 0.094319 | 0.094319 | 0.094319 | 0.0 | 5.12 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.05 Other | | 0.1333 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59767 ave 59767 max 59767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59767 Ave neighs/atom = 515.233 Neighbor list builds = 236 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095101 -2222.9112 -2222.9112 -4330.9295 3273.2629 -4215.3859 -12050.666 -2222.9112 0 1095200 -2222.9584 -2222.9584 282.66861 439.76378 622.53933 -214.29729 -2222.9584 0 1095300 -2222.9587 -2222.9587 -9.932291 -20.499797 -22.392351 13.095275 -2222.9587 0 1095400 -2222.9587 -2222.9587 -11.549294 13.111358 -37.194826 -10.564413 -2222.9587 0 1095500 -2222.9587 -2222.9587 -3.9871805 -8.1637683 -2.285003 -1.5127701 -2222.9587 0 1095600 -2222.9587 -2222.9587 5.1506349 2.2539724 8.3200706 4.8778616 -2222.9587 0 1095700 -2222.9587 -2222.9587 -0.013066693 -0.0073079655 0.0051995718 -0.037091685 -2222.9587 0 1095793 -2222.9587 -2222.9587 0.017680759 0.042932172 0.011907767 -0.0017976629 -2222.9587 0 Loop time of 1.99154 on 1 procs for 692 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 = -2222.91118185 -2222.95870614 -2222.95870614 Force two-norm initial, final = 13.0043 4.35353e-05 Force max component initial, final = 11.4329 4.07148e-05 Final line search alpha, max atom move = 1 4.07148e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3605 | 1.3605 | 1.3605 | 0.0 | 68.31 Neigh | 0.39807 | 0.39807 | 0.39807 | 0.0 | 19.99 Comm | 0.067886 | 0.067886 | 0.067886 | 0.0 | 3.41 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.04 Other | | 0.1642 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 284 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095793 -2223.7394 -2223.7394 -4081.4915 3943.9845 -4769.3966 -11419.063 -2223.7394 0 1095800 -2223.7695 -2223.7695 312.39463 -440.97334 650.07847 728.07875 -2223.7695 0 1095900 -2223.7834 -2223.7834 48.183229 -115.57788 265.79689 -5.6693179 -2223.7834 0 1096000 -2223.7836 -2223.7836 -34.218308 -153.10723 77.880778 -27.428475 -2223.7836 0 1096100 -2223.7836 -2223.7836 -6.1430905 5.0824053 -34.963346 11.451669 -2223.7836 0 1096200 -2223.7836 -2223.7836 3.5967237 0.84565686 8.3789062 1.565608 -2223.7836 0 1096300 -2223.7836 -2223.7836 0.8162083 1.8204477 -0.88400119 1.5121784 -2223.7836 0 1096400 -2223.7836 -2223.7836 0.01198977 -0.69602628 0.10743258 0.62456301 -2223.7836 0 1096500 -2223.7836 -2223.7836 -0.2448263 0.10773896 -0.69562353 -0.14659433 -2223.7836 0 1096600 -2223.7836 -2223.7836 -0.073783948 -0.04803202 -0.087992188 -0.085327635 -2223.7836 0 1096700 -2223.7836 -2223.7836 -0.0063615168 -0.036022017 0.0099094818 0.0070279844 -2223.7836 0 1096800 -2223.7836 -2223.7836 -0.0024686478 0.00080161483 -0.00440202 -0.0038055381 -2223.7836 0 1096900 -2223.7836 -2223.7836 -3.7223895e-07 -3.7092623e-07 -4.3291763e-07 -3.1287297e-07 -2223.7836 0 1097000 -2223.7836 -2223.7836 2.3856659e-08 -1.2032177e-07 -2.5760041e-07 4.4949215e-07 -2223.7836 0 1097007 -2223.7836 -2223.7836 2.0904537e-08 2.3873319e-08 -4.2008491e-08 8.0848783e-08 -2223.7836 0 Loop time of 4.09709 on 1 procs for 1214 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.73940305 -2223.7836084 -2223.7836084 Force two-norm initial, final = 12.7901 1.04832e-10 Force max component initial, final = 10.8308 7.66888e-11 Final line search alpha, max atom move = 1 7.66888e-11 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9711 | 2.9711 | 2.9711 | 0.0 | 72.52 Neigh | 0.5323 | 0.5323 | 0.5323 | 0.0 | 12.99 Comm | 0.20255 | 0.20255 | 0.20255 | 0.0 | 4.94 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.01 Modify | 0.0013824 | 0.0013824 | 0.0013824 | 0.0 | 0.03 Other | | 0.3894 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 224 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097007 -2224.3896 -2224.3896 -3164.1397 4532.4423 -5150.5873 -8874.2742 -2224.3896 0 1097100 -2224.4167 -2224.4167 61.824571 220.01245 -940.02547 905.48673 -2224.4167 0 1097200 -2224.417 -2224.417 -26.199356 -52.172974 21.381745 -47.80684 -2224.417 0 1097300 -2224.417 -2224.417 -10.454428 -35.886732 8.8272131 -4.3037633 -2224.417 0 1097400 -2224.417 -2224.417 -11.739983 -13.291194 -1.5671349 -20.36162 -2224.417 0 1097416 -2224.417 -2224.417 1.4911367 0.5441388 1.58616 2.3431114 -2224.417 0 Loop time of 1.38018 on 1 procs for 409 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 = -2224.38963093 -2224.4170102 -2224.4170102 Force two-norm initial, final = 10.9737 0.00287219 Force max component initial, final = 8.41505 0.00222198 Final line search alpha, max atom move = 1 0.00222198 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86932 | 0.86932 | 0.86932 | 0.0 | 62.99 Neigh | 0.29471 | 0.29471 | 0.29471 | 0.0 | 21.35 Comm | 0.08531 | 0.08531 | 0.08531 | 0.0 | 6.18 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.03 Other | | 0.1303 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 198 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097416 -2224.6594 -2224.6594 -1152.5765 5154.091 -5112.4072 -3499.4132 -2224.6594 0 1097500 -2224.6657 -2224.6657 -78.342467 197.89448 -196.87171 -236.05017 -2224.6657 0 1097600 -2224.6659 -2224.6659 -217.4806 -80.584154 -213.04873 -358.80891 -2224.6659 0 1097700 -2224.6659 -2224.6659 17.723387 -0.48147102 35.53533 18.116303 -2224.6659 0 1097800 -2224.6659 -2224.6659 6.4627254 7.3279998 4.2747157 7.7854608 -2224.6659 0 1097900 -2224.6659 -2224.6659 1.7142134 2.1199567 0.37066132 2.6520223 -2224.6659 0 1098000 -2224.6659 -2224.6659 0.1282532 0.14266677 0.088700801 0.15339205 -2224.6659 0 1098018 -2224.6659 -2224.6659 -0.081351768 -0.034928155 -0.091483803 -0.11764335 -2224.6659 0 Loop time of 2.11618 on 1 procs for 602 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 = -2224.65943787 -2224.66591219 -2224.66591219 Force two-norm initial, final = 7.73979 0.00018229 Force max component initial, final = 4.88647 0.000111538 Final line search alpha, max atom move = 1 0.000111538 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3718 | 1.3718 | 1.3718 | 0.0 | 64.83 Neigh | 0.39102 | 0.39102 | 0.39102 | 0.0 | 18.48 Comm | 0.13654 | 0.13654 | 0.13654 | 0.0 | 6.45 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.03 Other | | 0.2159 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59850 ave 59850 max 59850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59850 Ave neighs/atom = 515.948 Neighbor list builds = 228 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098018 -2224.3583 -2224.3583 1671.2438 5314.707 -4643.2447 4342.269 -2224.3583 0 1098100 -2224.3667 -2224.3667 -37.57764 187.43165 -0.15932461 -300.00525 -2224.3667 0 1098200 -2224.3668 -2224.3668 13.901748 21.654185 21.891654 -1.8405941 -2224.3668 0 1098300 -2224.3668 -2224.3668 5.6995786 10.548306 0.95544677 5.5949828 -2224.3668 0 1098400 -2224.3668 -2224.3668 -0.73105032 -2.3083726 -4.4878043 4.603026 -2224.3668 0 1098500 -2224.3668 -2224.3668 -0.17295069 0.18492587 -0.26887694 -0.434901 -2224.3668 0 1098516 -2224.3668 -2224.3668 -0.34844879 -0.2904798 -0.56334806 -0.19151852 -2224.3668 0 Loop time of 1.49826 on 1 procs for 498 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 = -2224.35833716 -2224.36680524 -2224.36680524 Force two-norm initial, final = 7.99962 0.000749336 Force max component initial, final = 5.03842 0.000534216 Final line search alpha, max atom move = 1 0.000534216 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96325 | 0.96325 | 0.96325 | 0.0 | 64.29 Neigh | 0.3341 | 0.3341 | 0.3341 | 0.0 | 22.30 Comm | 0.083244 | 0.083244 | 0.083244 | 0.0 | 5.56 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.04 Other | | 0.1169 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59838 ave 59838 max 59838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59838 Ave neighs/atom = 515.845 Neighbor list builds = 186 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098516 -2223.4194 -2223.4194 4959.9341 5022.3949 -3747.4677 13604.875 -2223.4194 0 1098600 -2223.4747 -2223.4747 45.25352 391.53215 -6.1340014 -249.63759 -2223.4747 0 1098700 -2223.4756 -2223.4756 62.930329 -23.870933 106.99228 105.66964 -2223.4756 0 1098800 -2223.4757 -2223.4757 -0.89879963 6.3426655 -1.0791263 -7.9599381 -2223.4757 0 1098900 -2223.4757 -2223.4757 -2.1281265 -2.4682973 0.99078523 -4.9068675 -2223.4757 0 1099000 -2223.4757 -2223.4757 3.0610222 -10.995737 0.76975999 19.409044 -2223.4757 0 1099100 -2223.4757 -2223.4757 0.1656983 0.52768983 -0.017933627 -0.012661314 -2223.4757 0 1099200 -2223.4757 -2223.4757 -0.0023897349 -0.02513418 -0.044213031 0.062178007 -2223.4757 0 1099300 -2223.4757 -2223.4757 -0.00038551851 -0.00044604482 -0.00039124411 -0.0003192666 -2223.4757 0 1099400 -2223.4757 -2223.4757 -2.8957594e-06 -3.394152e-05 2.1832239e-05 3.4220029e-06 -2223.4757 0 1099428 -2223.4757 -2223.4757 -1.1656534e-07 -1.3300738e-06 8.7781972e-07 1.0255807e-07 -2223.4757 0 Loop time of 2.8478 on 1 procs for 912 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 = -2223.41942227 -2223.47570354 -2223.47570354 Force two-norm initial, final = 14.8084 1.54459e-09 Force max component initial, final = 12.8988 1.26127e-09 Final line search alpha, max atom move = 1 1.26127e-09 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0605 | 2.0605 | 2.0605 | 0.0 | 72.35 Neigh | 0.37969 | 0.37969 | 0.37969 | 0.0 | 13.33 Comm | 0.14861 | 0.14861 | 0.14861 | 0.0 | 5.22 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.04 Other | | 0.2577 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59846 ave 59846 max 59846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59846 Ave neighs/atom = 515.914 Neighbor list builds = 246 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099428 -2221.9665 -2221.9665 7908.0801 4205.7171 -2626.8528 22145.376 -2221.9665 0 1099500 -2222.1004 -2222.1004 -283.71133 -325.64097 634.99383 -1160.4869 -2222.1004 0 1099600 -2222.1026 -2222.1026 -153.20365 -192.61424 -166.5308 -100.4659 -2222.1026 0 1099700 -2222.1027 -2222.1027 9.1798554 6.0174914 16.56882 4.9532551 -2222.1027 0 1099800 -2222.1027 -2222.1027 -10.037327 -21.970972 -7.2024554 -0.93855362 -2222.1027 0 1099900 -2222.1027 -2222.1027 -0.34222056 -0.23528412 -0.29408423 -0.49729334 -2222.1027 0 1100000 -2222.1027 -2222.1027 -0.30421605 -0.41962656 -0.24919189 -0.2438297 -2222.1027 0 1100100 -2222.1027 -2222.1027 -0.62782539 -0.6841985 -0.75100188 -0.4482758 -2222.1027 0 1100193 -2222.1027 -2222.1027 0.028841382 -0.019493889 0.01560306 0.090414976 -2222.1027 0 Loop time of 1.98332 on 1 procs for 765 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 = -2221.96651387 -2222.10267223 -2222.10267223 Force two-norm initial, final = 22.537 9.31882e-05 Force max component initial, final = 21.0015 8.57364e-05 Final line search alpha, max atom move = 1 8.57364e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2958 | 1.2958 | 1.2958 | 0.0 | 65.33 Neigh | 0.39349 | 0.39349 | 0.39349 | 0.0 | 19.84 Comm | 0.10333 | 0.10333 | 0.10333 | 0.0 | 5.21 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.05 Other | | 0.1895 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 242 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 : 1100193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100193 -2220.2413 -2220.2413 9682.783 2830.7463 -1625.3735 27842.976 -2220.2413 0 1100200 -2220.382 -2220.382 2035.3001 398.64792 1614.0183 4093.2341 -2220.382 0 1100300 -2220.444 -2220.444 1522.0556 1361.3378 1635.233 1569.5962 -2220.444 0 1100400 -2220.4464 -2220.4464 61.750933 176.84612 -186.23851 194.64518 -2220.4464 0 1100500 -2220.4464 -2220.4464 -12.201634 -8.4688685 13.589053 -41.725086 -2220.4464 0 1100600 -2220.4464 -2220.4464 -0.12226152 -0.18020664 -0.11883625 -0.067741679 -2220.4464 0 1100700 -2220.4464 -2220.4464 0.061187942 0.053588375 0.038682604 0.091292848 -2220.4464 0 1100767 -2220.4464 -2220.4464 0.16313624 0.11355645 0.21986109 0.1559912 -2220.4464 0 Loop time of 1.45266 on 1 procs for 574 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 = -2220.24129293 -2220.44640931 -2220.44640931 Force two-norm initial, final = 27.871 0.000277909 Force max component initial, final = 26.4159 0.000208705 Final line search alpha, max atom move = 1 0.000208705 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9342 | 0.9342 | 0.9342 | 0.0 | 64.31 Neigh | 0.32011 | 0.32011 | 0.32011 | 0.0 | 22.04 Comm | 0.071364 | 0.071364 | 0.071364 | 0.0 | 4.91 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.05 Other | | 0.1261 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 252 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100767 -2218.4664 -2218.4664 10436.821 1556.1437 -836.02093 30590.34 -2218.4664 0 1100800 -2218.6866 -2218.6866 3272.5903 4103.6164 1152.4723 4561.6821 -2218.6866 0 1100900 -2218.7032 -2218.7032 97.114519 116.53587 90.657524 84.15016 -2218.7032 0 1101000 -2218.7035 -2218.7035 -33.593942 -65.209599 6.1904178 -41.762644 -2218.7035 0 1101100 -2218.7035 -2218.7035 15.095248 8.1764546 4.6864918 32.422799 -2218.7035 0 1101200 -2218.7035 -2218.7035 -2.4235172 -4.4946805 -1.0333661 -1.7425052 -2218.7035 0 1101300 -2218.7035 -2218.7035 0.1616213 0.13083664 0.20671447 0.14731278 -2218.7035 0 1101400 -2218.7035 -2218.7035 0.10397295 0.049060761 0.19471036 0.068147721 -2218.7035 0 1101416 -2218.7035 -2218.7035 0.10805452 0.16697774 0.087751643 0.069434173 -2218.7035 0 Loop time of 2.15214 on 1 procs for 649 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 = -2218.46641544 -2218.70352112 -2218.70352112 Force two-norm initial, final = 30.4436 0.000205079 Force max component initial, final = 29.0377 0.000158614 Final line search alpha, max atom move = 1 0.000158614 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4593 | 1.4593 | 1.4593 | 0.0 | 67.81 Neigh | 0.4486 | 0.4486 | 0.4486 | 0.0 | 20.84 Comm | 0.069818 | 0.069818 | 0.069818 | 0.0 | 3.24 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.04 Other | | 0.1734 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 205 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 : 1101416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101416 -2216.7823 -2216.7823 10282.673 486.78597 -314.26106 30675.494 -2216.7823 0 1101500 -2217.012 -2217.012 171.0603 237.39188 113.10885 162.68017 -2217.012 0 1101600 -2217.0147 -2217.0147 20.185468 55.561219 -20.825271 25.820456 -2217.0147 0 1101700 -2217.0147 -2217.0147 -6.669099 0.8493998 -13.010479 -7.8462176 -2217.0147 0 1101800 -2217.0147 -2217.0147 8.9079775 24.972612 31.746842 -29.995522 -2217.0147 0 1101900 -2217.0147 -2217.0147 0.8662604 0.23440947 1.2081172 1.1562545 -2217.0147 0 1102000 -2217.0147 -2217.0147 -0.55078886 -0.58080548 -0.17043372 -0.90112739 -2217.0147 0 1102100 -2217.0147 -2217.0147 -0.17085358 0.41315752 -0.25100625 -0.674712 -2217.0147 0 1102200 -2217.0147 -2217.0147 0.04399607 -0.007592398 0.0037280137 0.13585259 -2217.0147 0 1102237 -2217.0147 -2217.0147 -0.00077018387 -0.0012265879 -0.0066166815 0.0055327178 -2217.0147 0 Loop time of 2.80864 on 1 procs for 821 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 = -2216.78230369 -2217.01472779 -2217.01472779 Force two-norm initial, final = 30.456 8.37269e-06 Force max component initial, final = 29.1355 6.28793e-06 Final line search alpha, max atom move = 1 6.28793e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0377 | 2.0377 | 2.0377 | 0.0 | 72.55 Neigh | 0.43721 | 0.43721 | 0.43721 | 0.0 | 15.57 Comm | 0.10455 | 0.10455 | 0.10455 | 0.0 | 3.72 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.03 Other | | 0.2279 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 237 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 : 1102237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102237 -2215.2595 -2215.2595 9445.5926 -384.64925 -64.114367 28785.542 -2215.2595 0 1102300 -2215.4577 -2215.4577 -2245.7438 -4655.0799 -1766.1566 -315.99484 -2215.4577 0 1102400 -2215.4632 -2215.4632 315.52555 -261.45914 579.69945 628.33635 -2215.4632 0 1102500 -2215.4634 -2215.4634 -23.163324 -33.791993 -40.889178 5.191199 -2215.4634 0 1102600 -2215.4634 -2215.4634 8.2262989 19.303991 -6.6683034 12.043209 -2215.4634 0 1102700 -2215.4634 -2215.4634 2.766942 -8.6545801 9.8308661 7.1245402 -2215.4634 0 1102800 -2215.4634 -2215.4634 -0.25648693 0.75662479 -1.8710617 0.34497607 -2215.4634 0 1102900 -2215.4634 -2215.4634 -0.16906311 -0.11009273 -0.44872293 0.051626331 -2215.4634 0 1102947 -2215.4634 -2215.4634 -0.33420342 -0.49620782 -0.099140831 -0.4072616 -2215.4634 0 Loop time of 2.11994 on 1 procs for 710 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 = -2215.25949577 -2215.46344569 -2215.46344569 Force two-norm initial, final = 28.5645 0.000659376 Force max component initial, final = 27.3568 0.0004719 Final line search alpha, max atom move = 1 0.0004719 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4112 | 1.4112 | 1.4112 | 0.0 | 66.57 Neigh | 0.44329 | 0.44329 | 0.44329 | 0.0 | 20.91 Comm | 0.070248 | 0.070248 | 0.070248 | 0.0 | 3.31 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.04 Other | | 0.1942 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 233 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 : 1102947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102947 -2213.9239 -2213.9239 8442.4722 -806.0292 72.846985 26060.599 -2213.9239 0 1103000 -2214.0857 -2214.0857 -289.50227 112.52765 -928.83577 -52.198693 -2214.0857 0 1103100 -2214.0896 -2214.0896 -41.587064 -15.892041 -65.870078 -42.999073 -2214.0896 0 1103200 -2214.0897 -2214.0897 -1.2606827 16.518503 -35.145966 14.845414 -2214.0897 0 1103300 -2214.0897 -2214.0897 6.4808373 46.088278 -20.769973 -5.8757939 -2214.0897 0 1103400 -2214.0897 -2214.0897 -0.5958587 -4.5110914 1.8305242 0.89299117 -2214.0897 0 1103444 -2214.0897 -2214.0897 -0.16914478 -0.76428963 -0.13557322 0.39242853 -2214.0897 0 Loop time of 1.99562 on 1 procs for 497 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 = -2213.92387422 -2214.08970714 -2214.08970714 Force two-norm initial, final = 25.8486 0.000921811 Force max component initial, final = 24.7815 0.000727223 Final line search alpha, max atom move = 1 0.000727223 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2337 | 1.2337 | 1.2337 | 0.0 | 61.82 Neigh | 0.50457 | 0.50457 | 0.50457 | 0.0 | 25.28 Comm | 0.095678 | 0.095678 | 0.095678 | 0.0 | 4.79 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.03 Other | | 0.161 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 248 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 : 1103444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103444 -2214.3631 -2214.3631 -1561.6669 -342.06256 431.34129 -4774.2794 -2214.3631 0 1103500 -2214.3693 -2214.3693 42.55726 106.36301 107.30114 -85.992377 -2214.3693 0 1103600 -2214.3696 -2214.3696 8.7489248 56.344886 -0.089496215 -30.008615 -2214.3696 0 1103700 -2214.3697 -2214.3697 -1.3384199 -0.55838777 3.4758225 -6.9326945 -2214.3697 0 1103800 -2214.3697 -2214.3697 -1.3528016 -0.37902011 -1.0744413 -2.6049433 -2214.3697 0 1103900 -2214.3697 -2214.3697 2.6530751 1.4506622 3.4068813 3.1016818 -2214.3697 0 1104000 -2214.3697 -2214.3697 -0.0017626477 -0.77872189 0.62613762 0.14729633 -2214.3697 0 1104100 -2214.3697 -2214.3697 0.47578428 0.86668976 0.36495875 0.19570433 -2214.3697 0 1104200 -2214.3697 -2214.3697 1.8476189 0.24944033 2.6127406 2.6806757 -2214.3697 0 1104298 -2214.3697 -2214.3697 -0.00094704155 0.0080571717 -0.0073782503 -0.003520046 -2214.3697 0 Loop time of 1.81022 on 1 procs for 854 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 = -2214.36313751 -2214.36965251 -2214.36965251 Force two-norm initial, final = 4.75884 1.85042e-05 Force max component initial, final = 4.54238 7.665e-06 Final line search alpha, max atom move = 1 7.665e-06 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3823 | 1.3823 | 1.3823 | 0.0 | 76.36 Neigh | 0.17727 | 0.17727 | 0.17727 | 0.0 | 9.79 Comm | 0.072183 | 0.072183 | 0.072183 | 0.0 | 3.99 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.05 Other | | 0.1773 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59729 ave 59729 max 59729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59729 Ave neighs/atom = 514.905 Neighbor list builds = 165 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 : 1104298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104298 -2213.0578 -2213.0578 7288.4297 -1167.6796 296.4075 22736.561 -2213.0578 0 1104300 -2213.067 -2213.067 792.0411 3151.0484 2928.0619 -3702.987 -2213.067 0 1104400 -2213.184 -2213.184 36.096916 -154.44643 196.92071 65.816461 -2213.184 0 1104500 -2213.1846 -2213.1846 5.3840296 89.01821 -47.824526 -25.041596 -2213.1846 0 1104600 -2213.1846 -2213.1846 -8.9760112 39.351957 -21.36813 -44.91186 -2213.1846 0 1104700 -2213.1847 -2213.1847 3.300842 5.5911765 2.9977119 1.3136375 -2213.1847 0 1104800 -2213.1847 -2213.1847 0.308677 3.1640156 -1.3045508 -0.93343379 -2213.1847 0 1104900 -2213.1847 -2213.1847 -0.14904653 -0.050006903 -0.58651188 0.18937918 -2213.1847 0 1105000 -2213.1847 -2213.1847 -0.023668887 -0.19563657 -0.35854029 0.4831702 -2213.1847 0 1105100 -2213.1847 -2213.1847 -0.0012263629 0.0091103985 -0.0014962185 -0.011293269 -2213.1847 0 1105123 -2213.1847 -2213.1847 0.0001660213 -0.0003515827 0.00016630489 0.00068334171 -2213.1847 0 Loop time of 1.94891 on 1 procs for 825 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 = -2213.05784935 -2213.18465888 -2213.18465888 Force two-norm initial, final = 22.5569 1.71491e-06 Force max component initial, final = 21.6298 6.5007e-07 Final line search alpha, max atom move = 1 6.5007e-07 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4747 | 1.4747 | 1.4747 | 0.0 | 75.67 Neigh | 0.25393 | 0.25393 | 0.25393 | 0.0 | 13.03 Comm | 0.059934 | 0.059934 | 0.059934 | 0.0 | 3.08 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.05 Other | | 0.1592 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59689 ave 59689 max 59689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59689 Ave neighs/atom = 514.56 Neighbor list builds = 251 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105123 -2212.096 -2212.096 6093.8912 -1276.4599 316.5802 19241.553 -2212.096 0 1105200 -2212.1869 -2212.1869 127.97777 208.16635 51.17698 124.58997 -2212.1869 0 1105300 -2212.1882 -2212.1882 73.256618 242.95716 -97.015837 73.828532 -2212.1882 0 1105400 -2212.1882 -2212.1882 0.39093745 -2.3386672 -10.726962 14.238441 -2212.1882 0 1105500 -2212.1882 -2212.1882 -0.51144253 10.704932 -5.6607643 -6.5784957 -2212.1882 0 1105600 -2212.1882 -2212.1882 -1.3272139 0.24761392 -2.3150749 -1.9141807 -2212.1882 0 1105700 -2212.1882 -2212.1882 0.0031653342 0.032298604 0.068225714 -0.091028315 -2212.1882 0 1105800 -2212.1882 -2212.1882 -0.0037712977 -0.0018142228 -0.0046075625 -0.0048921078 -2212.1882 0 1105900 -2212.1882 -2212.1882 -0.00044410772 -0.00047702082 -0.0005143428 -0.00034095954 -2212.1882 0 1106000 -2212.1882 -2212.1882 5.3369872e-08 -2.8716681e-09 1.7066285e-07 -7.6815658e-09 -2212.1882 0 1106049 -2212.1882 -2212.1882 -1.3281749e-07 7.0504909e-08 -2.9889897e-07 -1.700584e-07 -2212.1882 0 Loop time of 2.82098 on 1 procs for 926 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 = -2212.09601524 -2212.18818553 -2212.18818553 Force two-norm initial, final = 19.1033 3.45932e-10 Force max component initial, final = 18.3137 2.8459e-10 Final line search alpha, max atom move = 1 2.8459e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0064 | 2.0064 | 2.0064 | 0.0 | 71.12 Neigh | 0.43908 | 0.43908 | 0.43908 | 0.0 | 15.56 Comm | 0.11022 | 0.11022 | 0.11022 | 0.0 | 3.91 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.04 Other | | 0.264 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 253 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106049 -2211.3123 -2211.3123 4902.4388 -1250.3352 218.44895 15739.203 -2211.3123 0 1106100 -2211.3731 -2211.3731 -569.70726 -413.34952 -1649.8655 354.09324 -2211.3731 0 1106200 -2211.3748 -2211.3748 20.595843 -27.323103 83.937483 5.1731487 -2211.3748 0 1106300 -2211.3748 -2211.3748 22.815841 35.931158 29.51892 2.9974459 -2211.3748 0 1106400 -2211.3748 -2211.3748 0.87505072 0.039053852 1.6129678 0.97313047 -2211.3748 0 1106500 -2211.3748 -2211.3748 0.29209962 0.79156901 -0.73965531 0.82438518 -2211.3748 0 1106600 -2211.3748 -2211.3748 -0.069132034 0.21077361 -0.15494369 -0.26322602 -2211.3748 0 1106693 -2211.3748 -2211.3748 0.0096789188 0.0091395602 0.01222932 0.0076678766 -2211.3748 0 Loop time of 1.85772 on 1 procs for 644 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 = -2211.31225611 -2211.3748315 -2211.3748315 Force two-norm initial, final = 15.638 2.72336e-05 Force max component initial, final = 14.9865 1.1648e-05 Final line search alpha, max atom move = 1 1.1648e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2722 | 1.2722 | 1.2722 | 0.0 | 68.48 Neigh | 0.34655 | 0.34655 | 0.34655 | 0.0 | 18.65 Comm | 0.10741 | 0.10741 | 0.10741 | 0.0 | 5.78 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.04 Other | | 0.1307 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 242 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106693 -2210.6978 -2210.6978 3823.8554 -1078.7718 162.47102 12387.867 -2210.6978 0 1106700 -2210.7236 -2210.7236 1087.6259 800.61245 581.76133 1880.5039 -2210.7236 0 1106800 -2210.737 -2210.737 55.530247 194.85736 -44.945142 16.678528 -2210.737 0 1106900 -2210.7371 -2210.7371 1.0800579 6.3491855 -5.9242167 2.8152049 -2210.7371 0 1107000 -2210.7371 -2210.7371 0.068118222 0.60646546 0.21027616 -0.61238695 -2210.7371 0 1107100 -2210.7371 -2210.7371 -0.25250711 -0.3000568 0.28408502 -0.74154956 -2210.7371 0 1107200 -2210.7371 -2210.7371 -0.00012324653 0.00010771955 0.0002431819 -0.00072064103 -2210.7371 0 1107300 -2210.7371 -2210.7371 5.0818406e-05 -0.00038761051 0.00012227069 0.00041779505 -2210.7371 0 1107303 -2210.7371 -2210.7371 0.00023872225 0.00035244532 -0.0002537056 0.00061742702 -2210.7371 0 Loop time of 2.19021 on 1 procs for 610 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.69782673 -2210.73707573 -2210.73707573 Force two-norm initial, final = 12.3114 7.32163e-07 Force max component initial, final = 11.7995 5.88103e-07 Final line search alpha, max atom move = 1 5.88103e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6098 | 1.6098 | 1.6098 | 0.0 | 73.50 Neigh | 0.32343 | 0.32343 | 0.32343 | 0.0 | 14.77 Comm | 0.096625 | 0.096625 | 0.096625 | 0.0 | 4.41 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.03 Other | | 0.1595 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 159 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107303 -2210.2456 -2210.2456 2786.1954 -846.05112 135.45208 9069.1852 -2210.2456 0 1107400 -2210.267 -2210.267 -240.76737 -333.62864 -229.66491 -159.00857 -2210.267 0 1107500 -2210.2671 -2210.2671 -18.505696 -34.231403 -23.137524 1.8518399 -2210.2671 0 1107600 -2210.2672 -2210.2672 4.5967617 6.3314029 5.1395668 2.3193155 -2210.2672 0 1107700 -2210.2672 -2210.2672 -0.21052876 -5.0762609 0.59946895 3.8452057 -2210.2672 0 1107800 -2210.2672 -2210.2672 0.79999939 0.89089166 1.1170594 0.39204711 -2210.2672 0 1107833 -2210.2672 -2210.2672 0.12256236 0.15145436 0.09147148 0.12476125 -2210.2672 0 Loop time of 1.85691 on 1 procs for 530 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.2456074 -2210.26715574 -2210.26715574 Force two-norm initial, final = 9.02042 0.000261803 Force max component initial, final = 8.64083 0.000144333 Final line search alpha, max atom move = 1 0.000144333 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3193 | 1.3193 | 1.3193 | 0.0 | 71.05 Neigh | 0.28349 | 0.28349 | 0.28349 | 0.0 | 15.27 Comm | 0.088865 | 0.088865 | 0.088865 | 0.0 | 4.79 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.03 Other | | 0.1645 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59641 ave 59641 max 59641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59641 Ave neighs/atom = 514.147 Neighbor list builds = 124 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107833 -2209.9495 -2209.9495 1806.0709 -624.78202 123.17721 5919.8176 -2209.9495 0 1107900 -2209.9587 -2209.9587 -118.43844 -267.92548 156.17787 -243.56772 -2209.9587 0 1108000 -2209.9589 -2209.9589 -2.8966114 1.7429332 -3.8160288 -6.6167385 -2209.9589 0 1108100 -2209.9589 -2209.9589 1.1564521 1.6803862 0.020211111 1.7687589 -2209.9589 0 1108200 -2209.9589 -2209.9589 0.82247849 1.7998976 -0.095170613 0.76270845 -2209.9589 0 1108300 -2209.9589 -2209.9589 0.018636844 0.16674079 -0.089520735 -0.021309523 -2209.9589 0 1108400 -2209.9589 -2209.9589 -0.0097772129 0.0083539353 -0.040092002 0.0024064284 -2209.9589 0 1108500 -2209.9589 -2209.9589 -0.0010501457 -0.0033345052 -0.0010222063 0.0012062745 -2209.9589 0 1108542 -2209.9589 -2209.9589 7.9282203e-05 -0.0020909259 0.0020818492 0.00024692331 -2209.9589 0 Loop time of 2.42509 on 1 procs for 709 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.949498 -2209.9589464 -2209.9589464 Force two-norm initial, final = 5.89686 3.26113e-06 Force max component initial, final = 5.64138 1.99288e-06 Final line search alpha, max atom move = 1 1.99288e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7669 | 1.7669 | 1.7669 | 0.0 | 72.86 Neigh | 0.35825 | 0.35825 | 0.35825 | 0.0 | 14.77 Comm | 0.063154 | 0.063154 | 0.063154 | 0.0 | 2.60 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.016408 | 0.016408 | 0.016408 | 0.0 | 0.68 Other | | 0.2201 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59644 ave 59644 max 59644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59644 Ave neighs/atom = 514.172 Neighbor list builds = 160 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108542 -2209.8057 -2209.8057 960.63288 -162.86918 85.200779 2959.5671 -2209.8057 0 1108600 -2209.8081 -2209.8081 -85.247353 -133.50655 -26.118096 -96.117415 -2209.8081 0 1108700 -2209.8082 -2209.8082 23.854258 37.710547 12.493486 21.358741 -2209.8082 0 1108800 -2209.8082 -2209.8082 -1.3182658 -2.3258558 -0.97852301 -0.65041844 -2209.8082 0 1108900 -2209.8082 -2209.8082 -5.449577 -5.8180933 -0.13214747 -10.39849 -2209.8082 0 1109000 -2209.8082 -2209.8082 3.2141966 6.9470139 1.1206405 1.5749354 -2209.8082 0 1109100 -2209.8082 -2209.8082 -0.16634637 -0.41660328 0.11525114 -0.19768697 -2209.8082 0 1109149 -2209.8082 -2209.8082 -0.13140488 -0.61084754 0.070313501 0.14631939 -2209.8082 0 Loop time of 2.04787 on 1 procs for 607 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.8057359 -2209.80819239 -2209.80819239 Force two-norm initial, final = 2.93895 0.000640403 Force max component initial, final = 2.82075 0.00058224 Final line search alpha, max atom move = 1 0.00058224 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5135 | 1.5135 | 1.5135 | 0.0 | 73.91 Neigh | 0.21836 | 0.21836 | 0.21836 | 0.0 | 10.66 Comm | 0.083604 | 0.083604 | 0.083604 | 0.0 | 4.08 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.03 Other | | 0.2315 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 136 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 : 1109149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109149 -2209.8124 -2209.8124 -13.100975 51.922596 -4.8930886 -86.332433 -2209.8124 0 1109200 -2209.8126 -2209.8126 -8.8377053 3.0251835 -27.137356 -2.4009432 -2209.8126 0 1109300 -2209.8126 -2209.8126 -24.099826 -31.002302 -25.633782 -15.663393 -2209.8126 0 1109400 -2209.8126 -2209.8126 -3.7452735 0.052969511 -8.5826731 -2.706117 -2209.8126 0 1109500 -2209.8126 -2209.8126 -0.081145705 -0.16682933 -0.26055738 0.18394959 -2209.8126 0 1109600 -2209.8126 -2209.8126 -0.015858991 0.73512667 0.34611342 -1.1288171 -2209.8126 0 1109700 -2209.8126 -2209.8126 0.0093772675 0.01038225 0.0017012728 0.01604828 -2209.8126 0 1109800 -2209.8126 -2209.8126 0.00105102 -0.0028616478 0.0027040411 0.0033106665 -2209.8126 0 1109856 -2209.8126 -2209.8126 -3.1436172e-05 5.8878123e-05 -0.00012266557 -3.0521069e-05 -2209.8126 0 Loop time of 2.39359 on 1 procs for 707 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.81244964 -2209.81262554 -2209.81262554 Force two-norm initial, final = 0.236888 4.64548e-07 Force max component initial, final = 0.0825176 1.16921e-07 Final line search alpha, max atom move = 1 1.16921e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7819 | 1.7819 | 1.7819 | 0.0 | 74.44 Neigh | 0.24505 | 0.24505 | 0.24505 | 0.0 | 10.24 Comm | 0.10567 | 0.10567 | 0.10567 | 0.0 | 4.41 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.03 Other | | 0.26 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59632 ave 59632 max 59632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59632 Ave neighs/atom = 514.069 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 : 1109856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109856 -2209.9695 -2209.9695 -886.68663 295.25818 -47.485545 -2907.8325 -2209.9695 0 1109900 -2209.9719 -2209.9719 63.060902 56.283253 56.597546 76.301905 -2209.9719 0 1110000 -2209.972 -2209.972 14.793037 -31.718745 42.420936 33.676919 -2209.972 0 1110100 -2209.972 -2209.972 -7.2911196 17.935423 -14.017117 -25.791664 -2209.972 0 1110200 -2209.972 -2209.972 0.49334597 0.42201615 2.8420328 -1.784011 -2209.972 0 1110246 -2209.972 -2209.972 -0.083398523 -0.1376238 -0.13490652 0.022334743 -2209.972 0 Loop time of 1.58968 on 1 procs for 390 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.9694588 -2209.97203805 -2209.97203805 Force two-norm initial, final = 2.90239 0.000210243 Force max component initial, final = 2.77164 0.000131168 Final line search alpha, max atom move = 1 0.000131168 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92968 | 0.92968 | 0.92968 | 0.0 | 58.48 Neigh | 0.39265 | 0.39265 | 0.39265 | 0.0 | 24.70 Comm | 0.10912 | 0.10912 | 0.10912 | 0.0 | 6.86 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.03 Other | | 0.1577 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 Neighbor list builds = 168 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110246 -2210.2786 -2210.2786 -1763.0287 583.26571 -105.48883 -5766.8629 -2210.2786 0 1110300 -2210.2878 -2210.2878 35.20302 -320.84377 349.71211 76.740721 -2210.2878 0 1110400 -2210.2882 -2210.2882 1.2998451 2.0828234 17.953044 -16.136332 -2210.2882 0 1110500 -2210.2882 -2210.2882 -16.791712 -1.2646153 -36.622439 -12.488082 -2210.2882 0 1110600 -2210.2882 -2210.2882 -6.8610796 -11.924877 0.0071894624 -8.6655518 -2210.2882 0 1110700 -2210.2882 -2210.2882 1.8935925 1.374785 6.5369996 -2.2310072 -2210.2882 0 1110800 -2210.2882 -2210.2882 0.017572754 0.053475726 0.0027309695 -0.0034884336 -2210.2882 0 1110900 -2210.2882 -2210.2882 0.0011062976 0.0027854267 0.0019175519 -0.0013840859 -2210.2882 0 1111000 -2210.2882 -2210.2882 0.00014746755 0.00036418904 0.00030338098 -0.00022516737 -2210.2882 0 1111022 -2210.2882 -2210.2882 -1.3779742e-07 -9.5670081e-08 -1.3854205e-07 -1.7918011e-07 -2210.2882 0 Loop time of 2.80872 on 1 procs for 776 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.27863342 -2210.28818907 -2210.28818907 Force two-norm initial, final = 5.73846 4.70977e-10 Force max component initial, final = 5.49638 1.70776e-10 Final line search alpha, max atom move = 1 1.70776e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1428 | 2.1428 | 2.1428 | 0.0 | 76.29 Neigh | 0.3203 | 0.3203 | 0.3203 | 0.0 | 11.40 Comm | 0.14306 | 0.14306 | 0.14306 | 0.0 | 5.09 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.03 Other | | 0.2014 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59644 ave 59644 max 59644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59644 Ave neighs/atom = 514.172 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 : 1111022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111022 -2210.7445 -2210.7445 -2659.9849 699.55408 -137.8228 -8541.6859 -2210.7445 0 1111100 -2210.7654 -2210.7654 -763.00768 -672.14753 -469.16957 -1147.7059 -2210.7654 0 1111200 -2210.7657 -2210.7657 -30.681937 -15.940819 -43.598984 -32.506009 -2210.7657 0 1111300 -2210.7657 -2210.7657 -6.454015 -5.5081519 -10.43004 -3.4238528 -2210.7657 0 1111400 -2210.7657 -2210.7657 2.1956233 4.3269974 -4.1454374 6.40531 -2210.7657 0 1111500 -2210.7657 -2210.7657 0.035831179 0.033945529 -0.17001832 0.24356633 -2210.7657 0 1111600 -2210.7657 -2210.7657 0.0030774055 -0.029473991 0.02995875 0.0087474579 -2210.7657 0 1111700 -2210.7657 -2210.7657 -0.00072404683 0.00033759344 -8.1534213e-05 -0.0024281997 -2210.7657 0 1111800 -2210.7657 -2210.7657 1.9376256e-07 -1.557868e-06 -1.9622928e-06 4.1014485e-06 -2210.7657 0 1111854 -2210.7657 -2210.7657 -3.1428156e-07 -1.748722e-07 -1.2270696e-06 4.5909711e-07 -2210.7657 0 Loop time of 2.45066 on 1 procs for 832 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 = -2210.74453688 -2210.76571213 -2210.76571213 Force two-norm initial, final = 8.48327 1.30369e-09 Force max component initial, final = 8.13991 1.16912e-09 Final line search alpha, max atom move = 1 1.16912e-09 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8919 | 1.8919 | 1.8919 | 0.0 | 77.20 Neigh | 0.26269 | 0.26269 | 0.26269 | 0.0 | 10.72 Comm | 0.088257 | 0.088257 | 0.088257 | 0.0 | 3.60 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.04 Other | | 0.2067 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59628 ave 59628 max 59628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59628 Ave neighs/atom = 514.034 Neighbor list builds = 164 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111854 -2211.3739 -2211.3739 -3489.5561 930.65814 -169.02778 -11230.299 -2211.3739 0 1111900 -2211.4092 -2211.4092 295.0049 231.38953 905.99099 -252.3658 -2211.4092 0 1112000 -2211.4112 -2211.4112 33.214302 189.32606 -65.004815 -24.67834 -2211.4112 0 1112100 -2211.4113 -2211.4113 -25.058285 -45.997412 -23.777265 -5.4001794 -2211.4113 0 1112200 -2211.4113 -2211.4113 -3.6490018 1.9059523 -8.7315243 -4.1214334 -2211.4113 0 1112300 -2211.4113 -2211.4113 1.323038 1.3342986 1.8304578 0.80435758 -2211.4113 0 1112400 -2211.4113 -2211.4113 -0.066023631 -0.025258869 -0.22187664 0.049064614 -2211.4113 0 1112500 -2211.4113 -2211.4113 -0.0036654466 -0.0020764918 -0.0021134095 -0.0068064384 -2211.4113 0 1112600 -2211.4113 -2211.4113 2.7910687e-06 6.579253e-05 5.8089112e-05 -0.00011550844 -2211.4113 0 1112631 -2211.4113 -2211.4113 -5.11157e-08 -5.0257855e-07 -2.7129548e-07 6.2052693e-07 -2211.4113 0 Loop time of 2.08605 on 1 procs for 777 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 = -2211.37394205 -2211.41127392 -2211.41127392 Force two-norm initial, final = 11.1563 1.10541e-09 Force max component initial, final = 10.6998 5.91211e-10 Final line search alpha, max atom move = 1 5.91211e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5438 | 1.5438 | 1.5438 | 0.0 | 74.01 Neigh | 0.29371 | 0.29371 | 0.29371 | 0.0 | 14.08 Comm | 0.058135 | 0.058135 | 0.058135 | 0.0 | 2.79 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.04 Other | | 0.1893 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59644 ave 59644 max 59644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59644 Ave neighs/atom = 514.172 Neighbor list builds = 244 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112631 -2212.174 -2212.174 -4402.401 979.46367 -235.79277 -13950.874 -2212.174 0 1112700 -2212.2309 -2212.2309 0.75609418 -251.87473 229.40222 24.740792 -2212.2309 0 1112800 -2212.2325 -2212.2325 14.802444 8.9754862 11.02556 24.406287 -2212.2325 0 1112900 -2212.2325 -2212.2325 -34.279689 -5.0547473 -115.00528 17.220964 -2212.2325 0 1113000 -2212.2325 -2212.2325 -17.027554 -17.890369 -35.37601 2.1837189 -2212.2325 0 1113100 -2212.2325 -2212.2325 1.9361826 2.1083719 2.0233248 1.676851 -2212.2325 0 1113200 -2212.2325 -2212.2325 0.30401349 0.62548407 0.22435766 0.062198738 -2212.2325 0 1113300 -2212.2325 -2212.2325 -0.00019571344 -0.0078617311 0.0018560951 0.0054184956 -2212.2325 0 1113400 -2212.2325 -2212.2325 -9.3400659e-08 2.191334e-05 -2.4087627e-05 1.8940854e-06 -2212.2325 0 1113467 -2212.2325 -2212.2325 -3.0740177e-07 2.9372251e-07 -6.4227185e-07 -5.7365597e-07 -2212.2325 0 Loop time of 2.1077 on 1 procs for 836 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.17403798 -2212.23249172 -2212.23249172 Force two-norm initial, final = 13.8451 9.29837e-10 Force max component initial, final = 13.2881 6.11565e-10 Final line search alpha, max atom move = 1 6.11565e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4896 | 1.4896 | 1.4896 | 0.0 | 70.67 Neigh | 0.38439 | 0.38439 | 0.38439 | 0.0 | 18.24 Comm | 0.073166 | 0.073166 | 0.073166 | 0.0 | 3.47 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.04 Other | | 0.1595 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 Neighbor list builds = 246 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113467 -2213.153 -2213.153 -5216.1145 1035.133 -213.84488 -16469.632 -2213.153 0 1113500 -2213.2308 -2213.2308 568.08449 2464.7231 -2122.7985 1362.3289 -2213.2308 0 1113600 -2213.2366 -2213.2366 52.500849 29.111733 9.2743416 119.11647 -2213.2366 0 1113700 -2213.2366 -2213.2366 -29.926309 -76.256722 -53.828238 40.306031 -2213.2366 0 1113800 -2213.2366 -2213.2366 -4.7841464 -4.0924493 -10.671001 0.41101077 -2213.2366 0 1113900 -2213.2366 -2213.2366 -1.2774345 -3.0883862 -0.2104528 -0.53346443 -2213.2366 0 1114000 -2213.2366 -2213.2366 15.586689 14.06354 26.704115 5.9924135 -2213.2366 0 1114100 -2213.2366 -2213.2366 -6.7919286 -10.463267 0.74728805 -10.659807 -2213.2366 0 1114185 -2213.2366 -2213.2366 0.00091848179 -5.7505869e-05 -5.7844372e-05 0.0028707956 -2213.2366 0 Loop time of 2.04364 on 1 procs for 718 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 = -2213.15295439 -2213.23661618 -2213.23661618 Force two-norm initial, final = 16.3451 4.76018e-06 Force max component initial, final = 15.6816 2.73345e-06 Final line search alpha, max atom move = 1 2.73345e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3764 | 1.3764 | 1.3764 | 0.0 | 67.35 Neigh | 0.34418 | 0.34418 | 0.34418 | 0.0 | 16.84 Comm | 0.15065 | 0.15065 | 0.15065 | 0.0 | 7.37 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.04 Other | | 0.1714 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 Neighbor list builds = 190 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114185 -2214.3152 -2214.3152 -6091.8465 901.73626 -222.17686 -18955.099 -2214.3152 0 1114200 -2214.4082 -2214.4082 5616.5345 6525.1486 4291.0341 6033.4207 -2214.4082 0 1114300 -2214.4275 -2214.4275 401.63261 53.651342 824.80319 326.4433 -2214.4275 0 1114400 -2214.4283 -2214.4283 19.212342 1.974281 33.005874 22.656871 -2214.4283 0 1114500 -2214.4283 -2214.4283 12.881157 20.39999 -16.208709 34.452192 -2214.4283 0 1114600 -2214.4283 -2214.4283 -3.773526 -10.870007 -1.1116276 0.66105668 -2214.4283 0 1114700 -2214.4283 -2214.4283 0.75266884 0.57622605 0.95563129 0.72614917 -2214.4283 0 1114800 -2214.4283 -2214.4283 -0.005715594 0.026247311 0.018481482 -0.061875575 -2214.4283 0 1114872 -2214.4283 -2214.4283 -0.0044346566 0.029408781 -0.025288996 -0.017423755 -2214.4283 0 Loop time of 1.97889 on 1 procs for 687 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 = -2214.31524628 -2214.42832926 -2214.42832926 Force two-norm initial, final = 18.7995 4.08758e-05 Force max component initial, final = 18.0407 2.79748e-05 Final line search alpha, max atom move = 1 2.79748e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2474 | 1.2474 | 1.2474 | 0.0 | 63.03 Neigh | 0.49971 | 0.49971 | 0.49971 | 0.0 | 25.25 Comm | 0.096235 | 0.096235 | 0.096235 | 0.0 | 4.86 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.04 Other | | 0.1346 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 240 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 : 1114872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114872 -2215.6607 -2215.6607 -6875.6026 702.90619 -184.68763 -21145.026 -2215.6607 0 1114900 -2215.7887 -2215.7887 479.77025 884.59906 342.06298 212.64872 -2215.7887 0 1115000 -2215.8039 -2215.8039 580.72559 145.90747 615.18751 981.0818 -2215.8039 0 1115100 -2215.8043 -2215.8043 -0.8207392 0.17278963 4.4142231 -7.0492303 -2215.8043 0 1115200 -2215.8043 -2215.8043 -27.98006 13.963966 -22.99577 -74.908377 -2215.8043 0 1115300 -2215.8043 -2215.8043 0.045344003 -0.2083412 0.11111071 0.2332625 -2215.8043 0 1115400 -2215.8043 -2215.8043 -0.12285435 0.14864394 -0.33769847 -0.17950851 -2215.8043 0 1115433 -2215.8043 -2215.8043 -0.0068740038 -0.014160068 0.0033232631 -0.0097852066 -2215.8043 0 Loop time of 1.83847 on 1 procs for 561 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 = -2215.66069523 -2215.80432173 -2215.80432173 Force two-norm initial, final = 20.9679 7.06077e-05 Force max component initial, final = 20.1153 1.60986e-05 Final line search alpha, max atom move = 1 1.60986e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.282 | 1.282 | 1.282 | 0.0 | 69.73 Neigh | 0.32958 | 0.32958 | 0.32958 | 0.0 | 17.93 Comm | 0.07874 | 0.07874 | 0.07874 | 0.0 | 4.28 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.04 Other | | 0.1473 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 216 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115433 -2217.1726 -2217.1726 -7562.4762 331.21402 -27.238233 -22991.404 -2217.1726 0 1115500 -2217.3411 -2217.3411 -34.673117 -218.97317 -303.53623 418.49004 -2217.3411 0 1115600 -2217.3445 -2217.3445 43.140239 84.806545 73.569603 -28.955432 -2217.3445 0 1115700 -2217.3446 -2217.3446 -16.857794 -52.494139 -9.6802386 11.600996 -2217.3446 0 1115800 -2217.3446 -2217.3446 7.6672512 9.0418475 5.9881364 7.9717697 -2217.3446 0 1115900 -2217.3446 -2217.3446 -8.8748097 1.6277213 -13.410488 -14.841662 -2217.3446 0 1116000 -2217.3446 -2217.3446 -0.17515768 -0.52970612 0.11672821 -0.11249514 -2217.3446 0 1116100 -2217.3446 -2217.3446 0.001687695 -0.029770272 0.0012805244 0.033552833 -2217.3446 0 1116200 -2217.3446 -2217.3446 0.00087238853 0.0021781435 -0.010761746 0.011200768 -2217.3446 0 1116300 -2217.3446 -2217.3446 2.3674013e-05 2.5891356e-05 1.7730305e-05 2.7400379e-05 -2217.3446 0 1116400 -2217.3446 -2217.3446 4.1597453e-07 -4.4455284e-06 4.1810238e-06 1.5124281e-06 -2217.3446 0 1116475 -2217.3446 -2217.3446 -7.0071978e-07 -3.4043005e-07 -8.7643127e-07 -8.8529802e-07 -2217.3446 0 Loop time of 3.8641 on 1 procs for 1042 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.17257241 -2217.34462344 -2217.34462344 Force two-norm initial, final = 22.7894 1.24861e-09 Force max component initial, final = 21.8601 8.41771e-10 Final line search alpha, max atom move = 1 8.41771e-10 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8972 | 2.8972 | 2.8972 | 0.0 | 74.98 Neigh | 0.45587 | 0.45587 | 0.45587 | 0.0 | 11.80 Comm | 0.11219 | 0.11219 | 0.11219 | 0.0 | 2.90 Output | 0.012516 | 0.012516 | 0.012516 | 0.0 | 0.32 Modify | 0.0012648 | 0.0012648 | 0.0012648 | 0.0 | 0.03 Other | | 0.3851 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 271 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116475 -2218.8081 -2218.8081 -7943.3742 -250.86527 205.8046 -23785.062 -2218.8081 0 1116500 -2218.9752 -2218.9752 -5159.0225 -10479.658 -757.0392 -4240.3705 -2218.9752 0 1116600 -2218.9961 -2218.9961 225.42813 704.30108 380.88563 -408.90232 -2218.9961 0 1116700 -2218.997 -2218.997 -35.292143 35.626194 23.492087 -164.99471 -2218.997 0 1116800 -2218.997 -2218.997 11.255237 -28.874723 86.758836 -24.118402 -2218.997 0 1116900 -2218.997 -2218.997 -3.7893816 0.68488028 -3.3569131 -8.696112 -2218.997 0 1117000 -2218.997 -2218.997 1.7226312 1.1855995 3.0430263 0.93926781 -2218.997 0 1117100 -2218.997 -2218.997 0.029232958 -0.23794867 0.29982541 0.025822126 -2218.997 0 1117200 -2218.997 -2218.997 0.012261887 -0.12865837 0.077651148 0.087792885 -2218.997 0 1117300 -2218.997 -2218.997 0.039827036 -0.011436247 0.063350737 0.067566619 -2218.997 0 1117391 -2218.997 -2218.997 0.00078948699 -0.0036632993 0.0049036374 0.0011281229 -2218.997 0 Loop time of 2.62231 on 1 procs for 916 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 = -2218.8081133 -2218.99701427 -2218.99701427 Force two-norm initial, final = 23.5989 1.50424e-05 Force max component initial, final = 22.6018 4.65724e-06 Final line search alpha, max atom move = 1 4.65724e-06 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.862 | 1.862 | 1.862 | 0.0 | 71.01 Neigh | 0.40477 | 0.40477 | 0.40477 | 0.0 | 15.44 Comm | 0.13931 | 0.13931 | 0.13931 | 0.0 | 5.31 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.04 Other | | 0.2149 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 Neighbor list builds = 254 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117391 -2220.477 -2220.477 -7972.2672 -1155.5815 557.2169 -23318.437 -2220.477 0 1117400 -2220.6083 -2220.6083 2958.7674 16151.225 -1562.5019 -5712.4208 -2220.6083 0 1117500 -2220.662 -2220.662 -132.69814 -387.10786 -367.90857 356.92202 -2220.662 0 1117600 -2220.6623 -2220.6623 12.468423 -5.259437 53.883217 -11.21851 -2220.6623 0 1117700 -2220.6624 -2220.6624 115.37181 131.65891 129.56341 84.893109 -2220.6624 0 1117800 -2220.6624 -2220.6624 -0.60954829 -0.90129412 -0.93486813 0.0075173885 -2220.6624 0 1117900 -2220.6624 -2220.6624 -0.50685464 -0.90093388 0.2849856 -0.90461565 -2220.6624 0 1117919 -2220.6624 -2220.6624 0.1009894 0.0090676016 0.30948021 -0.015579623 -2220.6624 0 Loop time of 2.06508 on 1 procs for 528 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 = -2220.47703827 -2220.66239609 -2220.66239609 Force two-norm initial, final = 23.187 0.000742179 Force max component initial, final = 22.1456 0.000293759 Final line search alpha, max atom move = 1 0.000293759 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4163 | 1.4163 | 1.4163 | 0.0 | 68.58 Neigh | 0.39699 | 0.39699 | 0.39699 | 0.0 | 19.22 Comm | 0.056622 | 0.056622 | 0.056622 | 0.0 | 2.74 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.03 Other | | 0.1944 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59878 ave 59878 max 59878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59878 Ave neighs/atom = 516.19 Neighbor list builds = 208 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117919 -2222.0319 -2222.0319 -7329.2348 -2184.4982 1158.1817 -20961.388 -2222.0319 0 1118000 -2222.1816 -2222.1816 -20.280825 193.69991 -268.75038 14.207996 -2222.1816 0 1118100 -2222.1828 -2222.1828 101.50948 151.32249 19.941925 133.26404 -2222.1828 0 1118200 -2222.1828 -2222.1828 -13.4151 -6.8962822 20.335971 -53.684987 -2222.1828 0 1118300 -2222.1828 -2222.1828 6.0439639 21.414289 -12.863168 9.5807707 -2222.1828 0 1118400 -2222.1828 -2222.1828 -1.7481961 -0.54272116 -3.3111951 -1.3906721 -2222.1828 0 1118500 -2222.1828 -2222.1828 0.002616703 -0.093399072 0.0044865585 0.096762623 -2222.1828 0 1118514 -2222.1828 -2222.1828 0.004181284 0.0044162828 0.0057882741 0.002339295 -2222.1828 0 Loop time of 2.11323 on 1 procs for 595 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 = -2222.03185346 -2222.18280947 -2222.18280947 Force two-norm initial, final = 20.9643 1.3251e-05 Force max component initial, final = 19.896 5.49135e-06 Final line search alpha, max atom move = 1 5.49135e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2968 | 1.2968 | 1.2968 | 0.0 | 61.37 Neigh | 0.50831 | 0.50831 | 0.50831 | 0.0 | 24.05 Comm | 0.10161 | 0.10161 | 0.10161 | 0.0 | 4.81 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.03 Other | | 0.2056 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59942 ave 59942 max 59942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59942 Ave neighs/atom = 516.741 Neighbor list builds = 252 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 : 1118514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118514 -2223.2665 -2223.2665 -5792.315 -3263.5537 2107.6764 -16221.068 -2223.2665 0 1118600 -2223.3548 -2223.3548 -1073.2001 -799.16848 -654.7182 -1765.7135 -2223.3548 0 1118700 -2223.3564 -2223.3564 -102.24933 -164.97232 -83.380787 -58.394874 -2223.3564 0 1118800 -2223.3565 -2223.3565 5.7681659 11.966745 -0.073421825 5.4111747 -2223.3565 0 1118900 -2223.3565 -2223.3565 -1.9629043 -1.809113 -8.8810033 4.8014034 -2223.3565 0 1119000 -2223.3565 -2223.3565 -0.13056983 -1.5428769 0.83081185 0.3203556 -2223.3565 0 1119100 -2223.3565 -2223.3565 -0.10219218 0.48780977 0.32955517 -1.1239415 -2223.3565 0 1119200 -2223.3565 -2223.3565 -0.056766799 -0.040304656 0.59759616 -0.7275919 -2223.3565 0 1119300 -2223.3565 -2223.3565 0.047647602 0.10337889 -0.0091066538 0.048670567 -2223.3565 0 1119400 -2223.3565 -2223.3565 0.080697665 0.060898787 0.059095306 0.1220989 -2223.3565 0 1119500 -2223.3565 -2223.3565 0.014654921 -0.050272416 0.044063074 0.050174104 -2223.3565 0 1119506 -2223.3565 -2223.3565 0.0057178891 -0.022894886 0.021668788 0.018379765 -2223.3565 0 Loop time of 2.14722 on 1 procs for 992 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 = -2223.26653659 -2223.35646854 -2223.35646854 Force two-norm initial, final = 16.5489 3.80553e-05 Force max component initial, final = 15.3892 2.17129e-05 Final line search alpha, max atom move = 1 2.17129e-05 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5991 | 1.5991 | 1.5991 | 0.0 | 74.47 Neigh | 0.27725 | 0.27725 | 0.27725 | 0.0 | 12.91 Comm | 0.087285 | 0.087285 | 0.087285 | 0.0 | 4.07 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Modify | 0.001159 | 0.001159 | 0.001159 | 0.0 | 0.05 Other | | 0.1821 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60015 ave 60015 max 60015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60015 Ave neighs/atom = 517.371 Neighbor list builds = 228 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119506 -2223.9754 -2223.9754 -3293.2458 -4162.2123 3270.6201 -8988.145 -2223.9754 0 1119600 -2224.0035 -2224.0035 -251.47652 -213.58092 170.93804 -711.78667 -2224.0035 0 1119700 -2224.0042 -2224.0042 62.294137 38.924361 78.484772 69.473278 -2224.0042 0 1119800 -2224.0043 -2224.0043 -6.5494101 30.549202 2.0479294 -52.245362 -2224.0043 0 1119900 -2224.0043 -2224.0043 -1.0713869 -0.73518266 -6.6173759 4.1383979 -2224.0043 0 1120000 -2224.0043 -2224.0043 -0.62389886 -2.268704 2.1248224 -1.727815 -2224.0043 0 1120100 -2224.0043 -2224.0043 0.13542795 0.12112565 0.20932035 0.075837843 -2224.0043 0 1120200 -2224.0043 -2224.0043 0.00050771825 0.01869279 -0.05754385 0.040374216 -2224.0043 0 1120258 -2224.0043 -2224.0043 0.0013879636 -0.00077675949 -0.00077531094 0.0057159611 -2224.0043 0 Loop time of 1.8327 on 1 procs for 752 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 = -2223.97539779 -2224.00430633 -2224.00430633 Force two-norm initial, final = 10.2788 9.32955e-06 Force max component initial, final = 8.52414 5.42115e-06 Final line search alpha, max atom move = 1 5.42115e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2723 | 1.2723 | 1.2723 | 0.0 | 69.42 Neigh | 0.33155 | 0.33155 | 0.33155 | 0.0 | 18.09 Comm | 0.086101 | 0.086101 | 0.086101 | 0.0 | 4.70 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.05 Other | | 0.1416 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60038 ave 60038 max 60038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60038 Ave neighs/atom = 517.569 Neighbor list builds = 246 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120258 -2224.0623 -2224.0623 -410.37693 -4768.7289 4280.0251 -742.42701 -2224.0623 0 1120300 -2224.0649 -2224.0649 -89.621082 15.059285 -105.39411 -178.52842 -2224.0649 0 1120400 -2224.065 -2224.065 -4.1390102 -36.976145 -17.269068 41.828182 -2224.065 0 1120500 -2224.065 -2224.065 -1.7284665 -40.046353 34.793242 0.0677113 -2224.065 0 1120600 -2224.065 -2224.065 -0.67403141 -2.0807742 1.0707219 -1.012042 -2224.065 0 1120700 -2224.065 -2224.065 0.31606703 0.52249434 0.031940186 0.39376656 -2224.065 0 1120800 -2224.065 -2224.065 0.47136348 0.047430308 1.0821306 0.28452956 -2224.065 0 1120900 -2224.065 -2224.065 0.14644174 0.027339526 0.13917412 0.27281157 -2224.065 0 1121000 -2224.065 -2224.065 -0.03998073 -0.040950198 -0.052589492 -0.026402499 -2224.065 0 1121059 -2224.065 -2224.065 0.002757608 -0.0054674658 0.0044446129 0.0092956768 -2224.065 0 Loop time of 1.83489 on 1 procs for 801 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 = -2224.06234238 -2224.06501568 -2224.06501568 Force two-norm initial, final = 6.16056 1.80097e-05 Force max component initial, final = 4.52167 8.81405e-06 Final line search alpha, max atom move = 1 8.81405e-06 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4169 | 1.4169 | 1.4169 | 0.0 | 77.22 Neigh | 0.20587 | 0.20587 | 0.20587 | 0.0 | 11.22 Comm | 0.059734 | 0.059734 | 0.059734 | 0.0 | 3.26 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.05 Other | | 0.1513 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 Neighbor list builds = 175 Dangerous builds = 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 : 1121059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121059 -2223.6112 -2223.6112 2207.5393 -4838.8864 4904.6163 6556.888 -2223.6112 0 1121100 -2223.6257 -2223.6257 -112.73085 118.70231 -354.76592 -102.12896 -2223.6257 0 1121200 -2223.6266 -2223.6266 3.2133341 7.210099 -7.0169091 9.4468123 -2223.6266 0 1121300 -2223.6266 -2223.6266 30.408967 92.649804 -27.571435 26.148532 -2223.6266 0 1121400 -2223.6266 -2223.6266 -1.3592857 -4.4577286 6.04194 -5.6620684 -2223.6266 0 1121500 -2223.6266 -2223.6266 -2.8640935 -3.1950134 -3.0708789 -2.326388 -2223.6266 0 1121600 -2223.6266 -2223.6266 0.033264025 0.012586937 -0.001437355 0.088642493 -2223.6266 0 1121625 -2223.6266 -2223.6266 -0.051275111 -0.10841274 -0.065004206 0.019591613 -2223.6266 0 Loop time of 1.57679 on 1 procs for 566 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 = -2223.61120574 -2223.62663501 -2223.62663501 Force two-norm initial, final = 9.26089 0.000124221 Force max component initial, final = 6.21705 0.000102829 Final line search alpha, max atom move = 1 0.000102829 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0689 | 1.0689 | 1.0689 | 0.0 | 67.79 Neigh | 0.29055 | 0.29055 | 0.29055 | 0.0 | 18.43 Comm | 0.1039 | 0.1039 | 0.1039 | 0.0 | 6.59 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.04 Other | | 0.1128 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 164 Dangerous builds = 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 : 1121625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121625 -2222.8304 -2222.8304 4092.0879 -4438.2468 5034.2611 11680.249 -2222.8304 0 1121700 -2222.8708 -2222.8708 205.22302 124.65171 259.86876 231.1486 -2222.8708 0 1121800 -2222.8716 -2222.8716 -42.299771 -2.8010555 -30.810002 -93.288254 -2222.8716 0 1121900 -2222.8716 -2222.8716 6.4746823 46.327995 27.509334 -54.413282 -2222.8716 0 1122000 -2222.8716 -2222.8716 4.1684413 -3.0112959 9.7562053 5.7604145 -2222.8716 0 1122100 -2222.8716 -2222.8716 0.78433119 1.4213145 0.58159546 0.3500836 -2222.8716 0 1122200 -2222.8716 -2222.8716 -0.050494336 0.044499163 -0.19649918 0.00051700595 -2222.8716 0 1122275 -2222.8716 -2222.8716 0.096971378 0.14911456 0.136875 0.0049245704 -2222.8716 0 Loop time of 1.58864 on 1 procs for 650 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 = -2222.830446 -2222.87159061 -2222.87159061 Force two-norm initial, final = 13.2607 0.000240676 Force max component initial, final = 11.0762 0.000141464 Final line search alpha, max atom move = 1 0.000141464 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1828 | 1.1828 | 1.1828 | 0.0 | 74.45 Neigh | 0.2399 | 0.2399 | 0.2399 | 0.0 | 15.10 Comm | 0.050323 | 0.050323 | 0.050323 | 0.0 | 3.17 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.05 Other | | 0.1148 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59974 ave 59974 max 59974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59974 Ave neighs/atom = 517.017 Neighbor list builds = 176 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122275 -2221.927 -2221.927 4989.7276 -3860.7324 4742.9806 14086.935 -2221.927 0 1122300 -2221.9786 -2221.9786 121.37055 -14.198187 753.19746 -374.88762 -2221.9786 0 1122400 -2221.9837 -2221.9837 48.391619 52.325074 26.04265 66.807133 -2221.9837 0 1122500 -2221.9838 -2221.9838 3.3574109 -21.744841 22.698325 9.1187488 -2221.9838 0 1122600 -2221.9838 -2221.9838 11.97361 -7.1073843 20.878537 22.149676 -2221.9838 0 1122700 -2221.9838 -2221.9838 3.3425978 -2.1761224 9.6339336 2.569982 -2221.9838 0 1122800 -2221.9838 -2221.9838 -0.0014048888 0.13496036 -0.052158659 -0.08701637 -2221.9838 0 1122832 -2221.9838 -2221.9838 -0.055589688 -0.11280656 -0.069896109 0.015933602 -2221.9838 0 Loop time of 1.33078 on 1 procs for 557 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 = -2221.92703661 -2221.98376529 -2221.98376529 Force two-norm initial, final = 15.1613 0.000170488 Force max component initial, final = 13.3614 0.000107044 Final line search alpha, max atom move = 1 0.000107044 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88108 | 0.88108 | 0.88108 | 0.0 | 66.21 Neigh | 0.25554 | 0.25554 | 0.25554 | 0.0 | 19.20 Comm | 0.048023 | 0.048023 | 0.048023 | 0.0 | 3.61 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.05 Other | | 0.1453 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59934 ave 59934 max 59934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59934 Ave neighs/atom = 516.672 Neighbor list builds = 209 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122832 -2221.0479 -2221.0479 4943.3113 -3288.173 4138.3159 13979.791 -2221.0479 0 1122900 -2221.1017 -2221.1017 -64.898574 -166.16675 -134.71306 106.18408 -2221.1017 0 1123000 -2221.1034 -2221.1034 28.76777 26.166614 28.519578 31.617118 -2221.1034 0 1123100 -2221.1034 -2221.1034 0.45305183 -23.576319 -13.783975 38.719449 -2221.1034 0 1123200 -2221.1034 -2221.1034 -0.22404694 -0.030143184 -0.13162824 -0.5103694 -2221.1034 0 1123300 -2221.1034 -2221.1034 -0.0050090104 -0.020301934 0.053581489 -0.048306586 -2221.1034 0 1123400 -2221.1034 -2221.1034 -0.0023491689 -0.0017519335 0.0020438463 -0.0073394195 -2221.1034 0 1123500 -2221.1034 -2221.1034 -9.6198819e-05 -0.0057408147 0.0021999791 0.0032522391 -2221.1034 0 1123551 -2221.1034 -2221.1034 0.00017183493 0.00060576643 0.00074242985 -0.00083269149 -2221.1034 0 Loop time of 1.71496 on 1 procs for 719 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 = -2221.04794441 -2221.10342811 -2221.10342811 Force two-norm initial, final = 14.7824 1.23393e-06 Force max component initial, final = 13.2635 7.89988e-07 Final line search alpha, max atom move = 1 7.89988e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.268 | 1.268 | 1.268 | 0.0 | 73.94 Neigh | 0.25004 | 0.25004 | 0.25004 | 0.0 | 14.58 Comm | 0.057831 | 0.057831 | 0.057831 | 0.0 | 3.37 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.05 Other | | 0.138 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59896 ave 59896 max 59896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59896 Ave neighs/atom = 516.345 Neighbor list builds = 208 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123551 -2220.2747 -2220.2747 4491.3359 -2630 3444.202 12659.806 -2220.2747 0 1123600 -2220.3178 -2220.3178 -694.72097 544.14157 -1155.4271 -1472.8774 -2220.3178 0 1123700 -2220.3193 -2220.3193 107.40698 -273.00337 450.99398 144.23032 -2220.3193 0 1123800 -2220.3193 -2220.3193 6.7835629 7.7066879 -1.0822708 13.726272 -2220.3193 0 1123900 -2220.3193 -2220.3193 -4.6068894 -11.590567 5.2652694 -7.4953707 -2220.3193 0 1124000 -2220.3193 -2220.3193 -0.40371773 -0.33203806 -0.26934605 -0.60976908 -2220.3193 0 1124100 -2220.3193 -2220.3193 -0.0089258161 -0.077675212 0.11675401 -0.065856242 -2220.3193 0 1124200 -2220.3193 -2220.3193 -0.0097887665 -0.0062152701 -0.0079409069 -0.015210122 -2220.3193 0 1124300 -2220.3193 -2220.3193 -7.3199378e-06 -0.00024823913 -0.00036307448 0.0005893538 -2220.3193 0 1124400 -2220.3193 -2220.3193 6.2911165e-07 2.172758e-06 -1.7776941e-06 1.4922711e-06 -2220.3193 0 1124465 -2220.3193 -2220.3193 9.9012437e-08 7.594756e-08 1.111941e-07 1.0989565e-07 -2220.3193 0 Loop time of 2.17058 on 1 procs for 914 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 = -2220.27471103 -2220.31933872 -2220.31933872 Force two-norm initial, final = 13.2327 1.91438e-10 Force max component initial, final = 12.0145 1.05548e-10 Final line search alpha, max atom move = 1 1.05548e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.635 | 1.635 | 1.635 | 0.0 | 75.32 Neigh | 0.25302 | 0.25302 | 0.25302 | 0.0 | 11.66 Comm | 0.071484 | 0.071484 | 0.071484 | 0.0 | 3.29 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.05 Other | | 0.2097 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59899 ave 59899 max 59899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59899 Ave neighs/atom = 516.371 Neighbor list builds = 210 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124465 -2219.6524 -2219.6524 3626.0846 -1994.3536 2651.6745 10220.933 -2219.6524 0 1124500 -2219.6799 -2219.6799 -71.185809 12.322066 -54.055371 -171.82412 -2219.6799 0 1124600 -2219.6819 -2219.6819 151.40046 195.93219 -21.07607 279.34524 -2219.6819 0 1124700 -2219.6819 -2219.6819 0.058981469 3.2676013 7.6461132 -10.73677 -2219.6819 0 1124800 -2219.682 -2219.682 0.63771836 -3.1565249 3.2265102 1.8431698 -2219.682 0 1124900 -2219.682 -2219.682 -0.0051416416 0.0097966756 -0.03301183 0.00779023 -2219.682 0 1124946 -2219.682 -2219.682 -0.017340517 0.1955178 -0.12513858 -0.12240078 -2219.682 0 Loop time of 1.4379 on 1 procs for 481 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 = -2219.6523533 -2219.68195231 -2219.68195231 Force two-norm initial, final = 10.6362 0.000284053 Force max component initial, final = 9.70246 0.00018565 Final line search alpha, max atom move = 1 0.00018565 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89237 | 0.89237 | 0.89237 | 0.0 | 62.06 Neigh | 0.34838 | 0.34838 | 0.34838 | 0.0 | 24.23 Comm | 0.071296 | 0.071296 | 0.071296 | 0.0 | 4.96 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.04 Other | | 0.1252 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59863 ave 59863 max 59863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59863 Ave neighs/atom = 516.06 Neighbor list builds = 190 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124946 -2219.2019 -2219.2019 2642.6457 -1412.9584 1876.62 7464.2755 -2219.2019 0 1125000 -2219.2174 -2219.2174 56.195387 117.34636 125.72299 -74.483187 -2219.2174 0 1125100 -2219.2178 -2219.2178 -43.633974 -38.752592 -34.157837 -57.991494 -2219.2178 0 1125200 -2219.2178 -2219.2178 -12.61472 0.86077768 -15.250969 -23.453969 -2219.2178 0 1125300 -2219.2178 -2219.2178 -3.829587 4.8342493 -18.670105 2.3470942 -2219.2178 0 1125400 -2219.2178 -2219.2178 -0.87540356 -2.7713481 1.2738527 -1.1287153 -2219.2178 0 1125500 -2219.2178 -2219.2178 0.46869326 0.87674715 0.30675449 0.22257815 -2219.2178 0 1125600 -2219.2178 -2219.2178 0.070196161 0.055483725 -0.2339203 0.38902505 -2219.2178 0 1125700 -2219.2178 -2219.2178 0.045964801 0.0024004152 0.026631752 0.10886224 -2219.2178 0 1125800 -2219.2178 -2219.2178 -0.00031188348 -0.00069888393 0.00015514553 -0.00039191205 -2219.2178 0 1125900 -2219.2178 -2219.2178 -0.00092456409 -0.0025651428 0.00014713391 -0.00035568336 -2219.2178 0 1125919 -2219.2178 -2219.2178 -1.0918661e-05 -5.5396343e-05 -5.7565472e-07 2.3216014e-05 -2219.2178 0 Loop time of 2.33609 on 1 procs for 973 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 = -2219.20189527 -2219.21783246 -2219.21783246 Force two-norm initial, final = 7.745 1.85052e-07 Force max component initial, final = 7.08716 5.26079e-08 Final line search alpha, max atom move = 1 5.26079e-08 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6136 | 1.6136 | 1.6136 | 0.0 | 69.07 Neigh | 0.3028 | 0.3028 | 0.3028 | 0.0 | 12.96 Comm | 0.12687 | 0.12687 | 0.12687 | 0.0 | 5.43 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.01 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.05 Other | | 0.2913 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 228 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 : 1125919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125919 -2218.9342 -2218.9342 1524.5192 -910.84943 1061.8633 4422.5438 -2218.9342 0 1126000 -2218.9399 -2218.9399 -86.791984 -223.09514 -70.74945 33.468636 -2218.9399 0 1126100 -2218.9401 -2218.9401 9.0756697 28.337481 -10.810831 9.7003582 -2218.9401 0 1126200 -2218.9401 -2218.9401 -5.2679308 -19.391919 2.1943968 1.3937293 -2218.9401 0 1126300 -2218.9401 -2218.9401 5.3136543 10.079003 7.0686861 -1.2067261 -2218.9401 0 1126400 -2218.9401 -2218.9401 0.35252878 1.0086994 -0.059330509 0.10821749 -2218.9401 0 1126500 -2218.9401 -2218.9401 0.053886584 0.038069417 0.1483188 -0.024728462 -2218.9401 0 Loop time of 1.49729 on 1 procs for 581 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 = -2218.93422263 -2218.94006055 -2218.94006055 Force two-norm initial, final = 4.59683 0.000158599 Force max component initial, final = 4.19978 0.00014086 Final line search alpha, max atom move = 1 0.00014086 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0113 | 1.0113 | 1.0113 | 0.0 | 67.54 Neigh | 0.29981 | 0.29981 | 0.29981 | 0.0 | 20.02 Comm | 0.063908 | 0.063908 | 0.063908 | 0.0 | 4.27 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.05 Other | | 0.1214 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 170 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126500 -2218.8527 -2218.8527 477.70217 -253.02837 324.75698 1361.3779 -2218.8527 0 1126600 -2218.8535 -2218.8535 -12.793135 17.017774 -35.596676 -19.800503 -2218.8535 0 1126700 -2218.8535 -2218.8535 6.2477749 7.0117341 6.6267148 5.1048759 -2218.8535 0 1126800 -2218.8535 -2218.8535 0.25038587 -1.9611298 -0.95776656 3.6700539 -2218.8535 0 1126900 -2218.8535 -2218.8535 0.24507504 0.77690715 -0.51694835 0.47526632 -2218.8535 0 1126933 -2218.8535 -2218.8535 -0.067099544 -0.17647591 -0.1809056 0.15608288 -2218.8535 0 Loop time of 0.970007 on 1 procs for 433 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 = -2218.85270677 -2218.85348801 -2218.85348801 Force two-norm initial, final = 1.43256 0.000331753 Force max component initial, final = 1.29293 0.000171814 Final line search alpha, max atom move = 1 0.000171814 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72632 | 0.72632 | 0.72632 | 0.0 | 74.88 Neigh | 0.13107 | 0.13107 | 0.13107 | 0.0 | 13.51 Comm | 0.033113 | 0.033113 | 0.033113 | 0.0 | 3.41 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.05 Other | | 0.07891 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126933 -2218.9583 -2218.9583 -535.00872 342.53412 -350.60109 -1596.9592 -2218.9583 0 1127000 -2218.9592 -2218.9592 5.4808603 -20.694482 28.697843 8.4392196 -2218.9592 0 1127100 -2218.9592 -2218.9592 2.2368477 9.0524307 7.0126933 -9.3545807 -2218.9592 0 1127200 -2218.9592 -2218.9592 -2.0939954 10.445371 -14.800658 -1.9266991 -2218.9592 0 1127300 -2218.9592 -2218.9592 -16.950033 -9.7461585 -14.665393 -26.438549 -2218.9592 0 1127400 -2218.9592 -2218.9592 0.44874574 0.40726433 3.8128002 -2.8738273 -2218.9592 0 1127500 -2218.9592 -2218.9592 -0.0011718736 -0.0013296408 -0.0012544262 -0.00093155384 -2218.9592 0 1127600 -2218.9592 -2218.9592 8.064038e-06 1.3400698e-05 4.1946396e-06 6.5967765e-06 -2218.9592 0 1127686 -2218.9592 -2218.9592 5.3727587e-07 3.1657995e-07 6.4825236e-07 6.4699531e-07 -2218.9592 0 Loop time of 2.07845 on 1 procs for 753 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 = -2218.95829294 -2218.95924961 -2218.95924961 Force two-norm initial, final = 1.66965 1.37964e-09 Force max component initial, final = 1.51671 6.15657e-10 Final line search alpha, max atom move = 1 6.15657e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5457 | 1.5457 | 1.5457 | 0.0 | 74.37 Neigh | 0.21306 | 0.21306 | 0.21306 | 0.0 | 10.25 Comm | 0.080031 | 0.080031 | 0.080031 | 0.0 | 3.85 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.04 Other | | 0.2386 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 Neighbor list builds = 140 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127686 -2219.25 -2219.25 -1567.3685 890.86001 -1069.637 -4523.3286 -2219.25 0 1127700 -2219.2553 -2219.2553 867.33479 1590.6605 536.46062 474.88328 -2219.2553 0 1127800 -2219.2563 -2219.2563 29.481005 3.4412429 50.567216 34.434557 -2219.2563 0 1127900 -2219.2563 -2219.2563 -2.646861 -3.799603 -1.0826274 -3.0583525 -2219.2563 0 1128000 -2219.2563 -2219.2563 5.5744667 6.3867459 4.6738229 5.6628315 -2219.2563 0 1128100 -2219.2563 -2219.2563 -0.34328859 -0.34222623 -0.38077655 -0.306863 -2219.2563 0 1128197 -2219.2563 -2219.2563 0.19224204 0.065698548 -0.0185084 0.52953597 -2219.2563 0 Loop time of 1.42285 on 1 procs for 511 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 = -2219.25001721 -2219.2563055 -2219.2563055 Force two-norm initial, final = 4.68496 0.000569678 Force max component initial, final = 4.29588 0.000502914 Final line search alpha, max atom move = 1 0.000502914 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9865 | 0.9865 | 0.9865 | 0.0 | 69.33 Neigh | 0.27387 | 0.27387 | 0.27387 | 0.0 | 19.25 Comm | 0.055519 | 0.055519 | 0.055519 | 0.0 | 3.90 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.04 Other | | 0.1063 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59729 ave 59729 max 59729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59729 Ave neighs/atom = 514.905 Neighbor list builds = 176 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128197 -2219.7234 -2219.7234 -2517.703 1415.1746 -1772.9457 -7195.3378 -2219.7234 0 1128200 -2219.7258 -2219.7258 899.13525 -5577.2044 2230.4177 6044.1925 -2219.7258 0 1128300 -2219.7392 -2219.7392 -49.425837 -40.754741 -42.357968 -65.164802 -2219.7392 0 1128400 -2219.7394 -2219.7394 5.7798379 9.431751 2.0959874 5.8117751 -2219.7394 0 1128500 -2219.7394 -2219.7394 -1.388423 -4.5928017 1.7204321 -1.2928992 -2219.7394 0 1128600 -2219.7394 -2219.7394 -0.18611278 0.31101748 -0.7842546 -0.085101215 -2219.7394 0 1128700 -2219.7394 -2219.7394 0.21336229 0.13801059 0.24358868 0.25848761 -2219.7394 0 1128800 -2219.7394 -2219.7394 -0.052338661 -0.016856522 -0.11426678 -0.025892682 -2219.7394 0 1128900 -2219.7394 -2219.7394 -0.0068217901 -0.059451266 0.017864771 0.021121125 -2219.7394 0 1129000 -2219.7394 -2219.7394 -0.00048697305 -0.001085259 0.00026639037 -0.0006420505 -2219.7394 0 1129100 -2219.7394 -2219.7394 6.2208597e-07 -1.7343694e-06 3.0910833e-06 5.0954405e-07 -2219.7394 0 1129177 -2219.7394 -2219.7394 -2.6529606e-07 -2.4575954e-07 -5.5414073e-07 4.012095e-09 -2219.7394 0 Loop time of 2.74263 on 1 procs for 980 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 = -2219.7233689 -2219.73943339 -2219.73943339 Force two-norm initial, final = 7.46619 5.85387e-10 Force max component initial, final = 6.83284 5.26148e-10 Final line search alpha, max atom move = 1 5.26148e-10 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0939 | 2.0939 | 2.0939 | 0.0 | 76.35 Neigh | 0.26053 | 0.26053 | 0.26053 | 0.0 | 9.50 Comm | 0.093764 | 0.093764 | 0.093764 | 0.0 | 3.42 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.04 Other | | 0.2932 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59785 ave 59785 max 59785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59785 Ave neighs/atom = 515.388 Neighbor list builds = 196 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 : 1129177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129177 -2220.3649 -2220.3649 -3399.3073 1882.5417 -2453.6352 -9626.8283 -2220.3649 0 1129200 -2220.3909 -2220.3909 -115.51524 -103.54661 69.206354 -312.20546 -2220.3909 0 1129300 -2220.3938 -2220.3938 -42.156401 -74.184896 -81.324092 29.039784 -2220.3938 0 1129400 -2220.3939 -2220.3939 24.423768 15.582289 51.486502 6.2025112 -2220.3939 0 1129500 -2220.3939 -2220.3939 -5.7617696 2.5534407 -2.2438477 -17.594902 -2220.3939 0 1129600 -2220.3939 -2220.3939 0.83769265 0.74716681 0.62359942 1.1423117 -2220.3939 0 1129700 -2220.3939 -2220.3939 0.11313482 -0.50947473 0.97741064 -0.12853146 -2220.3939 0 1129775 -2220.3939 -2220.3939 0.01826175 0.016128687 -0.018357692 0.057014255 -2220.3939 0 Loop time of 1.84286 on 1 procs for 598 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 = -2220.36486345 -2220.3939047 -2220.3939047 Force two-norm initial, final = 10.0024 6.48345e-05 Force max component initial, final = 9.14034 5.41345e-05 Final line search alpha, max atom move = 1 5.41345e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3566 | 1.3566 | 1.3566 | 0.0 | 73.61 Neigh | 0.31251 | 0.31251 | 0.31251 | 0.0 | 16.96 Comm | 0.061269 | 0.061269 | 0.061269 | 0.0 | 3.32 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.03 Other | | 0.1117 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 Neighbor list builds = 202 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129775 -2221.1495 -2221.1495 -4091.5995 2408.403 -3101.8619 -11581.34 -2221.1495 0 1129800 -2221.1885 -2221.1885 363.32802 647.79012 109.78271 332.41123 -2221.1885 0 1129900 -2221.192 -2221.192 170.99879 142.8398 418.73642 -48.57984 -2221.192 0 1130000 -2221.192 -2221.192 -14.862054 30.589022 -37.35791 -37.817274 -2221.192 0 1130100 -2221.192 -2221.192 4.9287579 8.1734951 -2.8965147 9.5092932 -2221.192 0 1130200 -2221.192 -2221.192 0.086974336 -0.049278262 -0.27529797 0.58549924 -2221.192 0 1130235 -2221.192 -2221.192 0.31054699 0.52663503 0.013581361 0.39142459 -2221.192 0 Loop time of 1.48847 on 1 procs for 460 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 = -2221.14950165 -2221.19204068 -2221.19204068 Force two-norm initial, final = 12.0909 0.000627679 Force max component initial, final = 10.9937 0.000499738 Final line search alpha, max atom move = 1 0.000499738 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90497 | 0.90497 | 0.90497 | 0.0 | 60.80 Neigh | 0.34816 | 0.34816 | 0.34816 | 0.0 | 23.39 Comm | 0.070009 | 0.070009 | 0.070009 | 0.0 | 4.70 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.04 Other | | 0.1647 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59783 ave 59783 max 59783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59783 Ave neighs/atom = 515.371 Neighbor list builds = 186 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130235 -2222.0293 -2222.0293 -4476.1131 2944.2296 -3736.6237 -12635.945 -2222.0293 0 1130300 -2222.0801 -2222.0801 -259.99698 -344.49213 -281.48235 -154.01647 -2222.0801 0 1130400 -2222.0812 -2222.0812 -3.5860738 12.299852 -31.703943 8.64587 -2222.0812 0 1130500 -2222.0813 -2222.0813 -2.3033711 -2.9205041 -2.2549551 -1.7346542 -2222.0813 0 1130600 -2222.0813 -2222.0813 0.84756578 0.7440927 1.0809742 0.71763041 -2222.0813 0 1130700 -2222.0813 -2222.0813 0.044411394 0.1495928 0.05909574 -0.075454355 -2222.0813 0 1130707 -2222.0813 -2222.0813 -0.02991927 0.16038804 -0.18614108 -0.06400477 -2222.0813 0 Loop time of 1.5453 on 1 procs for 472 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 = -2222.02927457 -2222.08126128 -2222.08126128 Force two-norm initial, final = 13.3457 0.000375267 Force max component initial, final = 11.9916 0.000176614 Final line search alpha, max atom move = 1 0.000176614 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98672 | 0.98672 | 0.98672 | 0.0 | 63.85 Neigh | 0.34038 | 0.34038 | 0.34038 | 0.0 | 22.03 Comm | 0.069791 | 0.069791 | 0.069791 | 0.0 | 4.52 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.03 Other | | 0.1478 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 237 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130707 -2222.9172 -2222.9172 -4419.6075 3517.5233 -4236.3334 -12540.012 -2222.9172 0 1130800 -2222.9683 -2222.9683 28.772783 145.45044 92.22426 -151.35635 -2222.9683 0 1130900 -2222.969 -2222.969 -88.289558 -112.7736 -141.44066 -10.654418 -2222.969 0 1131000 -2222.969 -2222.969 0.89786621 8.2370712 -11.275809 5.7323365 -2222.969 0 1131100 -2222.969 -2222.969 -1.5268422 -0.11902815 -2.1692754 -2.2922231 -2222.969 0 1131200 -2222.969 -2222.969 2.5289521 1.2787384 3.045411 3.2627069 -2222.969 0 1131300 -2222.969 -2222.969 -0.25354132 -0.24492967 -0.1773791 -0.33831519 -2222.969 0 1131302 -2222.969 -2222.969 -0.0338335 0.26678662 -0.42969026 0.061403138 -2222.969 0 Loop time of 1.70888 on 1 procs for 595 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 = -2222.917188 -2222.96904784 -2222.96904784 Force two-norm initial, final = 13.5152 0.000532465 Force max component initial, final = 11.8973 0.000407599 Final line search alpha, max atom move = 1 0.000407599 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1473 | 1.1473 | 1.1473 | 0.0 | 67.14 Neigh | 0.39896 | 0.39896 | 0.39896 | 0.0 | 23.35 Comm | 0.046094 | 0.046094 | 0.046094 | 0.0 | 2.70 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.04 Other | | 0.1157 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 222 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131302 -2223.6737 -2223.6737 -3606.8802 4078.862 -4572.7762 -10326.726 -2223.6737 0 1131400 -2223.7103 -2223.7103 -59.594063 -128.00202 -105.11484 54.33468 -2223.7103 0 1131500 -2223.7106 -2223.7106 -52.932072 -24.804236 -81.42938 -52.562601 -2223.7106 0 1131600 -2223.7106 -2223.7106 -0.46675686 -4.1431728 3.6998936 -0.95699143 -2223.7106 0 1131700 -2223.7106 -2223.7106 -9.8385244 -9.5735965 -14.001212 -5.9407646 -2223.7106 0 1131800 -2223.7106 -2223.7106 -0.10204342 0.31317639 -0.11318652 -0.50612013 -2223.7106 0 1131900 -2223.7106 -2223.7106 0.021508184 0.13937104 -0.20712256 0.13227608 -2223.7106 0 1132000 -2223.7106 -2223.7106 -0.11310939 -0.11155086 -0.11184693 -0.11593039 -2223.7106 0 1132100 -2223.7106 -2223.7106 5.2329371e-05 -2.631716e-05 0.00012007435 6.3230926e-05 -2223.7106 0 1132200 -2223.7106 -2223.7106 1.5230765e-06 -9.8623351e-07 5.0849057e-06 4.7055731e-07 -2223.7106 0 1132251 -2223.7106 -2223.7106 -1.1678532e-07 1.4920693e-08 -9.681189e-08 -2.6846478e-07 -2223.7106 0 Loop time of 2.4388 on 1 procs for 949 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 = -2223.67366339 -2223.7105952 -2223.7105952 Force two-norm initial, final = 11.8157 3.1078e-10 Force max component initial, final = 9.79474 2.5465e-10 Final line search alpha, max atom move = 1 2.5465e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7375 | 1.7375 | 1.7375 | 0.0 | 71.24 Neigh | 0.37637 | 0.37637 | 0.37637 | 0.0 | 15.43 Comm | 0.082773 | 0.082773 | 0.082773 | 0.0 | 3.39 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.04 Other | | 0.2408 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 227 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132251 -2224.106 -2224.106 -1999.5411 4493.7387 -4618.3948 -5873.9672 -2224.106 0 1132300 -2224.1186 -2224.1186 -839.94577 -1403.0397 -169.18898 -947.60863 -2224.1186 0 1132400 -2224.1191 -2224.1191 25.335552 31.462953 15.981587 28.562117 -2224.1191 0 1132500 -2224.1191 -2224.1191 -4.9503892 -6.1763464 -6.8063497 -1.8684716 -2224.1191 0 1132600 -2224.1191 -2224.1191 6.9084405 20.901292 -5.6671152 5.4911452 -2224.1191 0 1132700 -2224.1191 -2224.1191 -1.8822556 -1.285749 -1.832665 -2.5283529 -2224.1191 0 1132800 -2224.1191 -2224.1191 1.1086798 1.602737 1.0150323 0.70827012 -2224.1191 0 1132900 -2224.1191 -2224.1191 0.10519602 0.15816829 -0.099815099 0.25723486 -2224.1191 0 1133000 -2224.1191 -2224.1191 -0.81617168 -2.0247088 -0.52514911 0.10134285 -2224.1191 0 1133100 -2224.1191 -2224.1191 0.0054349817 0.0028923319 -0.023119238 0.036531851 -2224.1191 0 1133200 -2224.1191 -2224.1191 -0.0014908536 -0.00025203049 -0.001071817 -0.0031487133 -2224.1191 0 1133271 -2224.1191 -2224.1191 -0.00069073539 -0.0032504445 0.00055787072 0.00062036764 -2224.1191 0 Loop time of 3.37167 on 1 procs for 1020 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 = -2224.10598756 -2224.11913462 -2224.11913462 Force two-norm initial, final = 8.47292 3.51559e-06 Force max component initial, final = 5.57015 3.08129e-06 Final line search alpha, max atom move = 1 3.08129e-06 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5952 | 2.5952 | 2.5952 | 0.0 | 76.97 Neigh | 0.31408 | 0.31408 | 0.31408 | 0.0 | 9.32 Comm | 0.086537 | 0.086537 | 0.086537 | 0.0 | 2.57 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.04 Other | | 0.3743 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 Neighbor list builds = 212 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133271 -2224.0125 -2224.0125 607.08039 4686.3789 -4237.7664 1372.6286 -2224.0125 0 1133300 -2224.0153 -2224.0153 12.788451 6.9184786 -56.793952 88.240826 -2224.0153 0 1133400 -2224.0155 -2224.0155 -5.4059385 13.937764 -14.818688 -15.336891 -2224.0155 0 1133500 -2224.0156 -2224.0156 4.222685 13.063074 8.5375331 -8.9325527 -2224.0156 0 1133600 -2224.0156 -2224.0156 -2.3005754 -6.305987 -0.91874143 0.32300238 -2224.0156 0 1133700 -2224.0156 -2224.0156 -0.73300834 1.319588 -2.3630797 -1.1555333 -2224.0156 0 1133800 -2224.0156 -2224.0156 0.0021890566 -0.064755591 0.0091255692 0.062197192 -2224.0156 0 1133900 -2224.0156 -2224.0156 -0.00030421271 -0.0012927435 0.00039076501 -1.0659655e-05 -2224.0156 0 1134000 -2224.0156 -2224.0156 3.3954668e-06 4.6155876e-05 -2.053999e-05 -1.5429485e-05 -2224.0156 0 1134037 -2224.0156 -2224.0156 1.2819574e-08 1.3461236e-07 -2.983156e-07 2.0216196e-07 -2224.0156 0 Loop time of 3.30366 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 = -2224.01247191 -2224.01556309 -2224.01556309 Force two-norm initial, final = 6.18732 1.20508e-09 Force max component initial, final = 4.44347 2.82913e-10 Final line search alpha, max atom move = 1 2.82913e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3321 | 2.3321 | 2.3321 | 0.0 | 70.59 Neigh | 0.4927 | 0.4927 | 0.4927 | 0.0 | 14.91 Comm | 0.12241 | 0.12241 | 0.12241 | 0.0 | 3.71 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.03 Other | | 0.3553 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 224 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134037 -2223.2862 -2223.2862 3849.3272 4465.1467 -3429.1678 10512.003 -2223.2862 0 1134100 -2223.3197 -2223.3197 -70.291952 111.93283 -198.05205 -124.75664 -2223.3197 0 1134200 -2223.3209 -2223.3209 70.816148 22.704178 -36.27596 226.02023 -2223.3209 0 1134300 -2223.321 -2223.321 15.743064 78.944337 -46.667771 14.952627 -2223.321 0 1134400 -2223.321 -2223.321 4.2405688 11.365645 6.5260277 -5.1699662 -2223.321 0 1134500 -2223.321 -2223.321 0.13323438 -0.40602473 -0.023709041 0.82943692 -2223.321 0 1134566 -2223.321 -2223.321 0.33181827 0.25013929 0.73663155 0.008683961 -2223.321 0 Loop time of 2.4902 on 1 procs for 529 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.28619969 -2223.32096583 -2223.32096583 Force two-norm initial, final = 11.7696 0.000740363 Force max component initial, final = 9.96747 0.000698716 Final line search alpha, max atom move = 1 0.000698716 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5282 | 1.5282 | 1.5282 | 0.0 | 61.37 Neigh | 0.58815 | 0.58815 | 0.58815 | 0.0 | 23.62 Comm | 0.12872 | 0.12872 | 0.12872 | 0.0 | 5.17 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.03 Other | | 0.2442 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 246 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134566 -2222.0037 -2222.0037 6884.0338 3766.4165 -2397.2277 19282.912 -2222.0037 0 1134600 -2222.1027 -2222.1027 -262.9412 -314.11452 -288.88123 -185.82785 -2222.1027 0 1134700 -2222.1094 -2222.1094 17.261516 67.764907 -23.198044 7.2176828 -2222.1094 0 1134800 -2222.1095 -2222.1095 -47.944609 -76.718434 -19.864634 -47.250757 -2222.1095 0 1134900 -2222.1095 -2222.1095 -4.6817362 -18.408 -4.8576174 9.2204088 -2222.1095 0 1135000 -2222.1095 -2222.1095 9.4761452 22.960771 -10.592754 16.060419 -2222.1095 0 1135100 -2222.1095 -2222.1095 -0.022295404 0.051171363 -0.036978388 -0.081079186 -2222.1095 0 1135200 -2222.1095 -2222.1095 0.00017591518 -0.0020358497 0.00092769674 0.0016358985 -2222.1095 0 1135300 -2222.1095 -2222.1095 -6.8519136e-06 -0.00011603799 -0.00011972024 0.00021520249 -2222.1095 0 1135344 -2222.1095 -2222.1095 -2.2308893e-09 9.3355817e-07 -1.4539608e-06 5.1371001e-07 -2222.1095 0 Loop time of 3.29701 on 1 procs for 778 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 = -2222.00368811 -2222.10949909 -2222.10949909 Force two-norm initial, final = 19.6621 2.31555e-09 Force max component initial, final = 18.2878 1.37954e-09 Final line search alpha, max atom move = 1 1.37954e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2453 | 2.2453 | 2.2453 | 0.0 | 68.10 Neigh | 0.56597 | 0.56597 | 0.56597 | 0.0 | 17.17 Comm | 0.1831 | 0.1831 | 0.1831 | 0.0 | 5.55 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0172 | 0.0172 | 0.0172 | 0.0 | 0.52 Other | | 0.2852 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 248 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135344 -2220.3883 -2220.3883 8957.6174 2560.6983 -1424.025 25736.179 -2220.3883 0 1135400 -2220.5606 -2220.5606 1439.6883 968.43841 2083.8322 1266.7942 -2220.5606 0 1135500 -2220.5658 -2220.5658 -116.36367 -209.60712 -190.55339 51.069481 -2220.5658 0 1135600 -2220.5658 -2220.5658 -19.037759 -6.8118661 -40.038265 -10.263147 -2220.5658 0 1135700 -2220.5658 -2220.5658 -0.34663034 6.5072736 -6.0732615 -1.4739032 -2220.5658 0 1135800 -2220.5658 -2220.5658 0.17581497 0.1074482 0.2155873 0.20440942 -2220.5658 0 1135900 -2220.5658 -2220.5658 0.080594355 0.067407046 0.04031601 0.13406001 -2220.5658 0 1136000 -2220.5658 -2220.5658 8.2406617e-05 -8.7724295e-05 1.6030866e-05 0.00031891328 -2220.5658 0 1136100 -2220.5658 -2220.5658 4.2147672e-05 3.5811829e-05 2.5520872e-05 6.5110314e-05 -2220.5658 0 1136186 -2220.5658 -2220.5658 -1.0769328e-07 -6.2328222e-08 -9.2886251e-08 -1.6786536e-07 -2220.5658 0 Loop time of 2.55056 on 1 procs for 842 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 = -2220.38825446 -2220.56583365 -2220.56583365 Force two-norm initial, final = 25.7547 2.29426e-10 Force max component initial, final = 24.4171 1.59246e-10 Final line search alpha, max atom move = 1 1.59246e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8111 | 1.8111 | 1.8111 | 0.0 | 71.01 Neigh | 0.41748 | 0.41748 | 0.41748 | 0.0 | 16.37 Comm | 0.12805 | 0.12805 | 0.12805 | 0.0 | 5.02 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 0.05 Other | | 0.1925 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 Neighbor list builds = 218 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136186 -2218.6736 -2218.6736 9950.5732 1332.013 -698.60127 29218.308 -2218.6736 0 1136200 -2218.8582 -2218.8582 -2438.9824 -11390.002 1470.5974 2602.4576 -2218.8582 0 1136300 -2218.891 -2218.891 20.421181 -162.52981 -144.65179 368.44515 -2218.891 0 1136400 -2218.8915 -2218.8915 -74.539943 -197.11793 -74.795634 48.293736 -2218.8915 0 1136500 -2218.8916 -2218.8916 -5.5367204 -3.7576102 -10.34323 -2.5093207 -2218.8916 0 1136600 -2218.8916 -2218.8916 3.8273456 6.9994286 3.5002624 0.98234568 -2218.8916 0 1136700 -2218.8916 -2218.8916 -1.516381 3.4813054 -7.2689889 -0.76145943 -2218.8916 0 1136800 -2218.8916 -2218.8916 0.014749562 0.065549232 -0.3295826 0.30828206 -2218.8916 0 1136900 -2218.8916 -2218.8916 0.0077101788 0.0037641655 0.012094643 0.0072717284 -2218.8916 0 1136995 -2218.8916 -2218.8916 -0.0001411684 -0.00019020917 -0.00027484941 4.1553372e-05 -2218.8916 0 Loop time of 3.11063 on 1 procs for 809 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 = -2218.67358587 -2218.89157203 -2218.89157203 Force two-norm initial, final = 29.0673 3.30978e-07 Force max component initial, final = 27.7343 2.61027e-07 Final line search alpha, max atom move = 1 2.61027e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1242 | 2.1242 | 2.1242 | 0.0 | 68.29 Neigh | 0.61356 | 0.61356 | 0.61356 | 0.0 | 19.72 Comm | 0.15142 | 0.15142 | 0.15142 | 0.0 | 4.87 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.04 Other | | 0.2201 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 249 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136995 -2217.0198 -2217.0198 9923.5398 294.44049 -245.95594 29722.135 -2217.0198 0 1137000 -2217.1617 -2217.1617 -16306.722 -14259.811 -14240.603 -20419.752 -2217.1617 0 1137100 -2217.2395 -2217.2395 77.343038 288.14983 53.698235 -109.81895 -2217.2395 0 1137200 -2217.2402 -2217.2402 54.448087 98.069162 9.0247178 56.250382 -2217.2402 0 1137300 -2217.2402 -2217.2402 -44.352508 -27.411741 -66.802108 -38.843673 -2217.2402 0 1137400 -2217.2402 -2217.2402 11.225622 14.404879 7.6769978 11.594989 -2217.2402 0 1137500 -2217.2402 -2217.2402 0.03196692 0.020849067 0.026530814 0.04852088 -2217.2402 0 1137560 -2217.2402 -2217.2402 0.085876563 0.17649996 -0.066011846 0.14714157 -2217.2402 0 Loop time of 2.01176 on 1 procs for 565 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 = -2217.01980584 -2217.24022725 -2217.24022725 Force two-norm initial, final = 29.5149 0.000246588 Force max component initial, final = 28.2283 0.000167746 Final line search alpha, max atom move = 1 0.000167746 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2879 | 1.2879 | 1.2879 | 0.0 | 64.02 Neigh | 0.45096 | 0.45096 | 0.45096 | 0.0 | 22.42 Comm | 0.085228 | 0.085228 | 0.085228 | 0.0 | 4.24 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.04 Other | | 0.1868 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59721 ave 59721 max 59721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59721 Ave neighs/atom = 514.836 Neighbor list builds = 239 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137560 -2215.51 -2215.51 9270.5003 -502.48637 66.379782 28247.608 -2215.51 0 1137600 -2215.6964 -2215.6964 -2044.8211 -268.57317 -2527.0808 -3338.8093 -2215.6964 0 1137700 -2215.7072 -2215.7072 -49.682558 -75.060247 163.13398 -237.12141 -2215.7072 0 1137800 -2215.7073 -2215.7073 -37.360307 -21.015318 34.704487 -125.77009 -2215.7073 0 1137900 -2215.7074 -2215.7074 2.2869793 12.799869 6.6811825 -12.620114 -2215.7074 0 1138000 -2215.7074 -2215.7074 1.872818 3.988366 0.30375006 1.3263379 -2215.7074 0 1138100 -2215.7074 -2215.7074 0.017955396 -0.0050388048 0.032641456 0.026263538 -2215.7074 0 1138200 -2215.7074 -2215.7074 0.026048633 0.05255416 0.0022190985 0.02337264 -2215.7074 0 1138300 -2215.7074 -2215.7074 1.7545725e-06 1.3774563e-05 -9.8936394e-06 1.3827939e-06 -2215.7074 0 1138400 -2215.7074 -2215.7074 -2.5289211e-07 -1.0987648e-06 2.8657065e-07 5.3517822e-08 -2215.7074 0 1138418 -2215.7074 -2215.7074 -1.1187121e-07 -5.0172903e-07 -6.3803948e-08 2.2991934e-07 -2215.7074 0 Loop time of 3.07615 on 1 procs for 858 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.51002923 -2215.70738719 -2215.70738719 Force two-norm initial, final = 28.0368 5.69729e-10 Force max component initial, final = 26.8434 4.77107e-10 Final line search alpha, max atom move = 1 4.77107e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0824 | 2.0824 | 2.0824 | 0.0 | 67.70 Neigh | 0.5494 | 0.5494 | 0.5494 | 0.0 | 17.86 Comm | 0.12895 | 0.12895 | 0.12895 | 0.0 | 4.19 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.03 Other | | 0.3141 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59729 ave 59729 max 59729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59729 Ave neighs/atom = 514.905 Neighbor list builds = 239 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 : 1138418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138418 -2214.1785 -2214.1785 8371.9254 -865.10549 214.34951 25766.532 -2214.1785 0 1138500 -2214.3386 -2214.3386 175.33996 460.48161 24.574847 40.963424 -2214.3386 0 1138600 -2214.3412 -2214.3412 94.734128 44.924398 119.26573 120.01225 -2214.3412 0 1138700 -2214.3412 -2214.3412 0.99224342 -15.240383 -29.877287 48.0944 -2214.3412 0 1138800 -2214.3412 -2214.3412 -3.8167588 -1.9954885 -7.5909903 -1.8637977 -2214.3412 0 1138900 -2214.3412 -2214.3412 -2.8123043 -8.4716292 -0.33056597 0.36528231 -2214.3412 0 1139000 -2214.3412 -2214.3412 -0.27221248 -0.30223111 -0.17159326 -0.34281308 -2214.3412 0 1139100 -2214.3412 -2214.3412 -0.0072945208 -0.0034048657 -0.0062912354 -0.012187461 -2214.3412 0 1139200 -2214.3412 -2214.3412 7.3273603e-05 4.296464e-05 0.00010527652 7.1579653e-05 -2214.3412 0 1139300 -2214.3412 -2214.3412 2.6154918e-07 -6.9714037e-07 -1.2070518e-07 1.6024931e-06 -2214.3412 0 1139317 -2214.3412 -2214.3412 -4.2815774e-07 -1.352741e-07 -6.2877329e-07 -5.2042584e-07 -2214.3412 0 Loop time of 2.60613 on 1 procs for 899 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 = -2214.17847624 -2214.34121829 -2214.34121829 Force two-norm initial, final = 25.562 8.4988e-10 Force max component initial, final = 24.4996 5.98137e-10 Final line search alpha, max atom move = 1 5.98137e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7783 | 1.7783 | 1.7783 | 0.0 | 68.24 Neigh | 0.43264 | 0.43264 | 0.43264 | 0.0 | 16.60 Comm | 0.11906 | 0.11906 | 0.11906 | 0.0 | 4.57 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.04 Other | | 0.2749 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59729 ave 59729 max 59729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59729 Ave neighs/atom = 514.905 Neighbor list builds = 243 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139317 -2214.6695 -2214.6695 -1787.9701 -383.88647 633.72685 -5613.7506 -2214.6695 0 1139400 -2214.6786 -2214.6786 112.43909 80.674779 229.64954 26.992941 -2214.6786 0 1139500 -2214.6787 -2214.6787 -3.0085765 -1.3913419 -9.8109831 2.1765955 -2214.6787 0 1139600 -2214.6787 -2214.6787 3.8970159 0.92729744 6.262246 4.5015041 -2214.6787 0 1139700 -2214.6787 -2214.6787 -0.63855632 -1.1532197 -0.062701742 -0.69974757 -2214.6787 0 1139800 -2214.6787 -2214.6787 0.024178711 0.046129915 0.020689221 0.0057169979 -2214.6787 0 1139802 -2214.6787 -2214.6787 -0.097217446 -0.22926639 0.15374804 -0.21613399 -2214.6787 0 Loop time of 1.74643 on 1 procs for 485 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 = -2214.66948067 -2214.6787352 -2214.6787352 Force two-norm initial, final = 5.61214 0.000336579 Force max component initial, final = 5.34054 0.000218081 Final line search alpha, max atom move = 1 0.000218081 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.152 | 1.152 | 1.152 | 0.0 | 65.96 Neigh | 0.30746 | 0.30746 | 0.30746 | 0.0 | 17.60 Comm | 0.096921 | 0.096921 | 0.096921 | 0.0 | 5.55 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.03 Other | | 0.1894 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59713 ave 59713 max 59713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59713 Ave neighs/atom = 514.767 Neighbor list builds = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139802 -2213.3711 -2213.3711 7212.9966 -1270.3671 393.20693 22516.15 -2213.3711 0 1139900 -2213.4955 -2213.4955 151.31343 606.08793 -325.00649 172.85886 -2213.4955 0 1140000 -2213.4962 -2213.4962 35.849931 -19.505704 50.055694 76.999804 -2213.4962 0 1140100 -2213.4962 -2213.4962 -3.3477197 -2.3492364 -1.1758186 -6.5181041 -2213.4962 0 1140200 -2213.4962 -2213.4962 -0.8351127 -1.3991063 -0.92863538 -0.17759641 -2213.4962 0 1140300 -2213.4962 -2213.4962 -0.087608413 0.96874718 -0.37308944 -0.85848297 -2213.4962 0 1140392 -2213.4962 -2213.4962 -0.41763163 -0.45086785 -0.5318613 -0.27016574 -2213.4962 0 Loop time of 2.12172 on 1 procs for 590 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 = -2213.37106154 -2213.49617846 -2213.49617846 Force two-norm initial, final = 22.3485 0.000750541 Force max component initial, final = 21.4175 0.000506124 Final line search alpha, max atom move = 1 0.000506124 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4999 | 1.4999 | 1.4999 | 0.0 | 70.69 Neigh | 0.40882 | 0.40882 | 0.40882 | 0.0 | 19.27 Comm | 0.08471 | 0.08471 | 0.08471 | 0.0 | 3.99 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.03 Other | | 0.1276 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59681 ave 59681 max 59681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59681 Ave neighs/atom = 514.491 Neighbor list builds = 190 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140392 -2212.4079 -2212.4079 6043.2903 -1351.4191 403.63067 19077.659 -2212.4079 0 1140400 -2212.4701 -2212.4701 -4735.7019 -5787.175 -9207.2456 787.31482 -2212.4701 0 1140500 -2212.4987 -2212.4987 -371.69371 -343.05387 -199.35289 -572.67436 -2212.4987 0 1140600 -2212.499 -2212.499 -9.0000998 3.2845858 1.847184 -32.132069 -2212.499 0 1140700 -2212.499 -2212.499 -12.592222 -0.87522036 -17.610572 -19.290874 -2212.499 0 1140800 -2212.499 -2212.499 -0.87914785 -0.34542075 0.34629864 -2.6383214 -2212.499 0 1140900 -2212.499 -2212.499 0.58664677 0.40166559 0.7342692 0.62400552 -2212.499 0 1141000 -2212.499 -2212.499 0.54527172 -0.38313769 1.1251078 0.8938451 -2212.499 0 1141029 -2212.499 -2212.499 -0.00066118292 0.00029314151 -0.0091675052 0.0068908149 -2212.499 0 Loop time of 1.88414 on 1 procs for 637 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 = -2212.40793811 -2212.49904191 -2212.49904191 Force two-norm initial, final = 18.9526 4.84359e-05 Force max component initial, final = 18.1554 1.30416e-05 Final line search alpha, max atom move = 1 1.30416e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3565 | 1.3565 | 1.3565 | 0.0 | 71.99 Neigh | 0.30102 | 0.30102 | 0.30102 | 0.0 | 15.98 Comm | 0.097795 | 0.097795 | 0.097795 | 0.0 | 5.19 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.04 Other | | 0.128 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 234 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141029 -2211.6217 -2211.6217 4903.7667 -1273.9921 316.40792 15668.884 -2211.6217 0 1141100 -2211.6829 -2211.6829 -129.0904 -367.82929 7.0461984 -26.488114 -2211.6829 0 1141200 -2211.6839 -2211.6839 37.856241 -51.135118 49.644669 115.05917 -2211.6839 0 1141300 -2211.6839 -2211.6839 -3.9346059 -3.2100316 -4.1887973 -4.4049888 -2211.6839 0 1141400 -2211.6839 -2211.6839 -7.5591171 -13.805934 -1.2988025 -7.5726144 -2211.6839 0 1141500 -2211.6839 -2211.6839 -2.162797 -2.2943593 -1.9578173 -2.2362146 -2211.6839 0 1141600 -2211.6839 -2211.6839 -1.1634744 -0.3001082 -1.9148354 -1.2754797 -2211.6839 0 1141700 -2211.6839 -2211.6839 0.042362871 -0.033339683 0.43479029 -0.27436199 -2211.6839 0 1141800 -2211.6839 -2211.6839 -0.0012511113 -0.0019499904 -0.00030156162 -0.0015017821 -2211.6839 0 1141900 -2211.6839 -2211.6839 1.649778e-06 8.3984868e-06 -7.2066816e-07 -2.7284846e-06 -2211.6839 0 1142000 -2211.6839 -2211.6839 -5.2588063e-07 -2.2705169e-07 -1.3543153e-06 3.7251324e-09 -2211.6839 0 1142067 -2211.6839 -2211.6839 -5.5507606e-08 -8.5912973e-08 -4.4089274e-08 -3.6520571e-08 -2211.6839 0 Loop time of 2.36759 on 1 procs for 1038 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 = -2211.62172371 -2211.68392414 -2211.68392414 Force two-norm initial, final = 15.5737 1.0431e-10 Force max component initial, final = 14.9175 8.18245e-11 Final line search alpha, max atom move = 1 8.18245e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7825 | 1.7825 | 1.7825 | 0.0 | 75.29 Neigh | 0.27823 | 0.27823 | 0.27823 | 0.0 | 11.75 Comm | 0.091374 | 0.091374 | 0.091374 | 0.0 | 3.86 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.05 Other | | 0.2141 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 175 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142067 -2211.0053 -2211.0053 3829.1808 -1101.5508 251.63582 12337.458 -2211.0053 0 1142100 -2211.0418 -2211.0418 775.72826 425.07142 1238.8572 663.25612 -2211.0418 0 1142200 -2211.0442 -2211.0442 169.22771 56.594273 136.05169 315.03717 -2211.0442 0 1142300 -2211.0443 -2211.0443 12.03605 -20.268871 18.914041 37.462982 -2211.0443 0 1142400 -2211.0443 -2211.0443 7.1349127 -0.20956368 13.523785 8.0905169 -2211.0443 0 1142500 -2211.0443 -2211.0443 0.20713983 0.17187868 0.38529804 0.064242786 -2211.0443 0 1142600 -2211.0443 -2211.0443 0.019676457 0.032188337 -0.0027543971 0.029595432 -2211.0443 0 1142700 -2211.0443 -2211.0443 -0.00075966362 -0.0025735985 0.0042194335 -0.0039248259 -2211.0443 0 1142800 -2211.0443 -2211.0443 8.5195951e-06 -9.2487176e-06 1.7455745e-05 1.7351758e-05 -2211.0443 0 1142838 -2211.0443 -2211.0443 -1.1652606e-07 -3.7256184e-07 7.435799e-07 -7.2059625e-07 -2211.0443 0 Loop time of 2.18841 on 1 procs for 771 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 = -2211.0052713 -2211.04429433 -2211.04429433 Force two-norm initial, final = 12.2662 7.06519e-09 Force max component initial, final = 11.7499 1.51151e-09 Final line search alpha, max atom move = 1 1.51151e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6292 | 1.6292 | 1.6292 | 0.0 | 74.45 Neigh | 0.29854 | 0.29854 | 0.29854 | 0.0 | 13.64 Comm | 0.0997 | 0.0997 | 0.0997 | 0.0 | 4.56 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.04 Other | | 0.1599 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 190 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142838 -2210.5523 -2210.5523 2808.5226 -837.18687 226.64237 9036.1124 -2210.5523 0 1142900 -2210.5732 -2210.5732 64.823105 69.059878 61.238732 64.170705 -2210.5732 0 1143000 -2210.5737 -2210.5737 -2.4438586 -3.5346151 -4.0037963 0.20683548 -2210.5737 0 1143100 -2210.5737 -2210.5737 -1.2394911 -1.274784 -1.1786613 -1.2650281 -2210.5737 0 1143200 -2210.5737 -2210.5737 -1.2197519 -0.26731722 -1.0323363 -2.3596021 -2210.5737 0 1143300 -2210.5737 -2210.5737 1.0229351 0.44712391 1.02982 1.5918612 -2210.5737 0 1143400 -2210.5737 -2210.5737 -0.013887589 -0.36563273 0.14392959 0.18004038 -2210.5737 0 1143500 -2210.5737 -2210.5737 0.14249983 -0.48165855 0.5284967 0.38066136 -2210.5737 0 1143600 -2210.5737 -2210.5737 0.041885981 0.020760923 0.053979619 0.0509174 -2210.5737 0 1143612 -2210.5737 -2210.5737 0.15501173 0.18767667 0.17755329 0.099805226 -2210.5737 0 Loop time of 1.74654 on 1 procs for 774 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 = -2210.55229389 -2210.57371402 -2210.57371402 Force two-norm initial, final = 8.98908 0.000264677 Force max component initial, final = 8.60814 0.000178828 Final line search alpha, max atom move = 1 0.000178828 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2631 | 1.2631 | 1.2631 | 0.0 | 72.32 Neigh | 0.23609 | 0.23609 | 0.23609 | 0.0 | 13.52 Comm | 0.049994 | 0.049994 | 0.049994 | 0.0 | 2.86 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.05 Other | | 0.1962 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 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 : 1143612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143612 -2210.2566 -2210.2566 1796.4692 -631.83608 151.98056 5869.2632 -2210.2566 0 1143700 -2210.2658 -2210.2658 167.49786 342.40156 -12.861536 172.95356 -2210.2658 0 1143800 -2210.2659 -2210.2659 -6.6990241 -1.8973813 -10.365289 -7.8344019 -2210.2659 0 1143900 -2210.2659 -2210.2659 -0.65461189 -15.76008 39.180784 -25.38454 -2210.2659 0 1144000 -2210.2659 -2210.2659 -0.47954122 -1.4262526 -3.4964027 3.4840316 -2210.2659 0 1144100 -2210.2659 -2210.2659 -0.24495551 -1.1558109 -0.52737363 0.948318 -2210.2659 0 1144200 -2210.2659 -2210.2659 0.1132877 -0.068519245 0.26570433 0.14267801 -2210.2659 0 1144300 -2210.2659 -2210.2659 0.073634335 -0.012772738 -0.057242581 0.29091833 -2210.2659 0 1144400 -2210.2659 -2210.2659 0.0018934645 -0.015223797 0.0071322141 0.013771977 -2210.2659 0 1144500 -2210.2659 -2210.2659 5.7000091e-05 -4.804849e-05 3.1186297e-05 0.00018786247 -2210.2659 0 1144600 -2210.2659 -2210.2659 1.1314549e-05 3.1005284e-06 -4.2668706e-05 7.3511824e-05 -2210.2659 0 1144695 -2210.2659 -2210.2659 -3.9382962e-07 -1.4716909e-07 4.4396128e-07 -1.478281e-06 -2210.2659 0 Loop time of 2.66765 on 1 procs for 1083 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 = -2210.25660593 -2210.26593359 -2210.26593359 Force two-norm initial, final = 5.84911 1.56338e-09 Force max component initial, final = 5.59244 1.40856e-09 Final line search alpha, max atom move = 1 1.40856e-09 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0229 | 2.0229 | 2.0229 | 0.0 | 75.83 Neigh | 0.26905 | 0.26905 | 0.26905 | 0.0 | 10.09 Comm | 0.12591 | 0.12591 | 0.12591 | 0.0 | 4.72 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.04 Other | | 0.2485 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59652 ave 59652 max 59652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59652 Ave neighs/atom = 514.241 Neighbor list builds = 176 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144695 -2210.115 -2210.115 898.08448 -236.92026 61.746727 2869.427 -2210.115 0 1144700 -2210.1163 -2210.1163 -2187.6119 -2102.4081 -1879.4673 -2580.9603 -2210.1163 0 1144800 -2210.1173 -2210.1173 7.4618044 29.228663 13.342864 -20.186114 -2210.1173 0 1144900 -2210.1173 -2210.1173 -1.5594953 -2.1270665 -2.0594444 -0.49197505 -2210.1173 0 1145000 -2210.1173 -2210.1173 -1.2590456 -0.35889371 5.0471047 -8.4653478 -2210.1173 0 1145100 -2210.1173 -2210.1173 -0.17227912 -0.0019113311 -0.19802067 -0.31690534 -2210.1173 0 1145146 -2210.1173 -2210.1173 0.015338403 1.0441209 0.09514341 -1.0932491 -2210.1173 0 Loop time of 1.54304 on 1 procs for 451 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 = -2210.1149647 -2210.11731652 -2210.11731652 Force two-norm initial, final = 2.85647 0.00146191 Force max component initial, final = 2.73447 0.00104183 Final line search alpha, max atom move = 1 0.00104183 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0679 | 1.0679 | 1.0679 | 0.0 | 69.21 Neigh | 0.33022 | 0.33022 | 0.33022 | 0.0 | 21.40 Comm | 0.037684 | 0.037684 | 0.037684 | 0.0 | 2.44 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.03 Other | | 0.1065 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59644 ave 59644 max 59644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59644 Ave neighs/atom = 514.172 Neighbor list builds = 150 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145146 -2210.125 -2210.125 -4.9276696 86.059192 10.027972 -110.87017 -2210.125 0 1145200 -2210.1252 -2210.1252 12.302504 21.482678 34.824912 -19.400077 -2210.1252 0 1145300 -2210.1252 -2210.1252 19.076173 -2.6114166 44.363195 15.47674 -2210.1252 0 1145400 -2210.1252 -2210.1252 -11.698436 1.9849659 -6.8596408 -30.220633 -2210.1252 0 1145500 -2210.1252 -2210.1252 -2.2168702 -4.2443117 -1.3074749 -1.098824 -2210.1252 0 1145542 -2210.1252 -2210.1252 0.13234222 0.1165222 0.14155803 0.13894643 -2210.1252 0 Loop time of 1.25023 on 1 procs for 396 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 = -2210.1250342 -2210.12522345 -2210.12522345 Force two-norm initial, final = 0.259406 0.00037872 Force max component initial, final = 0.105663 0.000134909 Final line search alpha, max atom move = 1 0.000134909 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86024 | 0.86024 | 0.86024 | 0.0 | 68.81 Neigh | 0.26801 | 0.26801 | 0.26801 | 0.0 | 21.44 Comm | 0.033903 | 0.033903 | 0.033903 | 0.0 | 2.71 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.03 Other | | 0.08757 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 188 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145542 -2210.2872 -2210.2872 -922.28193 302.67469 -47.877805 -3021.6427 -2210.2872 0 1145600 -2210.2898 -2210.2898 -32.998444 -145.77815 -58.533632 105.31645 -2210.2898 0 1145700 -2210.2899 -2210.2899 -7.5256624 -18.611453 -2.392882 -1.5726526 -2210.2899 0 1145800 -2210.2899 -2210.2899 -3.95587 -4.9298074 -15.517359 8.5795562 -2210.2899 0 1145900 -2210.2899 -2210.2899 -4.1438774 -0.31239177 2.8848429 -15.004083 -2210.2899 0 1146000 -2210.2899 -2210.2899 1.2132281 1.1360212 1.4593362 1.0443269 -2210.2899 0 1146100 -2210.2899 -2210.2899 -0.0056169781 -0.0048935476 -0.013291682 0.0013342949 -2210.2899 0 1146200 -2210.2899 -2210.2899 -0.0042169508 -0.0093336964 -0.0022519984 -0.0010651577 -2210.2899 0 1146265 -2210.2899 -2210.2899 2.8837683e-06 -3.5067276e-08 3.1318174e-06 5.5545549e-06 -2210.2899 0 Loop time of 2.35492 on 1 procs for 723 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 = -2210.28720143 -2210.28992136 -2210.28992136 Force two-norm initial, final = 3.01237 1.08586e-07 Force max component initial, final = 2.87972 2.48455e-08 Final line search alpha, max atom move = 1 2.48455e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8363 | 1.8363 | 1.8363 | 0.0 | 77.98 Neigh | 0.25401 | 0.25401 | 0.25401 | 0.0 | 10.79 Comm | 0.077008 | 0.077008 | 0.077008 | 0.0 | 3.27 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.03 Other | | 0.1867 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59656 ave 59656 max 59656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59656 Ave neighs/atom = 514.276 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 : 1146265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146265 -2210.6032 -2210.6032 -1775.6709 603.40709 -94.47521 -5835.9447 -2210.6032 0 1146300 -2210.6124 -2210.6124 59.829339 137.73297 -24.83846 66.593511 -2210.6124 0 1146400 -2210.613 -2210.613 -30.648966 -40.811879 -47.595771 -3.5392489 -2210.613 0 1146500 -2210.613 -2210.613 -12.24857 -2.752108 -31.590194 -2.4034085 -2210.613 0 1146600 -2210.613 -2210.613 6.399394 6.1999988 -0.13101088 13.129194 -2210.613 0 1146700 -2210.613 -2210.613 0.018868963 -2.6557 -1.8267878 4.5390947 -2210.613 0 1146800 -2210.613 -2210.613 -1.0812572 0.45384005 -2.4177402 -1.2798716 -2210.613 0 1146900 -2210.613 -2210.613 -0.40123637 -0.70651115 0.12886587 -0.62606383 -2210.613 0 1146911 -2210.613 -2210.613 0.086763348 0.096223457 0.0074248414 0.15664174 -2210.613 0 Loop time of 1.77848 on 1 procs for 646 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 = -2210.60320033 -2210.61304116 -2210.61304116 Force two-norm initial, final = 5.80944 0.000259351 Force max component initial, final = 5.56143 0.000149273 Final line search alpha, max atom move = 1 0.000149273 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2657 | 1.2657 | 1.2657 | 0.0 | 71.17 Neigh | 0.31166 | 0.31166 | 0.31166 | 0.0 | 17.52 Comm | 0.081456 | 0.081456 | 0.081456 | 0.0 | 4.58 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.04 Other | | 0.1187 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59660 ave 59660 max 59660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59660 Ave neighs/atom = 514.31 Neighbor list builds = 190 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146911 -2211.0776 -2211.0776 -2686.5065 720.29622 -163.37778 -8616.4381 -2211.0776 0 1147000 -2211.0989 -2211.0989 -20.425979 -13.094477 39.356335 -87.539796 -2211.0989 0 1147100 -2211.0992 -2211.0992 -14.282404 6.7456469 -62.418644 12.825786 -2211.0992 0 1147200 -2211.0992 -2211.0992 4.8331036 18.362366 10.45205 -14.315106 -2211.0992 0 1147300 -2211.0992 -2211.0992 0.8711384 -3.0829679 -2.4562395 8.1526225 -2211.0992 0 1147400 -2211.0992 -2211.0992 -0.92849281 -1.4880653 -0.39215199 -0.90526116 -2211.0992 0 1147500 -2211.0992 -2211.0992 -0.028022798 -0.048262756 0.084982598 -0.12078824 -2211.0992 0 1147600 -2211.0992 -2211.0992 0.10374273 0.09767666 0.10131455 0.11223697 -2211.0992 0 1147700 -2211.0992 -2211.0992 -0.00015326154 -0.00023150542 -0.00048594658 0.00025766737 -2211.0992 0 1147714 -2211.0992 -2211.0992 -8.333433e-06 2.8047955e-05 -1.0500533e-05 -4.2547721e-05 -2211.0992 0 Loop time of 2.87461 on 1 procs for 803 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 = -2211.07759948 -2211.09920418 -2211.09920418 Force two-norm initial, final = 8.56052 9.917e-08 Force max component initial, final = 8.20995 4.05404e-08 Final line search alpha, max atom move = 1 4.05404e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1947 | 2.1947 | 2.1947 | 0.0 | 76.35 Neigh | 0.40559 | 0.40559 | 0.40559 | 0.0 | 14.11 Comm | 0.088669 | 0.088669 | 0.088669 | 0.0 | 3.08 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.03 Other | | 0.1845 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 224 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147714 -2211.7162 -2211.7162 -3554.5956 916.58637 -239.39542 -11340.978 -2211.7162 0 1147800 -2211.7535 -2211.7535 -457.83234 -346.98009 -140.92754 -885.58939 -2211.7535 0 1147900 -2211.7543 -2211.7543 10.937735 -3.7311002 15.97337 20.570935 -2211.7543 0 1148000 -2211.7543 -2211.7543 7.5312302 36.103234 -17.905499 4.3959559 -2211.7543 0 1148100 -2211.7543 -2211.7543 -0.005604474 0.0074740492 -0.038867591 0.01458012 -2211.7543 0 1148200 -2211.7543 -2211.7543 -0.0061670545 0.013673222 -0.025612875 -0.0065615098 -2211.7543 0 1148208 -2211.7543 -2211.7543 -0.0049708881 0.015426438 -0.022725333 -0.0076137684 -2211.7543 0 Loop time of 1.54449 on 1 procs for 494 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 = -2211.71622015 -2211.75429202 -2211.75429202 Force two-norm initial, final = 11.2652 4.66926e-05 Force max component initial, final = 10.8036 2.16431e-05 Final line search alpha, max atom move = 1 2.16431e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0346 | 1.0346 | 1.0346 | 0.0 | 66.99 Neigh | 0.31784 | 0.31784 | 0.31784 | 0.0 | 20.58 Comm | 0.093009 | 0.093009 | 0.093009 | 0.0 | 6.02 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.04 Other | | 0.09835 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59656 ave 59656 max 59656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59656 Ave neighs/atom = 514.276 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 : 1148208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148208 -2212.5264 -2212.5264 -4399.9933 1059.9405 -293.89409 -13966.026 -2212.5264 0 1148300 -2212.585 -2212.585 -108.47863 -68.37764 -232.85515 -24.203094 -2212.585 0 1148400 -2212.5855 -2212.5855 7.515344 -7.6578091 20.330537 9.8733044 -2212.5855 0 1148500 -2212.5855 -2212.5855 -2.3204523 0.0061385784 -1.7422516 -5.2252438 -2212.5855 0 1148600 -2212.5855 -2212.5855 0.51956617 0.5121854 0.48012831 0.5663848 -2212.5855 0 1148700 -2212.5855 -2212.5855 -0.69062895 -0.58507107 -0.74336323 -0.74345255 -2212.5855 0 1148800 -2212.5855 -2212.5855 -0.029188654 -0.19961345 0.096097977 0.015949512 -2212.5855 0 1148886 -2212.5855 -2212.5855 -0.0089514118 -0.010401648 0.0061109648 -0.022563552 -2212.5855 0 Loop time of 1.70941 on 1 procs for 678 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 = -2212.52644805 -2212.5854671 -2212.5854671 Force two-norm initial, final = 13.8715 2.63495e-05 Force max component initial, final = 13.3005 2.14884e-05 Final line search alpha, max atom move = 1 2.14884e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0973 | 1.0973 | 1.0973 | 0.0 | 64.19 Neigh | 0.43342 | 0.43342 | 0.43342 | 0.0 | 25.36 Comm | 0.05564 | 0.05564 | 0.05564 | 0.0 | 3.25 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.05 Other | | 0.1221 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59678 ave 59678 max 59678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59678 Ave neighs/atom = 514.466 Neighbor list builds = 212 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148886 -2213.5143 -2213.5143 -5279.5128 1055.5577 -351.99411 -16542.102 -2213.5143 0 1148900 -2213.582 -2213.582 -566.38801 3095.1407 -3469.7718 -1324.533 -2213.582 0 1149000 -2213.5984 -2213.5984 55.122861 181.67365 51.193813 -67.498882 -2213.5984 0 1149100 -2213.5986 -2213.5986 -9.8057122 6.3067421 -11.135497 -24.588381 -2213.5986 0 1149200 -2213.5987 -2213.5987 -4.2449713 -7.8733078 2.5839562 -7.4455622 -2213.5987 0 1149300 -2213.5987 -2213.5987 0.14030226 0.14944514 -1.0559607 1.3274223 -2213.5987 0 1149400 -2213.5987 -2213.5987 0.13583629 0.55836001 0.14776138 -0.29861252 -2213.5987 0 1149467 -2213.5987 -2213.5987 -0.061709094 0.21898141 -0.060964274 -0.34314441 -2213.5987 0 Loop time of 1.37774 on 1 procs for 581 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 = -2213.51431232 -2213.59866371 -2213.59866371 Force two-norm initial, final = 16.4197 0.000571859 Force max component initial, final = 15.7483 0.00032668 Final line search alpha, max atom move = 1 0.00032668 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89639 | 0.89639 | 0.89639 | 0.0 | 65.06 Neigh | 0.31976 | 0.31976 | 0.31976 | 0.0 | 23.21 Comm | 0.053556 | 0.053556 | 0.053556 | 0.0 | 3.89 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.05 Other | | 0.1072 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59710 ave 59710 max 59710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59710 Ave neighs/atom = 514.741 Neighbor list builds = 250 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149467 -2214.6835 -2214.6835 -6089.4506 977.5504 -307.60572 -18938.297 -2214.6835 0 1149500 -2214.7887 -2214.7887 2365.0449 1971.3084 2590.9241 2532.9021 -2214.7887 0 1149600 -2214.7963 -2214.7963 2.1449209 -3.9923081 114.54537 -104.1183 -2214.7963 0 1149700 -2214.7964 -2214.7964 12.334741 -7.8114965 16.089775 28.725944 -2214.7964 0 1149800 -2214.7964 -2214.7964 -12.150785 -21.398649 -1.817514 -13.236191 -2214.7964 0 1149900 -2214.7964 -2214.7964 -0.033121004 0.017657094 0.097515329 -0.21453544 -2214.7964 0 1150000 -2214.7964 -2214.7964 0.011952067 -0.055052692 0.043023403 0.047885491 -2214.7964 0 1150100 -2214.7964 -2214.7964 0.13889812 0.093318221 -0.062441347 0.3858175 -2214.7964 0 1150200 -2214.7964 -2214.7964 -0.13354746 -0.12294839 -0.19117777 -0.086516226 -2214.7964 0 1150245 -2214.7964 -2214.7964 -0.0017321977 0.00095379127 -0.007566122 0.0014157377 -2214.7964 0 Loop time of 2.54927 on 1 procs for 778 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 = -2214.68346002 -2214.79642541 -2214.79642541 Force two-norm initial, final = 18.7888 7.56675e-06 Force max component initial, final = 18.022 7.197e-06 Final line search alpha, max atom move = 1 7.197e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6666 | 1.6666 | 1.6666 | 0.0 | 65.38 Neigh | 0.5433 | 0.5433 | 0.5433 | 0.0 | 21.31 Comm | 0.11038 | 0.11038 | 0.11038 | 0.0 | 4.33 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.04 Other | | 0.2278 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 254 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150245 -2216.0286 -2216.0286 -6862.0031 735.48679 -333.76232 -20987.734 -2216.0286 0 1150300 -2216.1649 -2216.1649 -117.73158 26.824501 -257.53598 -122.48325 -2216.1649 0 1150400 -2216.1701 -2216.1701 -115.86733 -67.915852 -149.15684 -130.52928 -2216.1701 0 1150500 -2216.1706 -2216.1706 5.9993293 11.503969 -8.6260565 15.120076 -2216.1706 0 1150600 -2216.1706 -2216.1706 -1.0408637 -0.88108669 -0.91344777 -1.3280568 -2216.1706 0 1150700 -2216.1706 -2216.1706 0.55735442 2.1071872 1.4945197 -1.9296436 -2216.1706 0 1150800 -2216.1706 -2216.1706 0.41240564 0.1802399 0.80443928 0.25253774 -2216.1706 0 1150900 -2216.1706 -2216.1706 -0.098630521 0.16783959 -0.32270376 -0.14102739 -2216.1706 0 1151000 -2216.1706 -2216.1706 0.093516008 -0.29105055 0.30954771 0.26205086 -2216.1706 0 1151100 -2216.1706 -2216.1706 0.0036974979 0.0063174084 5.5642731e-05 0.0047194427 -2216.1706 0 1151200 -2216.1706 -2216.1706 -1.4457218e-05 -3.6425719e-05 7.1155278e-05 -7.8101214e-05 -2216.1706 0 1151266 -2216.1706 -2216.1706 2.3186467e-06 2.8250507e-06 2.5907677e-06 1.5401217e-06 -2216.1706 0 Loop time of 2.69194 on 1 procs for 1021 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 = -2216.02861347 -2216.17060886 -2216.17060886 Force two-norm initial, final = 20.818 4.39905e-09 Force max component initial, final = 19.9628 2.68544e-09 Final line search alpha, max atom move = 1 2.68544e-09 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0281 | 2.0281 | 2.0281 | 0.0 | 75.34 Neigh | 0.27722 | 0.27722 | 0.27722 | 0.0 | 10.30 Comm | 0.078591 | 0.078591 | 0.078591 | 0.0 | 2.92 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0013261 | 0.0013261 | 0.0013261 | 0.0 | 0.05 Other | | 0.3065 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 180 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151266 -2217.5261 -2217.5261 -7469.2615 391.72289 -237.41348 -22562.094 -2217.5261 0 1151300 -2217.6816 -2217.6816 -168.42814 469.61243 -364.7257 -610.17113 -2217.6816 0 1151400 -2217.6926 -2217.6926 -155.42852 -252.703 162.72235 -376.30491 -2217.6926 0 1151500 -2217.6927 -2217.6927 19.994967 45.029744 -29.744642 44.699799 -2217.6927 0 1151600 -2217.6927 -2217.6927 -2.7974651 -4.3142873 -1.5773427 -2.5007653 -2217.6927 0 1151700 -2217.6927 -2217.6927 3.9320944 -6.7522084 13.339359 5.209133 -2217.6927 0 1151733 -2217.6927 -2217.6927 0.033522659 0.73381022 0.59448932 -1.2277316 -2217.6927 0 Loop time of 1.4096 on 1 procs for 467 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 = -2217.52608792 -2217.69273566 -2217.69273566 Force two-norm initial, final = 22.3746 0.00159847 Force max component initial, final = 21.4489 0.00116721 Final line search alpha, max atom move = 1 0.00116721 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83414 | 0.83414 | 0.83414 | 0.0 | 59.18 Neigh | 0.40204 | 0.40204 | 0.40204 | 0.0 | 28.52 Comm | 0.049969 | 0.049969 | 0.049969 | 0.0 | 3.54 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.04 Other | | 0.1227 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 235 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151733 -2219.1204 -2219.1204 -7700.1045 -157.47726 52.041077 -22994.877 -2219.1204 0 1151800 -2219.2928 -2219.2928 -468.43668 -599.12977 279.05892 -1085.2392 -2219.2928 0 1151900 -2219.2979 -2219.2979 -140.40199 -139.48034 39.724391 -321.45001 -2219.2979 0 1152000 -2219.2979 -2219.2979 51.957253 1.947295 107.28074 46.643729 -2219.2979 0 1152100 -2219.298 -2219.298 -2.7650126 -2.5682127 -3.3143785 -2.4124465 -2219.298 0 1152200 -2219.298 -2219.298 0.78129676 -0.39434258 1.1039544 1.6342784 -2219.298 0 1152300 -2219.298 -2219.298 -0.92039403 0.57538559 -1.8682081 -1.4683596 -2219.298 0 1152400 -2219.298 -2219.298 -0.2542403 -0.21341477 -0.83827525 0.28896911 -2219.298 0 1152500 -2219.298 -2219.298 -0.0047674706 0.042865972 -0.025898714 -0.03126967 -2219.298 0 1152600 -2219.298 -2219.298 -0.0091446156 -0.017204335 -0.0082317558 -0.0019977562 -2219.298 0 1152656 -2219.298 -2219.298 -0.0072442153 -0.0038959492 -0.0048713948 -0.012965302 -2219.298 0 Loop time of 2.78325 on 1 procs for 923 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 = -2219.12041682 -2219.2979626 -2219.2979626 Force two-norm initial, final = 22.8233 1.42024e-05 Force max component initial, final = 21.8482 1.23196e-05 Final line search alpha, max atom move = 1 1.23196e-05 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8226 | 1.8226 | 1.8226 | 0.0 | 65.49 Neigh | 0.56812 | 0.56812 | 0.56812 | 0.0 | 20.41 Comm | 0.12858 | 0.12858 | 0.12858 | 0.0 | 4.62 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.04 Other | | 0.2626 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 270 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152656 -2220.7057 -2220.7057 -7578.4691 -1013.5367 422.32587 -22144.196 -2220.7057 0 1152700 -2220.8632 -2220.8632 -2144.8318 -770.04041 -2328.6952 -3335.7597 -2220.8632 0 1152800 -2220.8711 -2220.8711 -182.48978 -530.49174 -110.0494 93.071791 -2220.8711 0 1152900 -2220.8714 -2220.8714 4.4598615 5.6325574 2.3042836 5.4427436 -2220.8714 0 1153000 -2220.8714 -2220.8714 7.382738 5.8270483 2.2683605 14.052805 -2220.8714 0 1153100 -2220.8714 -2220.8714 1.2007864 3.7790604 -3.6223832 3.445682 -2220.8714 0 1153200 -2220.8714 -2220.8714 -0.17891673 -0.69739337 -0.056715174 0.21735834 -2220.8714 0 1153281 -2220.8714 -2220.8714 0.15112077 -0.00032993079 -0.26074829 0.71444052 -2220.8714 0 Loop time of 1.4634 on 1 procs for 625 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 = -2220.70565542 -2220.87137825 -2220.87137825 Force two-norm initial, final = 22.0119 0.000798542 Force max component initial, final = 21.0283 0.000678495 Final line search alpha, max atom move = 1 0.000678495 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98239 | 0.98239 | 0.98239 | 0.0 | 67.13 Neigh | 0.28234 | 0.28234 | 0.28234 | 0.0 | 19.29 Comm | 0.070556 | 0.070556 | 0.070556 | 0.0 | 4.82 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.05 Other | | 0.1272 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59866 ave 59866 max 59866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59866 Ave neighs/atom = 516.086 Neighbor list builds = 226 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153281 -2222.1165 -2222.1165 -6645.642 -1990.4369 1046.6093 -18993.099 -2222.1165 0 1153300 -2222.2226 -2222.2226 -632.51516 -697.87833 -279.82416 -919.84299 -2222.2226 0 1153400 -2222.2395 -2222.2395 7.0593915 -61.835388 97.537092 -14.52353 -2222.2395 0 1153500 -2222.2398 -2222.2398 -50.60462 -47.979041 -112.85565 9.0208348 -2222.2398 0 1153600 -2222.2398 -2222.2398 0.11913568 -28.97895 30.964733 -1.6283765 -2222.2398 0 1153700 -2222.2398 -2222.2398 -1.2258419 -5.8838871 -14.730488 16.936849 -2222.2398 0 1153800 -2222.2398 -2222.2398 -0.35160639 -0.64085667 1.3149531 -1.7289156 -2222.2398 0 1153900 -2222.2398 -2222.2398 -0.00012144977 -0.02818776 0.0066828172 0.021140593 -2222.2398 0 1154000 -2222.2398 -2222.2398 -3.0821318e-06 -0.0019922376 -0.0018945069 0.0038774981 -2222.2398 0 1154099 -2222.2398 -2222.2398 -2.043823e-07 -1.9558235e-07 -1.8162792e-07 -2.3593662e-07 -2222.2398 0 Loop time of 1.94809 on 1 procs for 818 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 = -2222.11649588 -2222.23982522 -2222.23982522 Force two-norm initial, final = 19.0007 4.68277e-10 Force max component initial, final = 18.0266 2.2395e-10 Final line search alpha, max atom move = 1 2.2395e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3601 | 1.3601 | 1.3601 | 0.0 | 69.82 Neigh | 0.35764 | 0.35764 | 0.35764 | 0.0 | 18.36 Comm | 0.071834 | 0.071834 | 0.071834 | 0.0 | 3.69 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.05 Other | | 0.1574 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59910 ave 59910 max 59910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59910 Ave neighs/atom = 516.466 Neighbor list builds = 304 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154099 -2223.1401 -2223.1401 -4732.5486 -2911.9803 2045.932 -13331.597 -2223.1401 0 1154100 -2223.1429 -2223.1429 2286.8347 2266.532 4037.9507 556.02155 -2223.1429 0 1154200 -2223.2009 -2223.2009 71.275079 20.280516 159.70768 33.83704 -2223.2009 0 1154300 -2223.2013 -2223.2013 -9.3065131 -16.012677 1.9781123 -13.884974 -2223.2013 0 1154400 -2223.2013 -2223.2013 -28.958256 -30.241551 -72.092555 15.459339 -2223.2013 0 1154500 -2223.2013 -2223.2013 -0.52987836 -1.2201641 -0.1863035 -0.18316745 -2223.2013 0 1154600 -2223.2013 -2223.2013 -0.22146576 -5.0459925 2.6820498 1.6995455 -2223.2013 0 1154700 -2223.2013 -2223.2013 -0.50590746 -0.14603953 -0.59001618 -0.78166665 -2223.2013 0 1154800 -2223.2013 -2223.2013 0.23662879 0.21285961 -0.0092025753 0.50622933 -2223.2013 0 1154818 -2223.2013 -2223.2013 0.030343722 0.055471169 -0.0099311937 0.045491191 -2223.2013 0 Loop time of 1.63632 on 1 procs for 719 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.14013268 -2223.20134963 -2223.20134963 Force two-norm initial, final = 13.6981 0.000109674 Force max component initial, final = 12.6477 5.26107e-05 Final line search alpha, max atom move = 1 5.26107e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1474 | 1.1474 | 1.1474 | 0.0 | 70.12 Neigh | 0.27521 | 0.27521 | 0.27521 | 0.0 | 16.82 Comm | 0.064814 | 0.064814 | 0.064814 | 0.0 | 3.96 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.05 Other | | 0.1478 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59975 ave 59975 max 59975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59975 Ave neighs/atom = 517.026 Neighbor list builds = 214 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154818 -2223.5932 -2223.5932 -2079.5847 -3713.7664 3075.2573 -5600.2449 -2223.5932 0 1154900 -2223.6055 -2223.6055 68.371342 -87.126885 154.84321 137.3977 -2223.6055 0 1155000 -2223.6057 -2223.6057 4.4576328 1.9323233 1.7067081 9.7338669 -2223.6057 0 1155100 -2223.6058 -2223.6058 -1.1533225 1.814552 -2.0897364 -3.1847832 -2223.6058 0 1155200 -2223.6058 -2223.6058 -0.0021906685 -0.0010104849 -0.0074403311 0.0018788104 -2223.6058 0 1155300 -2223.6058 -2223.6058 0.0046676415 0.0023605901 0.007188072 0.0044542624 -2223.6058 0 1155400 -2223.6058 -2223.6058 -1.7707949e-05 7.5514727e-05 -7.5071648e-05 -5.3566928e-05 -2223.6058 0 1155448 -2223.6058 -2223.6058 -3.4184769e-06 4.5210149e-07 3.3147484e-06 -1.4022281e-05 -2223.6058 0 Loop time of 1.70163 on 1 procs for 630 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 = -2223.59319227 -2223.60575559 -2223.60575559 Force two-norm initial, final = 7.24681 2.08935e-08 Force max component initial, final = 5.31141 1.32994e-08 Final line search alpha, max atom move = 1 1.32994e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2254 | 1.2254 | 1.2254 | 0.0 | 72.01 Neigh | 0.20555 | 0.20555 | 0.20555 | 0.0 | 12.08 Comm | 0.092548 | 0.092548 | 0.092548 | 0.0 | 5.44 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.016829 | 0.016829 | 0.016829 | 0.0 | 0.99 Other | | 0.1612 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 172 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155448 -2223.4357 -2223.4357 754.90049 -4258.5843 3985.2361 2538.0497 -2223.4357 0 1155500 -2223.4398 -2223.4398 -42.501307 -41.661895 -87.510207 1.6681799 -2223.4398 0 1155600 -2223.44 -2223.44 6.2176092 -69.565063 91.854378 -3.6364881 -2223.44 0 1155700 -2223.44 -2223.44 -30.335612 -28.639067 -24.152084 -38.215685 -2223.44 0 1155800 -2223.44 -2223.44 0.39737792 5.0438856 -2.220263 -1.6314888 -2223.44 0 1155900 -2223.44 -2223.44 0.5858709 1.6405763 1.8513772 -1.7343408 -2223.44 0 1156000 -2223.44 -2223.44 0.081597217 -0.75788095 0.92787725 0.074795358 -2223.44 0 1156024 -2223.44 -2223.44 0.10231705 0.095227158 0.25790938 -0.046185396 -2223.44 0 Loop time of 1.34622 on 1 procs for 576 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 = -2223.43574646 -2223.44000075 -2223.44000075 Force two-norm initial, final = 6.1213 0.000315609 Force max component initial, final = 4.03845 0.000244548 Final line search alpha, max atom move = 1 0.000244548 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92735 | 0.92735 | 0.92735 | 0.0 | 68.89 Neigh | 0.23208 | 0.23208 | 0.23208 | 0.0 | 17.24 Comm | 0.076861 | 0.076861 | 0.076861 | 0.0 | 5.71 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.05 Other | | 0.1091 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59990 ave 59990 max 59990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59990 Ave neighs/atom = 517.155 Neighbor list builds = 204 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156024 -2222.8024 -2222.8024 3284.2899 -4188.0804 4482.8429 9558.1072 -2222.8024 0 1156100 -2222.8296 -2222.8296 -26.20295 -94.380843 53.90726 -38.135267 -2222.8296 0 1156200 -2222.8306 -2222.8306 28.177148 21.193559 40.41214 22.925744 -2222.8306 0 1156300 -2222.8306 -2222.8306 4.4395294 -10.644708 28.667809 -4.7045131 -2222.8306 0 1156400 -2222.8306 -2222.8306 -12.97521 -10.357622 -12.752452 -15.815556 -2222.8306 0 1156500 -2222.8306 -2222.8306 0.98907287 -9.9325614 3.9401743 8.9596057 -2222.8306 0 1156600 -2222.8306 -2222.8306 -0.0036018441 -0.041066918 0.002972547 0.027288839 -2222.8306 0 1156700 -2222.8306 -2222.8306 -0.00012798899 -0.00023770391 9.4087974e-05 -0.00024035103 -2222.8306 0 1156800 -2222.8306 -2222.8306 2.100564e-09 -2.3718677e-08 1.9993709e-08 1.002666e-08 -2222.8306 0 1156817 -2222.8306 -2222.8306 -1.0188346e-07 1.422381e-07 -1.5053258e-07 -2.9735589e-07 -2222.8306 0 Loop time of 2.86135 on 1 procs for 793 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 = -2222.80241963 -2222.83063424 -2222.83063424 Force two-norm initial, final = 11.1565 3.46217e-10 Force max component initial, final = 9.0644 2.81981e-10 Final line search alpha, max atom move = 1 2.81981e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0109 | 2.0109 | 2.0109 | 0.0 | 70.28 Neigh | 0.56207 | 0.56207 | 0.56207 | 0.0 | 19.64 Comm | 0.072508 | 0.072508 | 0.072508 | 0.0 | 2.53 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.03 Other | | 0.2147 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59966 ave 59966 max 59966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59966 Ave neighs/atom = 516.948 Neighbor list builds = 206 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156817 -2221.9133 -2221.9133 4719.9656 -3995.076 4501.7402 13653.233 -2221.9133 0 1156900 -2221.9668 -2221.9668 -170.37273 -306.07412 -258.90648 53.862423 -2221.9668 0 1157000 -2221.9675 -2221.9675 -7.5807141 6.6165946 -20.908441 -8.4502961 -2221.9675 0 1157100 -2221.9675 -2221.9675 -28.062075 -59.717303 -8.7337823 -15.735138 -2221.9675 0 1157200 -2221.9675 -2221.9675 -0.53766992 -0.77139978 -0.54573144 -0.29587854 -2221.9675 0 1157300 -2221.9675 -2221.9675 0.61454844 0.2220557 0.34842353 1.2731661 -2221.9675 0 1157400 -2221.9675 -2221.9675 0.14991044 0.05314329 0.33203692 0.064551123 -2221.9675 0 1157500 -2221.9675 -2221.9675 0.019612074 0.021095788 0.0076374726 0.030102961 -2221.9675 0 1157596 -2221.9675 -2221.9675 -0.0002348696 -0.00023534151 -0.00025727023 -0.00021199706 -2221.9675 0 Loop time of 2.32664 on 1 procs for 779 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 = -2221.91332726 -2221.96754033 -2221.96754033 Force two-norm initial, final = 14.7385 5.00629e-07 Force max component initial, final = 12.9503 2.4406e-07 Final line search alpha, max atom move = 1 2.4406e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.628 | 1.628 | 1.628 | 0.0 | 69.97 Neigh | 0.38299 | 0.38299 | 0.38299 | 0.0 | 16.46 Comm | 0.0917 | 0.0917 | 0.0917 | 0.0 | 3.94 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.04 Other | | 0.2229 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 176 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157596 -2220.9587 -2220.9587 5313.4084 -3475.4676 4155.8612 15259.832 -2220.9587 0 1157600 -2220.9782 -2220.9782 -13373.553 -20945.812 -20159.644 984.79569 -2220.9782 0 1157700 -2221.0233 -2221.0233 -596.43961 -407.1734 -682.03289 -700.11254 -2221.0233 0 1157800 -2221.0238 -2221.0238 -13.368163 -44.388965 17.072125 -12.78765 -2221.0238 0 1157900 -2221.0238 -2221.0238 3.4281746 10.829187 -3.6501326 3.1054696 -2221.0238 0 1158000 -2221.0238 -2221.0238 1.5085349 6.2679472 -2.3463186 0.60397601 -2221.0238 0 1158100 -2221.0238 -2221.0238 -0.44224519 -0.46477829 -0.30731599 -0.5546413 -2221.0238 0 1158200 -2221.0238 -2221.0238 -0.29108637 -0.95016294 0.11569447 -0.038790634 -2221.0238 0 1158300 -2221.0238 -2221.0238 -0.003191264 0.045158642 -0.0049736566 -0.049758777 -2221.0238 0 1158400 -2221.0238 -2221.0238 -5.3560277e-05 -0.00029329902 0.00015657623 -2.3958043e-05 -2221.0238 0 1158500 -2221.0238 -2221.0238 -8.1167776e-08 -1.0749423e-08 8.0039132e-08 -3.1279304e-07 -2221.0238 0 1158501 -2221.0238 -2221.0238 6.0479977e-08 6.4950274e-08 2.9480588e-08 8.7009068e-08 -2221.0238 0 Loop time of 2.25593 on 1 procs for 905 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 = -2220.95866727 -2221.02384044 -2221.02384044 Force two-norm initial, final = 16.0173 1.86982e-10 Force max component initial, final = 14.478 8.25465e-11 Final line search alpha, max atom move = 1 8.25465e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6154 | 1.6154 | 1.6154 | 0.0 | 71.61 Neigh | 0.40473 | 0.40473 | 0.40473 | 0.0 | 17.94 Comm | 0.065288 | 0.065288 | 0.065288 | 0.0 | 2.89 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.04 Other | | 0.1693 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 246 Dangerous builds = 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 : 1158501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158501 -2220.0609 -2220.0609 5092.079 -2945.5002 3618.2957 14603.441 -2220.0609 0 1158600 -2220.1204 -2220.1204 -578.15091 -986.74742 -481.62024 -266.08507 -2220.1204 0 1158700 -2220.1207 -2220.1207 -34.575118 -8.2250287 -26.43759 -69.062734 -2220.1207 0 1158800 -2220.1207 -2220.1207 12.440041 30.040871 48.991359 -41.712108 -2220.1207 0 1158900 -2220.1207 -2220.1207 2.2978701 4.1860825 5.121959 -2.4144311 -2220.1207 0 1159000 -2220.1207 -2220.1207 -1.1163694 -1.1672573 -1.2613077 -0.92054305 -2220.1207 0 1159100 -2220.1207 -2220.1207 -1.3820934 0.63387032 -1.2022972 -3.5778532 -2220.1207 0 1159200 -2220.1207 -2220.1207 -0.092427688 -0.089963077 0.066210011 -0.25353 -2220.1207 0 1159212 -2220.1207 -2220.1207 -0.0034445652 0.017719621 0.0096185018 -0.037671818 -2220.1207 0 Loop time of 1.84728 on 1 procs for 711 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 = -2220.06094917 -2220.12068327 -2220.12068327 Force two-norm initial, final = 15.183 7.0434e-05 Force max component initial, final = 13.8594 3.57509e-05 Final line search alpha, max atom move = 1 3.57509e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1966 | 1.1966 | 1.1966 | 0.0 | 64.78 Neigh | 0.4315 | 0.4315 | 0.4315 | 0.0 | 23.36 Comm | 0.075257 | 0.075257 | 0.075257 | 0.0 | 4.07 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.04 Other | | 0.1429 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59896 ave 59896 max 59896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59896 Ave neighs/atom = 516.345 Neighbor list builds = 248 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159212 -2219.287 -2219.287 4438.0497 -2395.1785 2926.0863 12783.241 -2219.287 0 1159300 -2219.3321 -2219.3321 98.600395 318.62751 125.96818 -148.79451 -2219.3321 0 1159400 -2219.3327 -2219.3327 27.049613 31.035453 37.830402 12.282983 -2219.3327 0 1159500 -2219.3327 -2219.3327 -0.13462247 -1.5978638 -1.1755512 2.3695476 -2219.3327 0 1159600 -2219.3327 -2219.3327 -7.3772819 -6.3159362 -11.988302 -3.8276077 -2219.3327 0 1159700 -2219.3327 -2219.3327 0.17319006 0.13730627 0.13543903 0.24682488 -2219.3327 0 1159800 -2219.3327 -2219.3327 0.077460671 0.095251323 0.11325588 0.023874809 -2219.3327 0 1159900 -2219.3327 -2219.3327 0.018395226 -0.041748873 0.086587812 0.010346738 -2219.3327 0 1160000 -2219.3327 -2219.3327 0.0002917943 -0.00038549857 -0.0014719768 0.0027328583 -2219.3327 0 1160100 -2219.3327 -2219.3327 2.2161183e-07 5.7890234e-07 1.9806146e-07 -1.121283e-07 -2219.3327 0 1160108 -2219.3327 -2219.3327 1.0360319e-07 6.7356719e-08 1.088578e-07 1.3459506e-07 -2219.3327 0 Loop time of 2.51849 on 1 procs for 896 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 = -2219.28695223 -2219.33274423 -2219.33274423 Force two-norm initial, final = 13.2079 2.79442e-10 Force max component initial, final = 12.1356 1.27772e-10 Final line search alpha, max atom move = 1 1.27772e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9496 | 1.9496 | 1.9496 | 0.0 | 77.41 Neigh | 0.28308 | 0.28308 | 0.28308 | 0.0 | 11.24 Comm | 0.090108 | 0.090108 | 0.090108 | 0.0 | 3.58 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.04 Other | | 0.1944 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59879 ave 59879 max 59879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59879 Ave neighs/atom = 516.198 Neighbor list builds = 169 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 : 1160108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160108 -2218.6707 -2218.6707 3592.9143 -1831.1108 2265.0412 10344.812 -2218.6707 0 1160200 -2218.7004 -2218.7004 43.301369 1.031453 13.630386 115.24227 -2218.7004 0 1160300 -2218.7006 -2218.7006 -1.3866054 9.6046477 -4.1938447 -9.5706191 -2218.7006 0 1160400 -2218.7006 -2218.7006 7.6186306 15.041735 2.6270058 5.1871507 -2218.7006 0 1160500 -2218.7006 -2218.7006 -1.4208435 -2.4173943 -0.59281199 -1.2523241 -2218.7006 0 1160600 -2218.7006 -2218.7006 -0.004628895 -0.06584985 0.0071347983 0.044828367 -2218.7006 0 1160700 -2218.7006 -2218.7006 0.0024564362 -0.00071185826 0.0034705782 0.0046105887 -2218.7006 0 1160800 -2218.7006 -2218.7006 -2.6320349e-05 -0.00023225145 5.284822e-05 0.00010044219 -2218.7006 0 1160900 -2218.7006 -2218.7006 -1.5908798e-07 1.9333659e-06 -1.8692875e-06 -5.4134229e-07 -2218.7006 0 1160987 -2218.7006 -2218.7006 1.2227585e-07 5.0819556e-08 1.2869512e-07 1.8731287e-07 -2218.7006 0 Loop time of 2.83444 on 1 procs for 879 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 = -2218.67065003 -2218.70056038 -2218.70056038 Force two-norm initial, final = 10.6436 2.35526e-10 Force max component initial, final = 9.82328 1.77866e-10 Final line search alpha, max atom move = 1 1.77866e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2045 | 2.2045 | 2.2045 | 0.0 | 77.78 Neigh | 0.28819 | 0.28819 | 0.28819 | 0.0 | 10.17 Comm | 0.1125 | 0.1125 | 0.1125 | 0.0 | 3.97 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.04 Other | | 0.2279 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59851 ave 59851 max 59851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59851 Ave neighs/atom = 515.957 Neighbor list builds = 175 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 : 1160987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160987 -2218.2287 -2218.2287 2568.8502 -1347.9847 1586.6884 7467.847 -2218.2287 0 1161000 -2218.2414 -2218.2414 305.77282 230.38189 424.1168 262.81977 -2218.2414 0 1161100 -2218.2445 -2218.2445 10.166575 15.659672 19.389772 -4.5497204 -2218.2445 0 1161200 -2218.2445 -2218.2445 7.2695989 9.8067389 14.853372 -2.8513138 -2218.2445 0 1161300 -2218.2445 -2218.2445 -0.94075193 -6.344184 0.57946488 2.9424633 -2218.2445 0 1161400 -2218.2445 -2218.2445 1.4734209 4.3108074 1.3935488 -1.2840936 -2218.2445 0 1161500 -2218.2445 -2218.2445 -0.57704991 -0.30571788 -2.0169284 0.59149655 -2218.2445 0 1161600 -2218.2445 -2218.2445 0.063517365 0.049346423 0.07414864 0.067057031 -2218.2445 0 1161700 -2218.2445 -2218.2445 4.1283848e-05 -0.0012157279 0.011437406 -0.010097827 -2218.2445 0 1161796 -2218.2445 -2218.2445 7.1399738e-07 1.0263791e-06 6.5344824e-07 4.6216478e-07 -2218.2445 0 Loop time of 1.81197 on 1 procs for 809 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 = -2218.22872985 -2218.24450486 -2218.24450486 Force two-norm initial, final = 7.67732 1.77983e-09 Force max component initial, final = 7.09291 9.75036e-10 Final line search alpha, max atom move = 1 9.75036e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3447 | 1.3447 | 1.3447 | 0.0 | 74.21 Neigh | 0.25056 | 0.25056 | 0.25056 | 0.0 | 13.83 Comm | 0.063835 | 0.063835 | 0.063835 | 0.0 | 3.52 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.06 Other | | 0.1517 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 196 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161796 -2217.9686 -2217.9686 1515.9688 -788.21796 927.85303 4408.2712 -2217.9686 0 1161800 -2217.9703 -2217.9703 -3912.0061 -6155.3554 -6004.1202 423.45739 -2217.9703 0 1161900 -2217.9742 -2217.9742 100.86494 231.21462 -244.4972 315.8774 -2217.9742 0 1162000 -2217.9743 -2217.9743 -30.680822 -32.713323 -76.893393 17.564251 -2217.9743 0 1162100 -2217.9743 -2217.9743 0.35306822 -0.12113043 2.2909999 -1.1106648 -2217.9743 0 1162200 -2217.9743 -2217.9743 0.28886077 0.81669358 -0.12725236 0.1771411 -2217.9743 0 1162277 -2217.9743 -2217.9743 -0.032691402 -0.04574661 0.014617938 -0.066945536 -2217.9743 0 Loop time of 1.00893 on 1 procs for 481 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 = -2217.9685804 -2217.97429657 -2217.97429657 Force two-norm initial, final = 4.53367 9.46629e-05 Force max component initial, final = 4.18762 6.35941e-05 Final line search alpha, max atom move = 1 6.35941e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68774 | 0.68774 | 0.68774 | 0.0 | 68.17 Neigh | 0.20036 | 0.20036 | 0.20036 | 0.0 | 19.86 Comm | 0.037086 | 0.037086 | 0.037086 | 0.0 | 3.68 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.06 Other | | 0.08304 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59819 ave 59819 max 59819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59819 Ave neighs/atom = 515.681 Neighbor list builds = 138 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162277 -2217.8924 -2217.8924 439.67759 -248.00516 264.55494 1302.483 -2217.8924 0 1162300 -2217.893 -2217.893 -30.745667 -17.646064 -43.594317 -30.996621 -2217.893 0 1162400 -2217.8931 -2217.8931 -8.3413526 -10.462832 -11.830162 -2.731064 -2217.8931 0 1162500 -2217.8931 -2217.8931 -2.8354277 -17.092853 2.614231 5.9723389 -2217.8931 0 1162600 -2217.8931 -2217.8931 -1.5857802 -1.8184208 -1.3280509 -1.610869 -2217.8931 0 1162612 -2217.8931 -2217.8931 -0.093200998 0.10719303 -0.03593583 -0.35086019 -2217.8931 0 Loop time of 1.05374 on 1 procs for 335 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 = -2217.89237125 -2217.89309862 -2217.89309862 Force two-norm initial, final = 1.36401 0.00038252 Force max component initial, final = 1.23741 0.000333329 Final line search alpha, max atom move = 1 0.000333329 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62589 | 0.62589 | 0.62589 | 0.0 | 59.40 Neigh | 0.29136 | 0.29136 | 0.29136 | 0.0 | 27.65 Comm | 0.045313 | 0.045313 | 0.045313 | 0.0 | 4.30 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.04 Other | | 0.09067 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 Neighbor list builds = 144 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162612 -2218.0002 -2218.0002 -541.61699 323.41813 -304.48372 -1643.7854 -2218.0002 0 1162700 -2218.0012 -2218.0012 -69.481645 31.464401 -191.8317 -48.077637 -2218.0012 0 1162800 -2218.0012 -2218.0012 -0.34229188 7.9167663 -8.294573 -0.64906897 -2218.0012 0 1162900 -2218.0012 -2218.0012 -3.2327454 -4.0521163 -5.1348646 -0.51125519 -2218.0012 0 1163000 -2218.0012 -2218.0012 0.11926576 -0.39914 0.50319689 0.25374039 -2218.0012 0 1163100 -2218.0012 -2218.0012 -0.25090736 -0.35556927 -0.50014704 0.10299423 -2218.0012 0 1163200 -2218.0012 -2218.0012 -0.11722297 -0.10694652 -0.18410328 -0.06061912 -2218.0012 0 1163300 -2218.0012 -2218.0012 -0.0065672674 0.0093671241 -0.01840764 -0.010661287 -2218.0012 0 1163400 -2218.0012 -2218.0012 -0.00035995614 -0.0010261058 -0.00011545513 6.1692481e-05 -2218.0012 0 1163500 -2218.0012 -2218.0012 1.065617e-06 8.4018307e-07 6.478144e-07 1.7088534e-06 -2218.0012 0 1163600 -2218.0012 -2218.0012 8.0780932e-08 1.1495705e-08 1.2571199e-07 1.051351e-07 -2218.0012 0 1163625 -2218.0012 -2218.0012 -1.9322593e-07 -6.1692096e-09 -4.1146637e-07 -1.6204222e-07 -2218.0012 0 Loop time of 2.21036 on 1 procs for 1013 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 = -2218.00020703 -2218.0012149 -2218.0012149 Force two-norm initial, final = 1.70393 4.21831e-10 Force max component initial, final = 1.5617 3.90906e-10 Final line search alpha, max atom move = 1 3.90906e-10 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7031 | 1.7031 | 1.7031 | 0.0 | 77.05 Neigh | 0.17799 | 0.17799 | 0.17799 | 0.0 | 8.05 Comm | 0.12299 | 0.12299 | 0.12299 | 0.0 | 5.56 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.05 Other | | 0.2049 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59737 ave 59737 max 59737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59737 Ave neighs/atom = 514.974 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163625 -2218.2918 -2218.2918 -1573.7514 828.95156 -929.61842 -4620.5872 -2218.2918 0 1163700 -2218.2982 -2218.2982 9.6496188 15.109462 6.0912336 7.748161 -2218.2982 0 1163800 -2218.2983 -2218.2983 20.738158 23.529551 20.826767 17.858156 -2218.2983 0 1163900 -2218.2983 -2218.2983 -1.1649178 -6.9810418 3.2907164 0.19557196 -2218.2983 0 1164000 -2218.2983 -2218.2983 -0.42733331 -1.1381936 -0.48674761 0.34294128 -2218.2983 0 1164100 -2218.2983 -2218.2983 -0.052137309 -0.083193903 -0.012891433 -0.060326591 -2218.2983 0 1164200 -2218.2983 -2218.2983 -0.0013171203 -0.00089138477 -0.0015717576 -0.0014882186 -2218.2983 0 1164300 -2218.2983 -2218.2983 -4.7490842e-05 -4.4065394e-05 -9.1992339e-05 -6.4147925e-06 -2218.2983 0 1164400 -2218.2983 -2218.2983 6.7138121e-06 1.0491575e-05 4.0478626e-06 5.6019989e-06 -2218.2983 0 1164460 -2218.2983 -2218.2983 4.8925097e-08 -1.0493774e-07 -1.2193459e-08 2.6390649e-07 -2218.2983 0 Loop time of 2.32094 on 1 procs for 835 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 = -2218.29183268 -2218.29830889 -2218.29830889 Force two-norm initial, final = 4.7391 2.7382e-10 Force max component initial, final = 4.3897 2.50721e-10 Final line search alpha, max atom move = 1 2.50721e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.696 | 1.696 | 1.696 | 0.0 | 73.08 Neigh | 0.27506 | 0.27506 | 0.27506 | 0.0 | 11.85 Comm | 0.11423 | 0.11423 | 0.11423 | 0.0 | 4.92 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.04 Other | | 0.2343 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 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 : 1164460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164460 -2218.764 -2218.764 -2474.8139 1332.2657 -1476.2639 -7280.4435 -2218.764 0 1164500 -2218.7794 -2218.7794 488.28439 677.53274 235.43751 551.88293 -2218.7794 0 1164600 -2218.7804 -2218.7804 16.087359 1.9497204 -13.357298 59.669656 -2218.7804 0 1164700 -2218.7804 -2218.7804 -3.2381278 10.652793 -4.6169027 -15.750274 -2218.7804 0 1164800 -2218.7805 -2218.7805 0.2442746 0.34916322 -0.10637912 0.49003971 -2218.7805 0 1164900 -2218.7805 -2218.7805 1.9989132 1.2383137 4.1472491 0.6111767 -2218.7805 0 1164977 -2218.7805 -2218.7805 -0.016777998 -0.25729708 -0.22622142 0.4331845 -2218.7805 0 Loop time of 1.30303 on 1 procs for 517 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 = -2218.76404459 -2218.78045286 -2218.78045286 Force two-norm initial, final = 7.47637 0.000537915 Force max component initial, final = 6.91592 0.000411502 Final line search alpha, max atom move = 1 0.000411502 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84685 | 0.84685 | 0.84685 | 0.0 | 64.99 Neigh | 0.28055 | 0.28055 | 0.28055 | 0.0 | 21.53 Comm | 0.064055 | 0.064055 | 0.064055 | 0.0 | 4.92 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.05 Other | | 0.1108 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 176 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164977 -2219.407 -2219.407 -3380.2001 1762.5273 -2155.3685 -9747.7592 -2219.407 0 1165000 -2219.4334 -2219.4334 -288.85056 -133.23654 -323.79933 -409.5158 -2219.4334 0 1165100 -2219.4368 -2219.4368 -73.003642 -121.40876 -33.747939 -63.854223 -2219.4368 0 1165200 -2219.4369 -2219.4369 2.5332227 0.028339028 -0.063484956 7.6348141 -2219.4369 0 1165300 -2219.4369 -2219.4369 -40.834237 -4.0347496 -69.31583 -49.152131 -2219.4369 0 1165400 -2219.4369 -2219.4369 -6.8906726 -12.296803 -1.6807719 -6.6944425 -2219.4369 0 1165500 -2219.4369 -2219.4369 -0.11515227 -0.12773051 -0.09377905 -0.12394725 -2219.4369 0 1165600 -2219.4369 -2219.4369 -0.032626112 0.016980824 0.019263836 -0.134123 -2219.4369 0 1165700 -2219.4369 -2219.4369 0.00027069283 -0.0038964835 0.0034591814 0.0012493806 -2219.4369 0 1165800 -2219.4369 -2219.4369 9.2759065e-06 -7.9470136e-05 3.0741225e-05 7.655663e-05 -2219.4369 0 1165896 -2219.4369 -2219.4369 7.3716051e-08 -9.0525307e-10 9.6606703e-09 2.1239274e-07 -2219.4369 0 Loop time of 2.40842 on 1 procs for 919 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 = -2219.40699429 -2219.43687558 -2219.43687558 Force two-norm initial, final = 10.0394 2.88734e-10 Force max component initial, final = 9.25818 2.0173e-10 Final line search alpha, max atom move = 1 2.0173e-10 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.85 | 1.85 | 1.85 | 0.0 | 76.81 Neigh | 0.27183 | 0.27183 | 0.27183 | 0.0 | 11.29 Comm | 0.07159 | 0.07159 | 0.07159 | 0.0 | 2.97 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.05 Other | | 0.2136 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 170 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165896 -2220.2005 -2220.2005 -4131.1623 2185.2075 -2749.408 -11829.287 -2220.2005 0 1165900 -2220.2248 -2220.2248 -283.08287 3019.2547 7583.4547 -11451.958 -2220.2248 0 1166000 -2220.2447 -2220.2447 56.085427 36.725535 61.623246 69.9075 -2220.2447 0 1166100 -2220.2451 -2220.2451 8.151101 -1.8286147 35.263836 -8.9819181 -2220.2451 0 1166200 -2220.2451 -2220.2451 -1.0097067 8.6251285 -1.9954712 -9.6587774 -2220.2451 0 1166300 -2220.2451 -2220.2451 3.001858 3.4564392 4.3389224 1.2102125 -2220.2451 0 1166400 -2220.2451 -2220.2451 -0.6540324 0.35044118 -1.9320929 -0.3804455 -2220.2451 0 1166500 -2220.2451 -2220.2451 -0.14619251 -0.85892808 0.48972587 -0.069375332 -2220.2451 0 1166600 -2220.2451 -2220.2451 6.9406286 5.9390845 0.039140938 14.84366 -2220.2451 0 1166700 -2220.2451 -2220.2451 0.12625406 -0.17424888 0.29092508 0.26208597 -2220.2451 0 1166749 -2220.2451 -2220.2451 -0.020265034 -0.0048212004 -0.020811762 -0.03516214 -2220.2451 0 Loop time of 2.63778 on 1 procs for 853 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 = -2220.20052304 -2220.24514699 -2220.24514699 Force two-norm initial, final = 12.2156 3.98686e-05 Force max component initial, final = 11.2326 3.33897e-05 Final line search alpha, max atom move = 1 3.33897e-05 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8642 | 1.8642 | 1.8642 | 0.0 | 70.67 Neigh | 0.3561 | 0.3561 | 0.3561 | 0.0 | 13.50 Comm | 0.13288 | 0.13288 | 0.13288 | 0.0 | 5.04 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.04 Other | | 0.2834 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59731 ave 59731 max 59731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59731 Ave neighs/atom = 514.922 Neighbor list builds = 241 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166749 -2221.1054 -2221.1054 -4606.4345 2651.8668 -3253.2845 -13217.886 -2221.1054 0 1166800 -2221.16 -2221.16 18.807398 -24.097106 407.48703 -326.96773 -2221.16 0 1166900 -2221.1617 -2221.1617 78.260835 -24.021737 182.30272 76.501518 -2221.1617 0 1167000 -2221.1618 -2221.1618 -107.72569 -104.90995 -102.08115 -116.18596 -2221.1618 0 1167100 -2221.1618 -2221.1618 -0.91987922 -0.94105578 -0.79487564 -1.0237062 -2221.1618 0 1167200 -2221.1618 -2221.1618 -0.18737259 -1.1020341 0.58360919 -0.043692861 -2221.1618 0 1167300 -2221.1618 -2221.1618 -0.19535865 -0.19465492 -0.053499409 -0.33792163 -2221.1618 0 1167341 -2221.1618 -2221.1618 0.08429619 -0.012861197 0.3529887 -0.087238936 -2221.1618 0 Loop time of 2.19696 on 1 procs for 592 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.10543669 -2221.16180628 -2221.16180628 Force two-norm initial, final = 13.7232 0.0004193 Force max component initial, final = 12.5478 0.000335015 Final line search alpha, max atom move = 1 0.000335015 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5285 | 1.5285 | 1.5285 | 0.0 | 69.58 Neigh | 0.35453 | 0.35453 | 0.35453 | 0.0 | 16.14 Comm | 0.12977 | 0.12977 | 0.12977 | 0.0 | 5.91 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.03 Other | | 0.1833 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 184 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167341 -2222.0476 -2222.0476 -4728.0503 3126.9685 -3701.7409 -13609.378 -2222.0476 0 1167400 -2222.1053 -2222.1053 -997.69641 -2079.1237 -423.69501 -490.27048 -2222.1053 0 1167500 -2222.1072 -2222.1072 24.220772 32.826335 -61.556755 101.39274 -2222.1072 0 1167600 -2222.1073 -2222.1073 -10.450841 11.350575 -22.594124 -20.108975 -2222.1073 0 1167700 -2222.1073 -2222.1073 -5.2608566 -7.0425569 -6.1058834 -2.6341294 -2222.1073 0 1167800 -2222.1073 -2222.1073 -0.54505124 -0.50953382 -1.1314892 0.0058693376 -2222.1073 0 1167900 -2222.1073 -2222.1073 -0.015207699 -0.013883642 -0.013227629 -0.018511825 -2222.1073 0 1168000 -2222.1073 -2222.1073 -6.3000488e-05 0.0088178181 -0.012908727 0.0039019076 -2222.1073 0 1168100 -2222.1073 -2222.1073 -2.5253155e-06 7.5308752e-07 -1.5269062e-05 6.940028e-06 -2222.1073 0 1168193 -2222.1073 -2222.1073 3.2148127e-07 5.2860324e-07 4.4628348e-07 -1.0442909e-08 -2222.1073 0 Loop time of 1.84455 on 1 procs for 852 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 = -2222.04758024 -2222.10732853 -2222.10732853 Force two-norm initial, final = 14.2751 7.34176e-10 Force max component initial, final = 12.9156 5.01428e-10 Final line search alpha, max atom move = 1 5.01428e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4007 | 1.4007 | 1.4007 | 0.0 | 75.93 Neigh | 0.24556 | 0.24556 | 0.24556 | 0.0 | 13.31 Comm | 0.065906 | 0.065906 | 0.065906 | 0.0 | 3.57 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.05 Other | | 0.1313 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 232 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168193 -2222.9049 -2222.9049 -4114.8639 3588.0985 -4010.6155 -11922.075 -2222.9049 0 1168200 -2222.9377 -2222.9377 -722.8873 -1215.2539 -471.83372 -481.57427 -2222.9377 0 1168300 -2222.9528 -2222.9528 -64.084326 -129.03913 -10.718372 -52.495474 -2222.9528 0 1168400 -2222.9529 -2222.9529 -12.176085 6.7980227 -20.512863 -22.813416 -2222.9529 0 1168500 -2222.9529 -2222.9529 3.6407383 5.7209139 1.6188598 3.5824411 -2222.9529 0 1168600 -2222.9529 -2222.9529 9.93534 5.6417272 11.402322 12.761971 -2222.9529 0 1168700 -2222.9529 -2222.9529 1.3365048 0.99562572 0.25971894 2.7541699 -2222.9529 0 1168800 -2222.9529 -2222.9529 -0.39054566 -0.28517791 -0.63930241 -0.24715666 -2222.9529 0 1168900 -2222.9529 -2222.9529 0.0054710276 0.036689036 0.0032493389 -0.023525293 -2222.9529 0 1169000 -2222.9529 -2222.9529 2.4495749e-05 -0.00042755091 0.00029322635 0.00020781181 -2222.9529 0 1169100 -2222.9529 -2222.9529 6.1482082e-07 2.6255537e-07 8.357204e-07 7.4618668e-07 -2222.9529 0 1169170 -2222.9529 -2222.9529 7.4601373e-07 4.0999073e-07 7.0706418e-07 1.1209863e-06 -2222.9529 0 Loop time of 2.68897 on 1 procs for 977 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 = -2222.90493158 -2222.95287563 -2222.95287563 Force two-norm initial, final = 12.9158 1.36578e-09 Force max component initial, final = 11.3109 1.06359e-09 Final line search alpha, max atom move = 1 1.06359e-09 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9477 | 1.9477 | 1.9477 | 0.0 | 72.43 Neigh | 0.3125 | 0.3125 | 0.3125 | 0.0 | 11.62 Comm | 0.13691 | 0.13691 | 0.13691 | 0.0 | 5.09 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.013397 | 0.013397 | 0.013397 | 0.0 | 0.50 Other | | 0.2782 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 210 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169170 -2223.4975 -2223.4975 -2789.8548 3876.6309 -4091.2471 -8154.9482 -2223.4975 0 1169200 -2223.5186 -2223.5186 -110.43494 28.58036 -57.648294 -302.2369 -2223.5186 0 1169300 -2223.5207 -2223.5207 -105.49319 -18.394104 -194.06728 -104.01819 -2223.5207 0 1169400 -2223.5208 -2223.5208 0.46438763 -3.6330037 -2.3454515 7.3716181 -2223.5208 0 1169500 -2223.5208 -2223.5208 -0.54035852 -3.5352394 -3.5375225 5.4516864 -2223.5208 0 1169600 -2223.5208 -2223.5208 -0.55320874 -0.82519171 -0.36909048 -0.46534403 -2223.5208 0 1169700 -2223.5208 -2223.5208 -0.25361767 -0.21932908 0.026534069 -0.568058 -2223.5208 0 1169800 -2223.5208 -2223.5208 -0.007742238 0.0029261615 -0.011278105 -0.01487477 -2223.5208 0 1169823 -2223.5208 -2223.5208 -0.0069690107 -0.0047859035 -0.01366777 -0.0024533588 -2223.5208 0 Loop time of 1.70506 on 1 procs for 653 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.49750174 -2223.5207794 -2223.5207794 Force two-norm initial, final = 9.72735 1.56927e-05 Force max component initial, final = 7.73492 1.29636e-05 Final line search alpha, max atom move = 1 1.29636e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.236 | 1.236 | 1.236 | 0.0 | 72.49 Neigh | 0.24319 | 0.24319 | 0.24319 | 0.0 | 14.26 Comm | 0.056181 | 0.056181 | 0.056181 | 0.0 | 3.29 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.05 Other | | 0.1686 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 193 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169823 -2223.62 -2223.62 -414.89925 4065.6009 -3779.0843 -1531.2144 -2223.62 0 1169900 -2223.6229 -2223.6229 24.977627 53.218233 40.059868 -18.345219 -2223.6229 0 1170000 -2223.623 -2223.623 13.946795 33.607542 -13.662425 21.895266 -2223.623 0 1170100 -2223.623 -2223.623 6.3984542 11.278448 1.5175827 6.3993317 -2223.623 0 1170200 -2223.623 -2223.623 -2.4457802 -1.9533815 -2.3953102 -2.9886488 -2223.623 0 1170300 -2223.623 -2223.623 -0.038004123 0.26779813 -0.21730317 -0.16450733 -2223.623 0 1170400 -2223.623 -2223.623 -0.08986119 0.15286801 -0.30267457 -0.11977701 -2223.623 0 1170480 -2223.623 -2223.623 -0.099337078 -0.19943857 -0.072769516 -0.025803146 -2223.623 0 Loop time of 1.75923 on 1 procs for 657 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 = -2223.61998744 -2223.62298811 -2223.62298811 Force two-norm initial, final = 5.52287 0.00027855 Force max component initial, final = 3.85555 0.000189097 Final line search alpha, max atom move = 1 0.000189097 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2283 | 1.2283 | 1.2283 | 0.0 | 69.82 Neigh | 0.29664 | 0.29664 | 0.29664 | 0.0 | 16.86 Comm | 0.068017 | 0.068017 | 0.068017 | 0.0 | 3.87 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.05 Other | | 0.1652 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 Neighbor list builds = 168 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170480 -2223.1282 -2223.1282 2608.8946 3863.6035 -3094.0034 7057.0837 -2223.1282 0 1170500 -2223.1435 -2223.1435 -128.22285 -47.137965 -1654.4053 1316.8747 -2223.1435 0 1170600 -2223.1454 -2223.1454 64.602774 128.42358 1.511619 63.873126 -2223.1454 0 1170700 -2223.1455 -2223.1455 -6.4193158 0.71450127 -11.66533 -8.3071185 -2223.1455 0 1170800 -2223.1455 -2223.1455 11.115709 10.501486 20.21261 2.6330302 -2223.1455 0 1170900 -2223.1455 -2223.1455 -0.11624914 0.61117855 1.2995871 -2.2595131 -2223.1455 0 1171000 -2223.1455 -2223.1455 0.187267 0.18067727 -0.51087953 0.89200327 -2223.1455 0 1171100 -2223.1455 -2223.1455 -0.030816245 -0.12217956 0.072294032 -0.042563208 -2223.1455 0 1171144 -2223.1455 -2223.1455 -0.14528003 -0.20368654 -0.26501273 0.032859168 -2223.1455 0 Loop time of 2.349 on 1 procs for 664 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 = -2223.12819424 -2223.14549789 -2223.14549789 Force two-norm initial, final = 8.48591 0.000327301 Force max component initial, final = 6.69231 0.000251383 Final line search alpha, max atom move = 1 0.000251383 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7084 | 1.7084 | 1.7084 | 0.0 | 72.73 Neigh | 0.34767 | 0.34767 | 0.34767 | 0.0 | 14.80 Comm | 0.10779 | 0.10779 | 0.10779 | 0.0 | 4.59 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.03 Other | | 0.1843 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 177 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171144 -2222.0457 -2222.0457 5754.0785 3275.8193 -2142.2904 16128.707 -2222.0457 0 1171200 -2222.1191 -2222.1191 300.90113 500.69154 103.34578 298.66608 -2222.1191 0 1171300 -2222.1211 -2222.1211 234.49165 230.00682 383.34649 90.121623 -2222.1211 0 1171400 -2222.1212 -2222.1212 -6.4055679 5.6053443 -7.4064238 -17.415624 -2222.1212 0 1171500 -2222.1212 -2222.1212 -2.0034385 -1.6148124 -2.714199 -1.6813041 -2222.1212 0 1171600 -2222.1212 -2222.1212 0.12100887 0.12856389 0.17562319 0.058839524 -2222.1212 0 1171700 -2222.1212 -2222.1212 0.032843474 0.047686576 -2.1156309e-05 0.050865003 -2222.1212 0 1171800 -2222.1212 -2222.1212 0.010401221 0.0056548091 0.015151405 0.01039745 -2222.1212 0 1171900 -2222.1212 -2222.1212 1.1549906e-06 4.2361771e-07 2.1300931e-06 9.1126096e-07 -2222.1212 0 1172000 -2222.1212 -2222.1212 1.0848147e-07 3.9627642e-07 -5.0565537e-08 -2.0266473e-08 -2222.1212 0 Loop time of 2.1405 on 1 procs for 856 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 = -2222.04565581 -2222.12124909 -2222.12124909 Force two-norm initial, final = 16.4874 3.9201e-10 Force max component initial, final = 15.2972 3.75966e-10 Final line search alpha, max atom move = 1 3.75966e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4943 | 1.4943 | 1.4943 | 0.0 | 69.81 Neigh | 0.39672 | 0.39672 | 0.39672 | 0.0 | 18.53 Comm | 0.088478 | 0.088478 | 0.088478 | 0.0 | 4.13 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.04 Other | | 0.1598 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 239 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172000 -2220.5655 -2220.5655 8110.0655 2274.8612 -1223.0875 23278.423 -2220.5655 0 1172100 -2220.712 -2220.712 -37.991779 -352.62164 196.02181 42.624497 -2220.712 0 1172200 -2220.7127 -2220.7127 -47.236433 -42.669728 -25.812109 -73.227462 -2220.7127 0 1172300 -2220.7127 -2220.7127 -0.63110723 0.26589448 1.0641362 -3.2233524 -2220.7127 0 1172400 -2220.7127 -2220.7127 -1.7034539 -5.0396809 -6.5249673 6.4542867 -2220.7127 0 1172500 -2220.7127 -2220.7127 0.23129371 6.0367238 -1.1162951 -4.2265476 -2220.7127 0 1172600 -2220.7127 -2220.7127 -0.66397459 -0.78930233 -1.5005358 0.2979144 -2220.7127 0 1172700 -2220.7127 -2220.7127 -0.13301411 -0.10316024 0.10911854 -0.40500064 -2220.7127 0 1172800 -2220.7127 -2220.7127 0.0093690387 -0.011851229 0.013249272 0.026709073 -2220.7127 0 1172870 -2220.7127 -2220.7127 0.011212477 0.0019530344 -0.0094082818 0.041092679 -2220.7127 0 Loop time of 1.89153 on 1 procs for 870 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 = -2220.56546429 -2220.71270182 -2220.71270182 Force two-norm initial, final = 23.2884 5.16003e-05 Force max component initial, final = 22.0853 3.89829e-05 Final line search alpha, max atom move = 1 3.89829e-05 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3567 | 1.3567 | 1.3567 | 0.0 | 71.73 Neigh | 0.27794 | 0.27794 | 0.27794 | 0.0 | 14.69 Comm | 0.058577 | 0.058577 | 0.058577 | 0.0 | 3.10 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.05 Other | | 0.1972 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 Neighbor list builds = 190 Dangerous builds = 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 : 1172870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172870 -2218.9273 -2218.9273 9373.2773 1120.9938 -521.26923 27520.107 -2218.9273 0 1172900 -2219.1112 -2219.1112 2613.7972 2137.7679 3037.2993 2666.3244 -2219.1112 0 1173000 -2219.1225 -2219.1225 382.85633 333.97568 -91.400083 905.9934 -2219.1225 0 1173100 -2219.1227 -2219.1227 -4.3465556 -9.8597319 -2.3346313 -0.84530363 -2219.1227 0 1173200 -2219.1227 -2219.1227 7.6626102 41.059102 61.515124 -79.586395 -2219.1227 0 1173300 -2219.1227 -2219.1227 -0.63270595 -0.65417155 -1.3998177 0.15587138 -2219.1227 0 1173400 -2219.1227 -2219.1227 0.097007351 0.10344264 0.1098763 0.077703117 -2219.1227 0 1173500 -2219.1227 -2219.1227 -0.047275638 -0.051285851 -0.11776272 0.027221661 -2219.1227 0 1173600 -2219.1227 -2219.1227 2.0676799e-05 6.0065516e-05 2.4994419e-05 -2.3029537e-05 -2219.1227 0 1173624 -2219.1227 -2219.1227 0.00096726532 0.0018810762 0.002299756 -0.0012790362 -2219.1227 0 Loop time of 2.30892 on 1 procs for 754 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 = -2218.92733632 -2219.12274338 -2219.12274338 Force two-norm initial, final = 27.3713 3.07959e-06 Force max component initial, final = 26.1211 2.18393e-06 Final line search alpha, max atom move = 1 2.18393e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6439 | 1.6439 | 1.6439 | 0.0 | 71.20 Neigh | 0.36487 | 0.36487 | 0.36487 | 0.0 | 15.80 Comm | 0.085896 | 0.085896 | 0.085896 | 0.0 | 3.72 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.016451 | 0.016451 | 0.016451 | 0.0 | 0.71 Other | | 0.1976 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59789 ave 59789 max 59789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59789 Ave neighs/atom = 515.422 Neighbor list builds = 189 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 : 1173624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173624 -2217.3117 -2217.3117 9569.1141 119.69312 -16.769764 28604.419 -2217.3117 0 1173700 -2217.5153 -2217.5153 1384.6127 1451.8602 854.80138 1847.1766 -2217.5153 0 1173800 -2217.5182 -2217.5182 -78.697462 -83.811545 -15.243815 -137.03702 -2217.5182 0 1173900 -2217.5183 -2217.5183 83.486039 11.688637 84.156805 154.61267 -2217.5183 0 1174000 -2217.5183 -2217.5183 1.9453164 2.5442679 -6.8266146 10.118296 -2217.5183 0 1174100 -2217.5183 -2217.5183 -0.43388466 -0.93644169 -0.49037936 0.12516707 -2217.5183 0 1174200 -2217.5183 -2217.5183 -0.68632219 -1.7458692 -0.53776468 0.22466732 -2217.5183 0 1174300 -2217.5183 -2217.5183 0.40509192 0.48200219 0.21483128 0.51844229 -2217.5183 0 1174353 -2217.5183 -2217.5183 -0.02104806 -0.049477954 -0.09564419 0.081977962 -2217.5183 0 Loop time of 1.83261 on 1 procs for 729 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 = -2217.31170597 -2217.51827172 -2217.51827172 Force two-norm initial, final = 28.4102 0.000151594 Force max component initial, final = 27.1646 9.08756e-05 Final line search alpha, max atom move = 1 9.08756e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2763 | 1.2763 | 1.2763 | 0.0 | 69.64 Neigh | 0.37431 | 0.37431 | 0.37431 | 0.0 | 20.43 Comm | 0.053215 | 0.053215 | 0.053215 | 0.0 | 2.90 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.04 Other | | 0.1278 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 219 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174353 -2215.8178 -2215.8178 9121.5055 -604.22902 281.54957 27687.196 -2215.8178 0 1174400 -2216.0021 -2216.0021 -370.68948 -439.50003 -427.14268 -245.42572 -2216.0021 0 1174500 -2216.0079 -2216.0079 -36.867238 -39.758682 -61.932051 -8.9109818 -2216.0079 0 1174600 -2216.008 -2216.008 -13.286716 -27.501713 -0.62068957 -11.737744 -2216.008 0 1174700 -2216.008 -2216.008 1.1534781 48.073596 -12.078929 -32.534234 -2216.008 0 1174800 -2216.008 -2216.008 -0.28077125 -0.12449869 0.0029652886 -0.72078036 -2216.008 0 1174900 -2216.008 -2216.008 -0.12379242 -0.11387137 -0.17746181 -0.080044065 -2216.008 0 1175000 -2216.008 -2216.008 -0.14535551 -0.096515502 -0.13365839 -0.20589265 -2216.008 0 1175100 -2216.008 -2216.008 -0.0016201555 0.045541103 0.025486806 -0.075888375 -2216.008 0 1175200 -2216.008 -2216.008 0.00014482403 0.00053444695 0.00012313233 -0.00022310719 -2216.008 0 1175292 -2216.008 -2216.008 5.5149575e-06 -6.7935652e-07 1.2980961e-05 4.2432682e-06 -2216.008 0 Loop time of 1.83623 on 1 procs for 939 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 = -2215.8177557 -2216.00801939 -2216.00801939 Force two-norm initial, final = 27.4825 1.3085e-08 Force max component initial, final = 26.3082 1.23405e-08 Final line search alpha, max atom move = 1 1.23405e-08 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.341 | 1.341 | 1.341 | 0.0 | 73.03 Neigh | 0.27294 | 0.27294 | 0.27294 | 0.0 | 14.86 Comm | 0.065021 | 0.065021 | 0.065021 | 0.0 | 3.54 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.013715 | 0.013715 | 0.013715 | 0.0 | 0.75 Other | | 0.1433 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 229 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175292 -2214.4912 -2214.4912 8287.9997 -942.18576 377.0365 25429.148 -2214.4912 0 1175300 -2214.6012 -2214.6012 -6457.6539 -8411.4953 -12361.485 1400.0189 -2214.6012 0 1175400 -2214.6502 -2214.6502 -430.67055 280.35835 -421.69378 -1150.6762 -2214.6502 0 1175500 -2214.6507 -2214.6507 -10.429887 -14.679502 -12.639516 -3.9706421 -2214.6507 0 1175600 -2214.6507 -2214.6507 26.66358 26.284649 9.4687973 44.237295 -2214.6507 0 1175700 -2214.6507 -2214.6507 21.049041 19.76688 12.50899 30.871254 -2214.6507 0 1175800 -2214.6507 -2214.6507 -1.1128996 -0.46329792 -0.81039379 -2.0650071 -2214.6507 0 1175900 -2214.6507 -2214.6507 -0.30496923 -0.47411957 0.2957155 -0.73650363 -2214.6507 0 1176000 -2214.6507 -2214.6507 -0.37607917 0.72541149 -0.78960454 -1.0640445 -2214.6507 0 1176100 -2214.6507 -2214.6507 0.52052301 0.58347677 0.50218202 0.47591024 -2214.6507 0 1176200 -2214.6507 -2214.6507 -0.0019233385 -0.0034209885 -0.0017117869 -0.0006372401 -2214.6507 0 1176300 -2214.6507 -2214.6507 -9.5976561e-06 -5.1251443e-05 2.313252e-05 -6.7404527e-07 -2214.6507 0 1176400 -2214.6507 -2214.6507 -1.7110625e-06 -2.9835078e-05 8.6705149e-06 1.6031375e-05 -2214.6507 0 1176500 -2214.6507 -2214.6507 2.8262859e-08 1.9139642e-07 -1.2379175e-09 -1.0536993e-07 -2214.6507 0 1176527 -2214.6507 -2214.6507 -7.0345393e-08 -3.5500573e-08 -8.42524e-08 -9.1283208e-08 -2214.6507 0 Loop time of 3.14668 on 1 procs for 1235 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 = -2214.49116458 -2214.65069114 -2214.65069114 Force two-norm initial, final = 25.2342 2.02241e-10 Force max component initial, final = 24.176 8.67825e-11 Final line search alpha, max atom move = 1 8.67825e-11 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3667 | 2.3667 | 2.3667 | 0.0 | 75.21 Neigh | 0.36383 | 0.36383 | 0.36383 | 0.0 | 11.56 Comm | 0.17416 | 0.17416 | 0.17416 | 0.0 | 5.53 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Modify | 0.0013678 | 0.0013678 | 0.0013678 | 0.0 | 0.04 Other | | 0.2403 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59713 ave 59713 max 59713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59713 Ave neighs/atom = 514.767 Neighbor list builds = 229 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176527 -2215.0343 -2215.0343 -2127.5194 -480.40542 645.18712 -6547.34 -2215.0343 0 1176600 -2215.0466 -2215.0466 -42.086041 -65.030489 -98.713436 37.485802 -2215.0466 0 1176700 -2215.0469 -2215.0469 -27.571755 -38.368215 -2.9254359 -41.421615 -2215.0469 0 1176800 -2215.0469 -2215.0469 -2.0631265 -5.1684628 0.043060391 -1.0639773 -2215.0469 0 1176900 -2215.0469 -2215.0469 -0.59880811 -0.76060098 1.8936382 -2.9294615 -2215.0469 0 1177000 -2215.0469 -2215.0469 0.43083204 0.028178195 0.41987261 0.8444453 -2215.0469 0 1177100 -2215.0469 -2215.0469 0.28686011 0.073321063 0.46164661 0.32561266 -2215.0469 0 1177200 -2215.0469 -2215.0469 -0.0157316 -0.11583564 0.1494235 -0.080782654 -2215.0469 0 1177275 -2215.0469 -2215.0469 0.42576839 0.34962538 0.019831805 0.90784798 -2215.0469 0 Loop time of 1.91714 on 1 procs for 748 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 = -2215.03430061 -2215.04692264 -2215.04692264 Force two-norm initial, final = 6.53679 0.000932535 Force max component initial, final = 6.22794 0.000863565 Final line search alpha, max atom move = 1 0.000863565 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3508 | 1.3508 | 1.3508 | 0.0 | 70.46 Neigh | 0.29961 | 0.29961 | 0.29961 | 0.0 | 15.63 Comm | 0.096818 | 0.096818 | 0.096818 | 0.0 | 5.05 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.04 Other | | 0.169 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59729 ave 59729 max 59729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59729 Ave neighs/atom = 514.905 Neighbor list builds = 160 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177275 -2213.7437 -2213.7437 7236.8997 -1294.5013 609.49088 22395.71 -2213.7437 0 1177300 -2213.8559 -2213.8559 -1103.4255 -328.103 -1168.5509 -1813.6227 -2213.8559 0 1177400 -2213.8667 -2213.8667 24.312559 40.254344 32.722646 -0.039313931 -2213.8667 0 1177500 -2213.867 -2213.867 3.9313859 12.308854 5.8074805 -6.3221772 -2213.867 0 1177600 -2213.867 -2213.867 -8.5230671 -0.82056556 -12.03924 -12.709395 -2213.867 0 1177700 -2213.867 -2213.867 -0.53543576 5.8063736 -3.1832473 -4.2294336 -2213.867 0 1177800 -2213.867 -2213.867 -0.37628643 0.25911526 -0.32894549 -1.0590291 -2213.867 0 1177900 -2213.867 -2213.867 0.23725202 -0.30591682 0.81550069 0.20217218 -2213.867 0 1178000 -2213.867 -2213.867 0.070804723 0.1485358 0.073240726 -0.0093623579 -2213.867 0 1178100 -2213.867 -2213.867 0.00029914855 -3.5245215e-05 0.000410479 0.00052221186 -2213.867 0 1178200 -2213.867 -2213.867 0.00026776912 3.0787859e-05 0.00055044411 0.0002220754 -2213.867 0 1178268 -2213.867 -2213.867 5.0559167e-05 1.9673122e-05 4.9030037e-05 8.2974341e-05 -2213.867 0 Loop time of 2.09492 on 1 procs for 993 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 = -2213.74370109 -2213.86701087 -2213.86701087 Force two-norm initial, final = 22.2304 9.45599e-08 Force max component initial, final = 21.2998 7.89131e-08 Final line search alpha, max atom move = 1 7.89131e-08 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3699 | 1.3699 | 1.3699 | 0.0 | 65.39 Neigh | 0.40943 | 0.40943 | 0.40943 | 0.0 | 19.54 Comm | 0.11132 | 0.11132 | 0.11132 | 0.0 | 5.31 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.05 Other | | 0.203 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 244 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 : 1178268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178268 -2212.7785 -2212.7785 6003.6377 -1420.3738 499.98181 18931.305 -2212.7785 0 1178300 -2212.8611 -2212.8611 -332.74962 -952.61167 433.72463 -479.36181 -2212.8611 0 1178400 -2212.8684 -2212.8684 -23.020281 291.13002 -227.96225 -132.22861 -2212.8684 0 1178500 -2212.8685 -2212.8685 1.0177587 4.8170231 4.9331619 -6.6969089 -2212.8685 0 1178600 -2212.8685 -2212.8685 -2.1573894 -2.3788258 -3.19179 -0.9015524 -2212.8685 0 1178700 -2212.8685 -2212.8685 10.74335 11.499683 19.571645 1.1587213 -2212.8685 0 1178800 -2212.8685 -2212.8685 -0.14612032 0.48379214 0.21856035 -1.1407134 -2212.8685 0 1178900 -2212.8685 -2212.8685 -0.28815999 -0.096845008 -0.39622327 -0.37141169 -2212.8685 0 1178945 -2212.8685 -2212.8685 0.11654312 0.41482237 -0.10912339 0.043930377 -2212.8685 0 Loop time of 1.88347 on 1 procs for 677 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 = -2212.77846389 -2212.86853606 -2212.86853606 Force two-norm initial, final = 18.8185 0.00045886 Force max component initial, final = 18.0134 0.00039489 Final line search alpha, max atom move = 1 0.00039489 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3875 | 1.3875 | 1.3875 | 0.0 | 73.66 Neigh | 0.30324 | 0.30324 | 0.30324 | 0.0 | 16.10 Comm | 0.067326 | 0.067326 | 0.067326 | 0.0 | 3.57 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.04 Other | | 0.1246 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 234 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 : 1178945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178945 -2211.9888 -2211.9888 4926.6593 -1280.0164 423.44363 15636.551 -2211.9888 0 1179000 -2212.0488 -2212.0488 327.07775 938.99842 814.63845 -772.40363 -2212.0488 0 1179100 -2212.0507 -2212.0507 -16.56623 5.343898 -43.809096 -11.233491 -2212.0507 0 1179200 -2212.0507 -2212.0507 -3.030758 17.261677 -13.812447 -12.541504 -2212.0507 0 1179300 -2212.0507 -2212.0507 -5.5217839 5.0654317 -11.104984 -10.525799 -2212.0507 0 1179400 -2212.0507 -2212.0507 0.67842416 0.28644457 -0.91639679 2.6652247 -2212.0507 0 1179500 -2212.0507 -2212.0507 0.43941983 1.4476184 1.4286293 -1.5579881 -2212.0507 0 1179600 -2212.0507 -2212.0507 0.85259767 0.048836745 0.89572097 1.6132353 -2212.0507 0 1179645 -2212.0507 -2212.0507 -0.27401499 -0.048767368 0.17020127 -0.94347888 -2212.0507 0 Loop time of 1.84098 on 1 procs for 700 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 = -2211.98881087 -2212.0507302 -2212.0507302 Force two-norm initial, final = 15.5438 0.000991879 Force max component initial, final = 14.8844 0.000898095 Final line search alpha, max atom move = 1 0.000898095 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2304 | 1.2304 | 1.2304 | 0.0 | 66.83 Neigh | 0.4078 | 0.4078 | 0.4078 | 0.0 | 22.15 Comm | 0.066916 | 0.066916 | 0.066916 | 0.0 | 3.63 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.04 Other | | 0.135 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 234 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179645 -2211.3698 -2211.3698 3836.5743 -1121.829 372.48966 12259.062 -2211.3698 0 1179700 -2211.4072 -2211.4072 326.59115 157.31864 943.14356 -120.68875 -2211.4072 0 1179800 -2211.4084 -2211.4084 176.03329 -38.786311 206.79366 360.09251 -2211.4084 0 1179900 -2211.4085 -2211.4085 16.5493 42.042889 -2.4722679 10.07728 -2211.4085 0 1180000 -2211.4085 -2211.4085 -1.2593575 1.3732902 -2.4959433 -2.6554194 -2211.4085 0 1180100 -2211.4085 -2211.4085 0.58190704 -2.2382262 5.0291412 -1.0451938 -2211.4085 0 1180200 -2211.4085 -2211.4085 -0.18806211 -0.26700395 0.049210495 -0.34639288 -2211.4085 0 1180300 -2211.4085 -2211.4085 -0.14325833 0.17996158 -0.26913578 -0.3406008 -2211.4085 0 1180400 -2211.4085 -2211.4085 0.032003327 -0.072231484 -0.024518144 0.19275961 -2211.4085 0 1180500 -2211.4085 -2211.4085 0.001558279 0.046767735 -0.0019083704 -0.040184528 -2211.4085 0 1180600 -2211.4085 -2211.4085 -0.0031087109 -0.0044250962 -0.0013394835 -0.0035615529 -2211.4085 0 1180662 -2211.4085 -2211.4085 -0.0007268855 -0.00064510168 -0.00021076929 -0.0013247855 -2211.4085 0 Loop time of 2.57057 on 1 procs for 1017 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 = -2211.36975467 -2211.40853433 -2211.40853433 Force two-norm initial, final = 12.1971 2.08082e-06 Force max component initial, final = 11.6734 1.2615e-06 Final line search alpha, max atom move = 1 1.2615e-06 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9033 | 1.9033 | 1.9033 | 0.0 | 74.04 Neigh | 0.33298 | 0.33298 | 0.33298 | 0.0 | 12.95 Comm | 0.088196 | 0.088196 | 0.088196 | 0.0 | 3.43 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.05 Other | | 0.2446 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 207 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180662 -2210.9152 -2210.9152 2824.2318 -842.92006 284.19353 9031.4218 -2210.9152 0 1180700 -2210.9354 -2210.9354 -109.66423 -161.42311 -123.85018 -43.719387 -2210.9354 0 1180800 -2210.9365 -2210.9365 -45.717085 -26.328323 13.202687 -124.02562 -2210.9365 0 1180900 -2210.9366 -2210.9366 -0.21698271 2.0273001 -2.937448 0.25919979 -2210.9366 0 1181000 -2210.9366 -2210.9366 -6.0058884 4.8321256 -22.227614 -0.62217688 -2210.9366 0 1181100 -2210.9366 -2210.9366 -0.70109511 -1.7636413 -1.8107942 1.4711502 -2210.9366 0 1181200 -2210.9366 -2210.9366 0.0026025735 0.004021825 0.00091814842 0.002867747 -2210.9366 0 1181300 -2210.9366 -2210.9366 0.00030170485 3.0921274e-05 -0.0012540546 0.0021282479 -2210.9366 0 1181362 -2210.9366 -2210.9366 5.511848e-05 2.9978979e-05 6.1957608e-05 7.3418852e-05 -2210.9366 0 Loop time of 1.41267 on 1 procs for 700 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 = -2210.91520961 -2210.93655304 -2210.93655304 Force two-norm initial, final = 8.98499 1.43785e-07 Force max component initial, final = 8.6023 6.99306e-08 Final line search alpha, max atom move = 1 6.99306e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0493 | 1.0493 | 1.0493 | 0.0 | 74.28 Neigh | 0.18553 | 0.18553 | 0.18553 | 0.0 | 13.13 Comm | 0.052462 | 0.052462 | 0.052462 | 0.0 | 3.71 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.06 Other | | 0.1243 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59656 ave 59656 max 59656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59656 Ave neighs/atom = 514.276 Neighbor list builds = 156 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181362 -2210.6195 -2210.6195 1826.3382 -577.96503 170.29334 5886.6863 -2210.6195 0 1181400 -2210.6283 -2210.6283 -87.22186 -88.456515 -158.07943 -15.129637 -2210.6283 0 1181500 -2210.6288 -2210.6288 3.1648915 -0.2910654 11.518202 -1.7324615 -2210.6288 0 1181600 -2210.6288 -2210.6288 20.153886 -2.8356693 5.3425434 57.954785 -2210.6288 0 1181700 -2210.6288 -2210.6288 1.0304643 1.2415806 1.644554 0.20525823 -2210.6288 0 1181800 -2210.6288 -2210.6288 -0.0098373778 -0.01481261 -0.013829178 -0.00087034592 -2210.6288 0 1181900 -2210.6288 -2210.6288 -0.00079704472 -0.00090802232 -0.0015742811 9.1169292e-05 -2210.6288 0 1182000 -2210.6288 -2210.6288 -5.832668e-05 -0.00011398469 -0.00015354193 9.2546577e-05 -2210.6288 0 1182005 -2210.6288 -2210.6288 3.5324681e-05 4.5000367e-05 3.9946588e-05 2.1027086e-05 -2210.6288 0 Loop time of 1.42001 on 1 procs for 643 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.61951346 -2210.62878061 -2210.62878061 Force two-norm initial, final = 5.85792 6.42378e-08 Force max component initial, final = 5.60814 4.28774e-08 Final line search alpha, max atom move = 1 4.28774e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0424 | 1.0424 | 1.0424 | 0.0 | 73.41 Neigh | 0.16743 | 0.16743 | 0.16743 | 0.0 | 11.79 Comm | 0.061086 | 0.061086 | 0.061086 | 0.0 | 4.30 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.05 Other | | 0.1482 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59632 ave 59632 max 59632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59632 Ave neighs/atom = 514.069 Neighbor list builds = 139 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182005 -2210.4797 -2210.4797 846.15867 -271.49664 66.402108 2743.5706 -2210.4797 0 1182100 -2210.4819 -2210.4819 111.08052 134.8428 46.434857 151.96392 -2210.4819 0 1182200 -2210.4819 -2210.4819 2.7853273 3.9514631 1.9960527 2.4084661 -2210.4819 0 1182300 -2210.4819 -2210.4819 14.898524 -15.937369 12.183616 48.449325 -2210.4819 0 1182400 -2210.4819 -2210.4819 0.12613437 0.22133026 -0.34759184 0.50466468 -2210.4819 0 1182500 -2210.4819 -2210.4819 0.061912473 0.16125903 0.35967714 -0.33519876 -2210.4819 0 1182563 -2210.4819 -2210.4819 0.035466916 -0.060303291 0.20709226 -0.040388219 -2210.4819 0 Loop time of 1.65161 on 1 procs for 558 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 = -2210.47968582 -2210.48193431 -2210.48193431 Force two-norm initial, final = 2.74081 0.000266647 Force max component initial, final = 2.61411 0.000197332 Final line search alpha, max atom move = 1 0.000197332 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2725 | 1.2725 | 1.2725 | 0.0 | 77.05 Neigh | 0.15526 | 0.15526 | 0.15526 | 0.0 | 9.40 Comm | 0.043736 | 0.043736 | 0.043736 | 0.0 | 2.65 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.04 Other | | 0.1793 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 Neighbor list builds = 135 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 : 1182563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182563 -2210.4934 -2210.4934 -16.439294 68.447471 47.466022 -165.23138 -2210.4934 0 1182600 -2210.4936 -2210.4936 -0.30839074 -7.793808 15.356201 -8.4875653 -2210.4936 0 1182700 -2210.4936 -2210.4936 3.9984375 8.5970748 -6.0646655 9.4629032 -2210.4936 0 1182800 -2210.4936 -2210.4936 -0.83291106 -0.54361898 -2.393087 0.4379728 -2210.4936 0 1182900 -2210.4936 -2210.4936 0.014285893 1.6565395 -0.61126498 -1.0024168 -2210.4936 0 1183000 -2210.4936 -2210.4936 -0.072469371 0.58621214 -0.59387175 -0.2097485 -2210.4936 0 1183100 -2210.4936 -2210.4936 -0.11575004 -0.24594307 0.050843971 -0.15215101 -2210.4936 0 1183200 -2210.4936 -2210.4936 -0.0030161332 0.065912897 -0.11822019 0.043258894 -2210.4936 0 1183300 -2210.4936 -2210.4936 -0.0032142943 -0.0032022485 -0.0036423572 -0.0027982771 -2210.4936 0 1183400 -2210.4936 -2210.4936 -8.5634725e-08 -1.581271e-08 4.155031e-07 -6.5659457e-07 -2210.4936 0 1183500 -2210.4936 -2210.4936 -1.1471009e-07 2.2333526e-07 -1.4740368e-07 -4.2006186e-07 -2210.4936 0 1183536 -2210.4936 -2210.4936 -1.3542195e-07 -1.2861933e-07 -3.0159179e-07 2.3945278e-08 -2210.4936 0 Loop time of 2.503 on 1 procs for 973 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 = -2210.49341429 -2210.49360742 -2210.49360742 Force two-norm initial, final = 0.287019 3.22178e-10 Force max component initial, final = 0.157445 2.87378e-10 Final line search alpha, max atom move = 1 2.87378e-10 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9154 | 1.9154 | 1.9154 | 0.0 | 76.52 Neigh | 0.21289 | 0.21289 | 0.21289 | 0.0 | 8.51 Comm | 0.087823 | 0.087823 | 0.087823 | 0.0 | 3.51 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.04 Other | | 0.2855 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59628 ave 59628 max 59628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59628 Ave neighs/atom = 514.034 Neighbor list builds = 132 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 : 1183536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183536 -2210.6611 -2210.6611 -912.19898 353.05461 -18.154207 -3071.4973 -2210.6611 0 1183600 -2210.6638 -2210.6638 96.563333 314.09736 51.183261 -75.59062 -2210.6638 0 1183700 -2210.6639 -2210.6639 28.087574 12.092169 -5.7992288 77.96978 -2210.6639 0 1183800 -2210.6639 -2210.6639 9.9716401 5.7103116 -5.6473549 29.851963 -2210.6639 0 1183900 -2210.6639 -2210.6639 0.66622365 2.1303521 -0.031279801 -0.10040132 -2210.6639 0 1184000 -2210.6639 -2210.6639 -0.0094728143 0.53709712 -0.48036925 -0.085146312 -2210.6639 0 1184100 -2210.6639 -2210.6639 0.40641117 0.62973892 -0.033298256 0.62279286 -2210.6639 0 1184200 -2210.6639 -2210.6639 -0.045095325 -0.061272685 -0.07424245 0.00022916065 -2210.6639 0 1184300 -2210.6639 -2210.6639 0.00025951137 -0.00044001731 2.5663185e-05 0.0011928882 -2210.6639 0 1184326 -2210.6639 -2210.6639 0.0029312468 0.0030564336 0.00258013 0.0031571769 -2210.6639 0 Loop time of 1.8656 on 1 procs for 790 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 = -2210.66111617 -2210.6639471 -2210.6639471 Force two-norm initial, final = 3.0677 4.95449e-06 Force max component initial, final = 2.92675 3.00839e-06 Final line search alpha, max atom move = 1 3.00839e-06 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3602 | 1.3602 | 1.3602 | 0.0 | 72.91 Neigh | 0.28463 | 0.28463 | 0.28463 | 0.0 | 15.26 Comm | 0.059587 | 0.059587 | 0.059587 | 0.0 | 3.19 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.05 Other | | 0.1601 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 184 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184326 -2210.9846 -2210.9846 -1809.4145 643.21809 -142.55161 -5928.9099 -2210.9846 0 1184400 -2210.9946 -2210.9946 -74.441708 -239.38742 262.24905 -246.18676 -2210.9946 0 1184500 -2210.9948 -2210.9948 -9.8514695 13.113708 -3.295788 -39.372328 -2210.9948 0 1184600 -2210.9948 -2210.9948 8.5437101 11.5795 12.122547 1.9290833 -2210.9948 0 1184700 -2210.9948 -2210.9948 0.57723146 -6.893708 1.5963309 7.0290715 -2210.9948 0 1184800 -2210.9948 -2210.9948 0.20178241 0.57380645 -0.34176287 0.37330364 -2210.9948 0 1184900 -2210.9948 -2210.9948 0.18503468 0.27946339 0.22702611 0.048614548 -2210.9948 0 1185000 -2210.9948 -2210.9948 0.072693265 -0.12854624 -0.059250934 0.40587697 -2210.9948 0 1185100 -2210.9948 -2210.9948 -0.18419071 -0.25090053 -0.14338633 -0.15828526 -2210.9948 0 1185200 -2210.9948 -2210.9948 -0.002428614 -0.00095498239 -0.0032598429 -0.0030710168 -2210.9948 0 1185260 -2210.9948 -2210.9948 0.00024502433 -0.00037803896 0.00047649859 0.00063661337 -2210.9948 0 Loop time of 2.08007 on 1 procs for 934 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 = -2210.98463917 -2210.99479078 -2210.99479078 Force two-norm initial, final = 5.90574 8.49886e-07 Force max component initial, final = 5.64909 6.06567e-07 Final line search alpha, max atom move = 1 6.06567e-07 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5104 | 1.5104 | 1.5104 | 0.0 | 72.61 Neigh | 0.31608 | 0.31608 | 0.31608 | 0.0 | 15.20 Comm | 0.075842 | 0.075842 | 0.075842 | 0.0 | 3.65 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.05 Other | | 0.1765 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 Neighbor list builds = 198 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 : 1185260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185260 -2211.4681 -2211.4681 -2743.3242 747.2516 -260.93529 -8716.2888 -2211.4681 0 1185300 -2211.4891 -2211.4891 407.63769 -61.124155 244.92213 1039.1151 -2211.4891 0 1185400 -2211.4902 -2211.4902 51.934959 -25.144553 56.378418 124.57101 -2211.4902 0 1185500 -2211.4902 -2211.4902 -1.0681248 0.6759713 -1.1445712 -2.7357746 -2211.4902 0 1185600 -2211.4902 -2211.4902 -1.045455 -0.90568325 -0.68079785 -1.5498838 -2211.4902 0 1185700 -2211.4902 -2211.4902 0.31485475 -0.049619781 0.29520529 0.69897873 -2211.4902 0 1185752 -2211.4902 -2211.4902 0.28972501 0.19216028 0.81923175 -0.14221698 -2211.4902 0 Loop time of 1.08559 on 1 procs for 492 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 = -2211.46810899 -2211.49024732 -2211.49024732 Force two-norm initial, final = 8.66366 0.000857813 Force max component initial, final = 8.30371 0.000780302 Final line search alpha, max atom move = 1 0.000780302 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74933 | 0.74933 | 0.74933 | 0.0 | 69.03 Neigh | 0.17753 | 0.17753 | 0.17753 | 0.0 | 16.35 Comm | 0.036808 | 0.036808 | 0.036808 | 0.0 | 3.39 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.05 Other | | 0.1212 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 156 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185752 -2212.1172 -2212.1172 -3612.8511 949.75493 -349.57701 -11438.731 -2212.1172 0 1185800 -2212.1545 -2212.1545 -547.42551 62.797097 -1188.7512 -516.32247 -2212.1545 0 1185900 -2212.1559 -2212.1559 -23.822492 -26.152705 -34.548035 -10.766737 -2212.1559 0 1186000 -2212.1559 -2212.1559 -10.497823 -30.109984 1.1167316 -2.5002164 -2212.1559 0 1186100 -2212.1559 -2212.1559 1.1738872 11.647383 -6.2007902 -1.9249313 -2212.1559 0 1186200 -2212.1559 -2212.1559 -9.3664265 -9.0029887 -9.210787 -9.8855038 -2212.1559 0 1186300 -2212.1559 -2212.1559 0.050522824 0.16872044 0.1176664 -0.13481836 -2212.1559 0 1186400 -2212.1559 -2212.1559 0.0023638319 -0.041674188 0.13362753 -0.084861845 -2212.1559 0 1186500 -2212.1559 -2212.1559 -9.8669167e-05 -0.00081949129 -3.4237632e-05 0.00055772143 -2212.1559 0 1186600 -2212.1559 -2212.1559 -1.6240802e-05 -1.3937934e-05 -1.2325998e-05 -2.2458475e-05 -2212.1559 0 1186700 -2212.1559 -2212.1559 2.3741172e-07 -7.5693068e-08 2.49794e-07 5.3813423e-07 -2212.1559 0 1186757 -2212.1559 -2212.1559 -3.8351964e-07 -3.5968469e-07 -6.4661385e-07 -1.4426039e-07 -2212.1559 0 Loop time of 2.8393 on 1 procs for 1005 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 = -2212.11715766 -2212.15589021 -2212.15589021 Force two-norm initial, final = 11.3672 7.41218e-10 Force max component initial, final = 10.8949 6.15716e-10 Final line search alpha, max atom move = 1 6.15716e-10 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.098 | 2.098 | 2.098 | 0.0 | 73.89 Neigh | 0.37199 | 0.37199 | 0.37199 | 0.0 | 13.10 Comm | 0.11065 | 0.11065 | 0.11065 | 0.0 | 3.90 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.0012217 | 0.0012217 | 0.0012217 | 0.0 | 0.04 Other | | 0.2572 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59691 ave 59691 max 59691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59691 Ave neighs/atom = 514.578 Neighbor list builds = 198 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186757 -2212.9379 -2212.9379 -4454.4155 1091.2354 -414.77393 -14039.708 -2212.9379 0 1186800 -2212.9949 -2212.9949 826.21371 3056.7129 -1125.5881 547.51634 -2212.9949 0 1186900 -2212.9975 -2212.9975 -128.64652 -147.95421 3.0458502 -241.03119 -2212.9975 0 1187000 -2212.9976 -2212.9976 -6.9239379 -4.983573 -4.2134056 -11.574835 -2212.9976 0 1187100 -2212.9976 -2212.9976 7.9239741 22.883496 -4.215111 5.1035371 -2212.9976 0 1187200 -2212.9976 -2212.9976 1.2280083 0.99849979 2.3902984 0.2952268 -2212.9976 0 1187300 -2212.9976 -2212.9976 -0.47491307 -0.65112648 -0.29677962 -0.4768331 -2212.9976 0 1187368 -2212.9976 -2212.9976 0.0013080402 -0.087047035 -0.10678435 0.19775551 -2212.9976 0 Loop time of 2.0413 on 1 procs for 611 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 = -2212.93787573 -2212.99758031 -2212.99758031 Force two-norm initial, final = 13.9506 0.00032945 Force max component initial, final = 13.3684 0.000188301 Final line search alpha, max atom move = 1 0.000188301 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3727 | 1.3727 | 1.3727 | 0.0 | 67.24 Neigh | 0.41826 | 0.41826 | 0.41826 | 0.0 | 20.49 Comm | 0.06747 | 0.06747 | 0.06747 | 0.0 | 3.31 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.04 Other | | 0.1821 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 256 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187368 -2213.9353 -2213.9353 -5341.3387 1066.9837 -494.23952 -16596.76 -2213.9353 0 1187400 -2214.0133 -2214.0133 259.97873 25.500872 690.63946 63.79586 -2214.0133 0 1187500 -2214.02 -2214.02 19.19897 9.3136197 43.65829 4.6249996 -2214.02 0 1187600 -2214.0202 -2214.0202 -6.3098834 -5.2947193 -4.1882151 -9.4467157 -2214.0202 0 1187700 -2214.0202 -2214.0202 -13.845605 0.39725869 -10.503052 -31.431021 -2214.0202 0 1187800 -2214.0202 -2214.0202 -2.7087726 -2.2659415 -2.4975331 -3.3628431 -2214.0202 0 1187900 -2214.0202 -2214.0202 -0.043848265 -0.023088093 -0.053815968 -0.054640734 -2214.0202 0 1188000 -2214.0202 -2214.0202 -6.770428e-05 -0.00017602897 0.00014573776 -0.00017282163 -2214.0202 0 1188063 -2214.0202 -2214.0202 3.4286935e-06 8.036977e-06 6.4816427e-06 -4.2325393e-06 -2214.0202 0 Loop time of 1.41174 on 1 procs for 695 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 = -2213.93525887 -2214.02018082 -2214.02018082 Force two-norm initial, final = 16.4777 3.50217e-08 Force max component initial, final = 15.7977 7.64642e-09 Final line search alpha, max atom move = 1 7.64642e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0066 | 1.0066 | 1.0066 | 0.0 | 71.30 Neigh | 0.23033 | 0.23033 | 0.23033 | 0.0 | 16.32 Comm | 0.05182 | 0.05182 | 0.05182 | 0.0 | 3.67 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.05 Other | | 0.1221 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 212 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188063 -2215.1104 -2215.1104 -6135.9886 1016.5632 -497.07076 -18927.458 -2215.1104 0 1188100 -2215.2156 -2215.2156 -3395.4576 -3873.1789 -4734.158 -1579.0359 -2215.2156 0 1188200 -2215.2227 -2215.2227 95.97008 51.010338 63.184618 173.71529 -2215.2227 0 1188300 -2215.223 -2215.223 7.4347437 37.218693 32.439645 -47.354108 -2215.223 0 1188400 -2215.223 -2215.223 -2.0699763 -0.53059283 -3.3413728 -2.3379634 -2215.223 0 1188500 -2215.223 -2215.223 -1.6278074 -2.8899828 -1.4391179 -0.55432149 -2215.223 0 1188575 -2215.223 -2215.223 0.42222334 0.62005853 -0.033567891 0.68017939 -2215.223 0 Loop time of 1.19051 on 1 procs for 512 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 = -2215.11040044 -2215.22299615 -2215.22299615 Force two-norm initial, final = 18.7829 0.000932073 Force max component initial, final = 18.0086 0.000647171 Final line search alpha, max atom move = 1 0.000647171 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83452 | 0.83452 | 0.83452 | 0.0 | 70.10 Neigh | 0.20124 | 0.20124 | 0.20124 | 0.0 | 16.90 Comm | 0.061223 | 0.061223 | 0.061223 | 0.0 | 5.14 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.05 Other | | 0.09281 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 Neighbor list builds = 189 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188575 -2216.4527 -2216.4527 -6793.5999 866.54259 -484.35911 -20762.983 -2216.4527 0 1188600 -2216.5775 -2216.5775 -887.2904 134.8372 -1655.8614 -1140.847 -2216.5775 0 1188700 -2216.5913 -2216.5913 30.500263 25.406458 49.123382 16.970948 -2216.5913 0 1188800 -2216.5917 -2216.5917 13.762444 12.627978 34.339039 -5.6796842 -2216.5917 0 1188900 -2216.5917 -2216.5917 32.867191 43.659091 14.667853 40.274628 -2216.5917 0 1189000 -2216.5918 -2216.5918 -0.28932891 -0.04658449 -0.47740117 -0.34400106 -2216.5918 0 1189100 -2216.5918 -2216.5918 -0.60800356 -0.45997332 -0.88008493 -0.48395243 -2216.5918 0 1189161 -2216.5918 -2216.5918 0.32335233 0.56367493 0.46873929 -0.062357235 -2216.5918 0 Loop time of 1.58565 on 1 procs for 586 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 = -2216.45267066 -2216.5917516 -2216.5917516 Force two-norm initial, final = 20.6068 0.000990587 Force max component initial, final = 19.7456 0.00053573 Final line search alpha, max atom move = 1 0.00053573 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.06 | 1.06 | 1.06 | 0.0 | 66.85 Neigh | 0.3296 | 0.3296 | 0.3296 | 0.0 | 20.79 Comm | 0.069499 | 0.069499 | 0.069499 | 0.0 | 4.38 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.04 Other | | 0.1258 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 234 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189161 -2217.9283 -2217.9283 -7263.7403 511.79042 -323.44559 -21979.566 -2217.9283 0 1189200 -2218.0766 -2218.0766 1299.3793 2167.9955 345.86764 1384.2747 -2218.0766 0 1189300 -2218.0872 -2218.0872 -102.72522 37.73167 -23.044982 -322.86234 -2218.0872 0 1189400 -2218.0873 -2218.0873 -8.131119 -77.094541 20.044071 32.657113 -2218.0873 0 1189500 -2218.0874 -2218.0874 2.1449922 -39.391273 24.23447 21.59178 -2218.0874 0 1189600 -2218.0874 -2218.0874 -1.5346241 0.11973056 -8.7093809 3.9857781 -2218.0874 0 1189700 -2218.0874 -2218.0874 -0.18435175 -0.80044705 -0.16348101 0.4108728 -2218.0874 0 1189800 -2218.0874 -2218.0874 0.026921465 0.032258566 0.0042824914 0.044223337 -2218.0874 0 1189858 -2218.0874 -2218.0874 0.0099406634 0.0076243432 0.0062267208 0.015970926 -2218.0874 0 Loop time of 1.43407 on 1 procs for 697 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 = -2217.92828001 -2218.08737442 -2218.08737442 Force two-norm initial, final = 21.8119 2.01001e-05 Force max component initial, final = 20.8918 1.51813e-05 Final line search alpha, max atom move = 1 1.51813e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95109 | 0.95109 | 0.95109 | 0.0 | 66.32 Neigh | 0.28205 | 0.28205 | 0.28205 | 0.0 | 19.67 Comm | 0.091228 | 0.091228 | 0.091228 | 0.0 | 6.36 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.05 Other | | 0.1088 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 262 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189858 -2219.4673 -2219.4673 -7456.6757 -69.319396 -162.21455 -22138.493 -2219.4673 0 1189900 -2219.6241 -2219.6241 72.353243 828.43529 -251.97984 -359.39571 -2219.6241 0 1190000 -2219.6309 -2219.6309 206.75868 343.01839 -162.25914 439.51679 -2219.6309 0 1190100 -2219.6311 -2219.6311 -9.1056069 89.211823 -143.32692 26.79828 -2219.6311 0 1190200 -2219.6312 -2219.6312 4.9232863 4.9777989 6.7201475 3.0719125 -2219.6312 0 1190300 -2219.6312 -2219.6312 -1.2102821 -2.1774336 1.688094 -3.1415067 -2219.6312 0 1190400 -2219.6312 -2219.6312 -0.061685193 0.35572285 -0.59379492 0.053016485 -2219.6312 0 1190500 -2219.6312 -2219.6312 -0.076901021 -0.10245225 0.0010516344 -0.12930244 -2219.6312 0 1190600 -2219.6312 -2219.6312 -0.10017397 -0.12884464 -0.0023039388 -0.16937332 -2219.6312 0 1190700 -2219.6312 -2219.6312 0.00018387159 -0.00071080559 0.00074445592 0.00051796443 -2219.6312 0 1190728 -2219.6312 -2219.6312 0.00019326354 0.0015546972 0.0022115413 -0.0031864478 -2219.6312 0 Loop time of 1.65031 on 1 procs for 870 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 = -2219.46731839 -2219.63116683 -2219.63116683 Force two-norm initial, final = 21.974 4.85825e-06 Force max component initial, final = 21.0316 3.02734e-06 Final line search alpha, max atom move = 1 3.02734e-06 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1539 | 1.1539 | 1.1539 | 0.0 | 69.92 Neigh | 0.30339 | 0.30339 | 0.30339 | 0.0 | 18.38 Comm | 0.061565 | 0.061565 | 0.061565 | 0.0 | 3.73 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.06 Other | | 0.1303 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 Neighbor list builds = 250 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190728 -2220.9473 -2220.9473 -7072.9474 -833.58506 243.0738 -20628.331 -2220.9473 0 1190800 -2221.0854 -2221.0854 528.02765 -476.18334 1505.5073 554.75897 -2221.0854 0 1190900 -2221.0903 -2221.0903 -65.653791 -78.392152 -81.232393 -37.336829 -2221.0903 0 1191000 -2221.0904 -2221.0904 4.3213162 19.868405 25.260299 -32.164756 -2221.0904 0 1191100 -2221.0904 -2221.0904 4.6140042 6.9874444 1.7534905 5.1010776 -2221.0904 0 1191200 -2221.0904 -2221.0904 -0.31584127 -0.92731555 0.43813267 -0.45834091 -2221.0904 0 1191300 -2221.0904 -2221.0904 -0.14644555 -1.2478141 1.0084839 -0.20000641 -2221.0904 0 1191400 -2221.0904 -2221.0904 -0.11387697 -0.55045055 -0.046887978 0.25570763 -2221.0904 0 1191500 -2221.0904 -2221.0904 0.084924003 0.019914213 0.02632132 0.20853648 -2221.0904 0 1191600 -2221.0904 -2221.0904 0.26333435 0.22222047 0.35800946 0.20977312 -2221.0904 0 1191700 -2221.0904 -2221.0904 0.053102924 0.055406978 0.059815189 0.044086605 -2221.0904 0 1191800 -2221.0904 -2221.0904 -0.1101153 -0.11448397 -0.087373032 -0.12848889 -2221.0904 0 1191900 -2221.0904 -2221.0904 -0.00043065254 -0.0002178199 -0.00064946355 -0.00042467417 -2221.0904 0 1192000 -2221.0904 -2221.0904 -1.7398894e-08 1.8409683e-07 8.7972625e-08 -3.2426614e-07 -2221.0904 0 1192044 -2221.0904 -2221.0904 -5.8196229e-08 -1.2942599e-07 -6.0847375e-08 1.5684679e-08 -2221.0904 0 Loop time of 2.4413 on 1 procs for 1316 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 = -2220.94730781 -2221.09040179 -2221.09040179 Force two-norm initial, final = 20.5009 2.04732e-10 Force max component initial, final = 19.5866 1.22818e-10 Final line search alpha, max atom move = 1 1.22818e-10 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8109 | 1.8109 | 1.8109 | 0.0 | 74.18 Neigh | 0.32183 | 0.32183 | 0.32183 | 0.0 | 13.18 Comm | 0.085393 | 0.085393 | 0.085393 | 0.0 | 3.50 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.01 Modify | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 0.06 Other | | 0.2215 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 Neighbor list builds = 256 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192044 -2222.1852 -2222.1852 -5760.609 -1696.8657 985.35745 -16570.319 -2222.1852 0 1192100 -2222.2758 -2222.2758 -1217.9054 -2214.5555 -645.92541 -793.23523 -2222.2758 0 1192200 -2222.2791 -2222.2791 -1.6173153 12.391357 9.1389073 -26.38221 -2222.2791 0 1192300 -2222.2792 -2222.2792 -26.751045 -4.2770099 -58.780363 -17.195761 -2222.2792 0 1192400 -2222.2792 -2222.2792 -7.4640413 -5.4406284 -6.5311406 -10.420355 -2222.2792 0 1192500 -2222.2792 -2222.2792 -4.1076106 -4.5111215 -2.7485639 -5.0631463 -2222.2792 0 1192600 -2222.2792 -2222.2792 -0.17642325 -0.33399382 0.17334856 -0.3686245 -2222.2792 0 1192632 -2222.2792 -2222.2792 -0.022203127 0.030353736 -0.077062462 -0.019900654 -2222.2792 0 Loop time of 1.7062 on 1 procs for 588 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 = -2222.18523452 -2222.27917157 -2222.27917157 Force two-norm initial, final = 16.5873 9.86804e-05 Force max component initial, final = 15.726 7.31073e-05 Final line search alpha, max atom move = 1 7.31073e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1756 | 1.1756 | 1.1756 | 0.0 | 68.90 Neigh | 0.30769 | 0.30769 | 0.30769 | 0.0 | 18.03 Comm | 0.06478 | 0.06478 | 0.06478 | 0.0 | 3.80 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.05 Other | | 0.1571 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59882 ave 59882 max 59882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59882 Ave neighs/atom = 516.224 Neighbor list builds = 198 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192632 -2222.9681 -2222.9681 -3670.6874 -2618.9393 1834.0754 -10227.198 -2222.9681 0 1192700 -2223.003 -2223.003 -155.62222 -106.27221 -74.769825 -285.82463 -2223.003 0 1192800 -2223.0041 -2223.0041 -7.3458951 -9.7073007 23.470141 -35.800526 -2223.0041 0 1192900 -2223.0041 -2223.0041 -38.259591 -20.311517 -74.993423 -19.473833 -2223.0041 0 1193000 -2223.0041 -2223.0041 8.0600673 7.8083001 2.2432088 14.128693 -2223.0041 0 1193100 -2223.0041 -2223.0041 -0.9884669 -0.97830903 0.18835419 -2.1754459 -2223.0041 0 1193200 -2223.0041 -2223.0041 0.19601512 0.85003728 0.59735009 -0.85934201 -2223.0041 0 1193300 -2223.0041 -2223.0041 -0.21077389 -0.38340598 -0.051021236 -0.19789445 -2223.0041 0 1193338 -2223.0041 -2223.0041 0.0027397781 0.0027003995 0.0027375753 0.0027813594 -2223.0041 0 Loop time of 1.70408 on 1 procs for 706 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 = -2222.9680593 -2223.00411441 -2223.00411441 Force two-norm initial, final = 10.6328 5.45621e-06 Force max component initial, final = 9.70249 2.63879e-06 Final line search alpha, max atom move = 1 2.63879e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1808 | 1.1808 | 1.1808 | 0.0 | 69.29 Neigh | 0.30961 | 0.30961 | 0.30961 | 0.0 | 18.17 Comm | 0.064103 | 0.064103 | 0.064103 | 0.0 | 3.76 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.05 Other | | 0.1485 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 238 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 : 1193338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193338 -2223.1505 -2223.1505 -797.59116 -3264.9199 2856.6888 -1984.5424 -2223.1505 0 1193400 -2223.1538 -2223.1538 -4.0343231 -22.328931 23.896377 -13.670415 -2223.1538 0 1193500 -2223.1539 -2223.1539 16.712764 8.7383168 24.567779 16.832198 -2223.1539 0 1193600 -2223.1539 -2223.1539 16.613035 8.0723837 50.621128 -8.8544069 -2223.1539 0 1193700 -2223.1539 -2223.1539 -0.59834809 -1.5467957 -0.7929803 0.54473168 -2223.1539 0 1193800 -2223.1539 -2223.1539 0.23375047 0.23895646 0.0098721598 0.45242278 -2223.1539 0 1193900 -2223.1539 -2223.1539 -0.0058431529 -0.019684908 0.03096368 -0.028808231 -2223.1539 0 1193967 -2223.1539 -2223.1539 0.0052783377 0.0080541398 0.0004183201 0.0073625531 -2223.1539 0 Loop time of 1.81033 on 1 procs for 629 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 = -2223.15046173 -2223.1539061 -2223.1539061 Force two-norm initial, final = 4.62239 1.17939e-05 Force max component initial, final = 3.09672 7.63976e-06 Final line search alpha, max atom move = 1 7.63976e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2731 | 1.2731 | 1.2731 | 0.0 | 70.33 Neigh | 0.30717 | 0.30717 | 0.30717 | 0.0 | 16.97 Comm | 0.071792 | 0.071792 | 0.071792 | 0.0 | 3.97 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.0047114 | 0.0047114 | 0.0047114 | 0.0 | 0.26 Other | | 0.1534 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 190 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193967 -2222.7538 -2222.7538 1908.6174 -3808.4378 3585.5275 5948.7625 -2222.7538 0 1194000 -2222.7658 -2222.7658 -238.2678 -307.28464 -479.20038 71.681617 -2222.7658 0 1194100 -2222.7665 -2222.7665 -102.97047 26.240246 -141.81579 -193.33585 -2222.7665 0 1194200 -2222.7665 -2222.7665 32.949241 -10.532027 73.850731 35.529017 -2222.7665 0 1194300 -2222.7665 -2222.7665 -1.9142286 -9.7954637 9.3206491 -5.2678711 -2222.7665 0 1194400 -2222.7665 -2222.7665 1.490205 0.57455714 -1.5703801 5.466438 -2222.7665 0 1194486 -2222.7665 -2222.7665 -0.55499606 -0.7832398 -0.27936015 -0.60238825 -2222.7665 0 Loop time of 1.0984 on 1 procs for 519 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 = -2222.7538165 -2222.76653294 -2222.76653294 Force two-norm initial, final = 7.75539 0.00122113 Force max component initial, final = 5.64204 0.000743071 Final line search alpha, max atom move = 1 0.000743071 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74045 | 0.74045 | 0.74045 | 0.0 | 67.41 Neigh | 0.21601 | 0.21601 | 0.21601 | 0.0 | 19.67 Comm | 0.045112 | 0.045112 | 0.045112 | 0.0 | 4.11 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.06 Other | | 0.09608 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59950 ave 59950 max 59950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59950 Ave neighs/atom = 516.81 Neighbor list builds = 178 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194486 -2221.9558 -2221.9558 4153.8164 -3682.2679 3996.6055 12147.112 -2221.9558 0 1194500 -2221.9911 -2221.9911 -451.86085 -557.46668 -47.698989 -750.41689 -2221.9911 0 1194600 -2221.9995 -2221.9995 573.76751 223.76222 1010.9173 486.62296 -2221.9995 0 1194700 -2221.9997 -2221.9997 38.383131 -43.5689 73.674008 85.044287 -2221.9997 0 1194800 -2221.9997 -2221.9997 1.9637836 2.1517025 1.901249 1.8383992 -2221.9997 0 1194900 -2221.9997 -2221.9997 -3.0657408 -4.4185135 -6.7846413 2.0059324 -2221.9997 0 1195000 -2221.9997 -2221.9997 0.54084552 0.32283123 0.42958314 0.8701222 -2221.9997 0 1195090 -2221.9997 -2221.9997 -0.011995897 -0.07194643 -0.012622993 0.048581731 -2221.9997 0 Loop time of 1.26814 on 1 procs for 604 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 = -2221.95578464 -2221.99967905 -2221.99967905 Force two-norm initial, final = 13.1468 8.4684e-05 Force max component initial, final = 11.522 6.82731e-05 Final line search alpha, max atom move = 1 6.82731e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8609 | 0.8609 | 0.8609 | 0.0 | 67.89 Neigh | 0.24244 | 0.24244 | 0.24244 | 0.0 | 19.12 Comm | 0.050995 | 0.050995 | 0.050995 | 0.0 | 4.02 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.05 Other | | 0.1129 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 200 Dangerous builds = 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 : 1195090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195090 -2220.9756 -2220.9756 5265.3785 -3520.5568 3949.1391 15367.553 -2220.9756 0 1195100 -2221.0298 -2221.0298 -753.91156 -3063.9324 75.75101 726.4467 -2221.0298 0 1195200 -2221.0426 -2221.0426 173.9545 -135.32358 449.80917 207.37792 -2221.0426 0 1195300 -2221.043 -2221.043 -11.929783 -2.241632 -5.0823531 -28.465365 -2221.043 0 1195400 -2221.0431 -2221.0431 5.1580813 16.967375 -10.707606 9.2144745 -2221.0431 0 1195500 -2221.0431 -2221.0431 -0.55689365 6.6060322 2.3272779 -10.603991 -2221.0431 0 1195600 -2221.0431 -2221.0431 -2.0400717 -0.63165393 -9.2343044 3.7457433 -2221.0431 0 1195700 -2221.0431 -2221.0431 0.17540234 0.090536276 0.38006275 0.055608007 -2221.0431 0 1195800 -2221.0431 -2221.0431 -0.051201808 -0.12055399 -0.029175023 -0.0038764137 -2221.0431 0 1195900 -2221.0431 -2221.0431 -0.01459287 0.0030281522 -0.024094614 -0.022712147 -2221.0431 0 1196000 -2221.0431 -2221.0431 0.0053767815 0.0027120841 0.017354428 -0.0039361677 -2221.0431 0 1196100 -2221.0431 -2221.0431 0.0011219252 0.00074394666 0.0019725664 0.00064926266 -2221.0431 0 1196200 -2221.0431 -2221.0431 -5.7064745e-07 -4.6004483e-06 4.1418314e-06 -1.2533254e-06 -2221.0431 0 1196237 -2221.0431 -2221.0431 -1.0371016e-08 -4.8222579e-08 -1.9728908e-08 3.6838438e-08 -2221.0431 0 Loop time of 2.43223 on 1 procs for 1147 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 = -2220.97560025 -2221.04306304 -2221.04306304 Force two-norm initial, final = 16.0959 7.70548e-11 Force max component initial, final = 14.5802 4.57733e-11 Final line search alpha, max atom move = 1 4.57733e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8658 | 1.8658 | 1.8658 | 0.0 | 76.71 Neigh | 0.25715 | 0.25715 | 0.25715 | 0.0 | 10.57 Comm | 0.097125 | 0.097125 | 0.097125 | 0.0 | 3.99 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.01 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.05 Other | | 0.2105 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 223 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196237 -2219.9814 -2219.9814 5565.6326 -3150.3588 3614.2082 16233.048 -2219.9814 0 1196300 -2220.0526 -2220.0526 -90.416509 -423.10315 -149.13826 300.99188 -2220.0526 0 1196400 -2220.0541 -2220.0541 10.834197 -61.791019 21.863301 72.43031 -2220.0541 0 1196500 -2220.0541 -2220.0541 -1.9749783 54.213443 -23.728117 -36.410261 -2220.0541 0 1196600 -2220.0542 -2220.0542 -6.4178938 -11.14549 0.10287668 -8.2110679 -2220.0542 0 1196700 -2220.0542 -2220.0542 -1.0060662 -0.14812562 3.9646449 -6.834718 -2220.0542 0 1196800 -2220.0542 -2220.0542 0.46664321 1.3569763 -0.85430076 0.89725408 -2220.0542 0 1196895 -2220.0542 -2220.0542 -0.37814293 -1.0944292 -0.2326801 0.19268053 -2220.0542 0 Loop time of 1.67389 on 1 procs for 658 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.98144408 -2220.05415279 -2220.05415279 Force two-norm initial, final = 16.7671 0.00125009 Force max component initial, final = 15.406 0.00103914 Final line search alpha, max atom move = 1 0.00103914 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1156 | 1.1156 | 1.1156 | 0.0 | 66.65 Neigh | 0.34272 | 0.34272 | 0.34272 | 0.0 | 20.47 Comm | 0.069171 | 0.069171 | 0.069171 | 0.0 | 4.13 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.04 Other | | 0.1455 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59918 ave 59918 max 59918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59918 Ave neighs/atom = 516.534 Neighbor list builds = 253 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196895 -2219.0717 -2219.0717 5225.591 -2650.3609 3096.2142 15230.92 -2219.0717 0 1196900 -2219.1117 -2219.1117 -9822.1803 -11077.443 -5921.0291 -12468.068 -2219.1117 0 1197000 -2219.1351 -2219.1351 47.37381 294.44056 35.559976 -187.87911 -2219.1351 0 1197100 -2219.1354 -2219.1354 -2.1354166 -48.009546 5.507941 36.095355 -2219.1354 0 1197200 -2219.1354 -2219.1354 -2.1545707 -21.498413 5.5737123 9.4609889 -2219.1354 0 1197300 -2219.1354 -2219.1354 4.3313041 5.3665172 2.9150842 4.7123109 -2219.1354 0 1197400 -2219.1354 -2219.1354 -0.11029684 -0.90574592 -0.2061898 0.7810452 -2219.1354 0 1197500 -2219.1354 -2219.1354 0.059812547 -0.30609294 0.5947812 -0.10925063 -2219.1354 0 1197600 -2219.1354 -2219.1354 0.1970567 0.3756132 0.14677288 0.068784027 -2219.1354 0 1197700 -2219.1354 -2219.1354 -0.010512927 -0.027365219 -0.070677375 0.066503812 -2219.1354 0 1197779 -2219.1354 -2219.1354 -0.015282771 -0.0090146754 0.033881298 -0.070714936 -2219.1354 0 Loop time of 2.19445 on 1 procs for 884 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 = -2219.07168439 -2219.13537557 -2219.13537557 Force two-norm initial, final = 15.6214 0.000117548 Force max component initial, final = 14.4595 6.71308e-05 Final line search alpha, max atom move = 1 6.71308e-05 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5819 | 1.5819 | 1.5819 | 0.0 | 72.09 Neigh | 0.29949 | 0.29949 | 0.29949 | 0.0 | 13.65 Comm | 0.078492 | 0.078492 | 0.078492 | 0.0 | 3.58 Output | 0.016354 | 0.016354 | 0.016354 | 0.0 | 0.75 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.05 Other | | 0.2172 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59884 ave 59884 max 59884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59884 Ave neighs/atom = 516.241 Neighbor list builds = 201 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 : 1197779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197779 -2218.3007 -2218.3007 4480.1465 -2166.0854 2511.7052 13094.82 -2218.3007 0 1197800 -2218.3427 -2218.3427 208.7648 250.34118 115.18537 260.76784 -2218.3427 0 1197900 -2218.3475 -2218.3475 -175.28128 -137.51757 -180.97598 -207.35028 -2218.3475 0 1198000 -2218.3478 -2218.3478 1.2446558 -1.8531967 10.155345 -4.5681807 -2218.3478 0 1198100 -2218.3478 -2218.3478 7.9628885 11.695246 1.4374199 10.756 -2218.3478 0 1198200 -2218.3478 -2218.3478 1.7867623 10.214644 2.6359986 -7.4903554 -2218.3478 0 1198265 -2218.3478 -2218.3478 -0.12334899 -0.52491066 -0.17004162 0.32490531 -2218.3478 0 Loop time of 1.42338 on 1 procs for 486 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 = -2218.30072333 -2218.34779463 -2218.34779463 Force two-norm initial, final = 13.3856 0.000846582 Force max component initial, final = 12.4355 0.000498649 Final line search alpha, max atom move = 1 0.000498649 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90781 | 0.90781 | 0.90781 | 0.0 | 63.78 Neigh | 0.34034 | 0.34034 | 0.34034 | 0.0 | 23.91 Comm | 0.051788 | 0.051788 | 0.051788 | 0.0 | 3.64 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.04 Other | | 0.1228 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59871 ave 59871 max 59871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59871 Ave neighs/atom = 516.129 Neighbor list builds = 253 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198265 -2217.6927 -2217.6927 3596.9944 -1642.9643 1955.3099 10478.638 -2217.6927 0 1198300 -2217.7208 -2217.7208 53.649015 42.171641 111.10144 7.6739681 -2217.7208 0 1198400 -2217.7228 -2217.7228 16.897401 71.638723 -9.1511623 -11.795358 -2217.7228 0 1198500 -2217.7228 -2217.7228 -9.0443421 -4.5185136 -16.62614 -5.9883732 -2217.7228 0 1198600 -2217.7228 -2217.7228 1.667148 2.0411578 1.534912 1.4253741 -2217.7228 0 1198700 -2217.7228 -2217.7228 9.7310463 17.068131 8.7851086 3.3398993 -2217.7228 0 1198800 -2217.7228 -2217.7228 -0.22535565 -0.26151758 -0.0088469056 -0.40570246 -2217.7228 0 1198845 -2217.7228 -2217.7228 0.18214784 0.86157533 -0.029051871 -0.28607994 -2217.7228 0 Loop time of 1.57364 on 1 procs for 580 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 = -2217.69268953 -2217.72279474 -2217.72279474 Force two-norm initial, final = 10.6817 0.000885545 Force max component initial, final = 9.95374 0.000818635 Final line search alpha, max atom move = 1 0.000818635 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0961 | 1.0961 | 1.0961 | 0.0 | 69.65 Neigh | 0.27397 | 0.27397 | 0.27397 | 0.0 | 17.41 Comm | 0.070713 | 0.070713 | 0.070713 | 0.0 | 4.49 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.04 Other | | 0.1321 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59843 ave 59843 max 59843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59843 Ave neighs/atom = 515.888 Neighbor list builds = 191 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198845 -2217.2601 -2217.2601 2471.8871 -1262.3232 1332.6162 7345.3682 -2217.2601 0 1198900 -2217.275 -2217.275 49.098724 20.572119 172.79665 -46.072601 -2217.275 0 1199000 -2217.2755 -2217.2755 26.569981 12.644518 41.644269 25.421155 -2217.2755 0 1199100 -2217.2755 -2217.2755 -4.5373749 22.169694 -34.678074 -1.1037442 -2217.2755 0 1199200 -2217.2755 -2217.2755 0.40955869 0.3114331 3.6034503 -2.6862073 -2217.2755 0 1199269 -2217.2755 -2217.2755 -0.22238207 -0.17862646 -0.27011956 -0.2184002 -2217.2755 0 Loop time of 1.36579 on 1 procs for 424 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 = -2217.26005782 -2217.27552548 -2217.27552548 Force two-norm initial, final = 7.50791 0.000554795 Force max component initial, final = 6.97898 0.000256683 Final line search alpha, max atom move = 1 0.000256683 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90857 | 0.90857 | 0.90857 | 0.0 | 66.52 Neigh | 0.30642 | 0.30642 | 0.30642 | 0.0 | 22.44 Comm | 0.055885 | 0.055885 | 0.055885 | 0.0 | 4.09 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.03 Other | | 0.09436 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 201 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 : 1199269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199269 -2217.0077 -2217.0077 1439.0883 -727.49303 773.44089 4271.3171 -2217.0077 0 1199300 -2217.0128 -2217.0128 -96.914752 32.769074 -125.48997 -198.02336 -2217.0128 0 1199400 -2217.0132 -2217.0132 -13.681017 10.852539 -73.058526 21.162935 -2217.0132 0 1199500 -2217.0132 -2217.0132 -13.643983 -10.518541 -17.832531 -12.580877 -2217.0132 0 1199600 -2217.0132 -2217.0132 -1.8116026 -5.7102357 -0.87518167 1.1506097 -2217.0132 0 1199700 -2217.0132 -2217.0132 -0.0076687719 0.037126021 0.14086082 -0.20099316 -2217.0132 0 1199800 -2217.0132 -2217.0132 0.013730024 0.0046675405 0.09516282 -0.058640288 -2217.0132 0 1199900 -2217.0132 -2217.0132 -0.054182377 -0.22456878 -0.011502511 0.073524159 -2217.0132 0 1200000 -2217.0132 -2217.0132 -0.010245766 -0.10444296 0.048065059 0.0256406 -2217.0132 0 1200100 -2217.0132 -2217.0132 -0.0016859314 -0.0010126513 -0.0068926319 0.002847489 -2217.0132 0 1200188 -2217.0132 -2217.0132 -0.00051696692 -0.00056880734 -0.00054316046 -0.00043893296 -2217.0132 0 Loop time of 3.1645 on 1 procs for 919 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 = -2217.00770476 -2217.01317482 -2217.01317482 Force two-norm initial, final = 4.37112 1.39273e-06 Force max component initial, final = 4.05892 5.40581e-07 Final line search alpha, max atom move = 1 5.40581e-07 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.454 | 2.454 | 2.454 | 0.0 | 77.55 Neigh | 0.30141 | 0.30141 | 0.30141 | 0.0 | 9.52 Comm | 0.075869 | 0.075869 | 0.075869 | 0.0 | 2.40 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.03 Other | | 0.3319 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59791 ave 59791 max 59791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59791 Ave neighs/atom = 515.44 Neighbor list builds = 166 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200188 -2216.9367 -2216.9367 411.45984 -220.28369 213.11605 1241.5471 -2216.9367 0 1200200 -2216.9372 -2216.9372 -23.929953 -76.10588 -5.7026076 10.018628 -2216.9372 0 1200300 -2216.9373 -2216.9373 -128.25687 -168.64357 -141.50434 -74.622692 -2216.9373 0 1200400 -2216.9373 -2216.9373 16.928213 24.224766 19.411207 7.1486666 -2216.9373 0 1200500 -2216.9373 -2216.9373 0.87620293 3.4007779 -0.088785881 -0.68338322 -2216.9373 0 1200600 -2216.9373 -2216.9373 0.00061259894 -2.1705534 -0.59705609 2.7694473 -2216.9373 0 1200700 -2216.9373 -2216.9373 0.047833587 -0.67641966 0.40706095 0.41285947 -2216.9373 0 1200800 -2216.9373 -2216.9373 0.00064457788 0.0033055119 -0.0099781601 0.0086063818 -2216.9373 0 1200900 -2216.9373 -2216.9373 3.9034467e-05 6.0110222e-05 4.3794992e-05 1.3198187e-05 -2216.9373 0 1200995 -2216.9373 -2216.9373 4.613041e-08 4.8362913e-08 1.3093838e-08 7.6934477e-08 -2216.9373 0 Loop time of 1.65066 on 1 procs for 807 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.93666516 -2216.93734082 -2216.93734082 Force two-norm initial, final = 1.29277 1.2976e-10 Force max component initial, final = 1.17992 7.31155e-11 Final line search alpha, max atom move = 1 7.31155e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2464 | 1.2464 | 1.2464 | 0.0 | 75.51 Neigh | 0.17021 | 0.17021 | 0.17021 | 0.0 | 10.31 Comm | 0.049975 | 0.049975 | 0.049975 | 0.0 | 3.03 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.05 Other | | 0.1831 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200995 -2217.0467 -2217.0467 -585.2148 302.22822 -302.89119 -1754.9814 -2217.0467 0 1201000 -2217.0474 -2217.0474 -825.98328 -258.84682 -894.93303 -1324.17 -2217.0474 0 1201100 -2217.0477 -2217.0477 -0.76806876 24.548559 -70.197318 43.344553 -2217.0477 0 1201200 -2217.0478 -2217.0478 15.029084 2.4936194 10.676108 31.917524 -2217.0478 0 1201300 -2217.0478 -2217.0478 -0.40076416 -1.6781896 -1.5630042 2.0389014 -2217.0478 0 1201400 -2217.0478 -2217.0478 0.5776605 0.48781866 0.52975213 0.7154107 -2217.0478 0 1201415 -2217.0478 -2217.0478 0.030475172 0.2345537 0.12236111 -0.26548929 -2217.0478 0 Loop time of 1.4048 on 1 procs for 420 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 = -2217.04666411 -2217.0477548 -2217.0477548 Force two-norm initial, final = 1.80302 0.000647004 Force max component initial, final = 1.66791 0.000252319 Final line search alpha, max atom move = 1 0.000252319 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88241 | 0.88241 | 0.88241 | 0.0 | 62.81 Neigh | 0.3934 | 0.3934 | 0.3934 | 0.0 | 28.00 Comm | 0.039686 | 0.039686 | 0.039686 | 0.0 | 2.83 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.04 Other | | 0.0887 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 206 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201415 -2217.3379 -2217.3379 -1512.3391 819.07596 -782.33529 -4573.7581 -2217.3379 0 1201500 -2217.3444 -2217.3444 -24.185681 -75.658562 -24.257632 27.359151 -2217.3444 0 1201600 -2217.3444 -2217.3444 -3.7706892 -13.008332 1.9870593 -0.2907946 -2217.3444 0 1201700 -2217.3444 -2217.3444 -8.1267713 -4.8019505 27.846896 -47.42526 -2217.3444 0 1201800 -2217.3444 -2217.3444 -0.75870167 -0.42902073 -1.0777386 -0.76934572 -2217.3444 0 1201900 -2217.3444 -2217.3444 0.083266981 0.18450096 0.12369468 -0.058394686 -2217.3444 0 1201952 -2217.3444 -2217.3444 -0.17402885 -0.12716584 0.27603272 -0.67095342 -2217.3444 0 Loop time of 1.06661 on 1 procs for 537 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 = -2217.33792144 -2217.34444466 -2217.34444466 Force two-norm initial, final = 4.67624 0.000736739 Force max component initial, final = 4.34667 0.000637647 Final line search alpha, max atom move = 1 0.000637647 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74756 | 0.74756 | 0.74756 | 0.0 | 70.09 Neigh | 0.1773 | 0.1773 | 0.1773 | 0.0 | 16.62 Comm | 0.042972 | 0.042972 | 0.042972 | 0.0 | 4.03 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.06 Other | | 0.09798 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 146 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201952 -2217.8082 -2217.8082 -2504.3336 1229.5182 -1302.785 -7439.734 -2217.8082 0 1202000 -2217.8242 -2217.8242 438.83528 125.30699 231.99939 959.19946 -2217.8242 0 1202100 -2217.825 -2217.825 -4.588919 -6.2215889 31.503635 -39.048803 -2217.825 0 1202200 -2217.825 -2217.825 -20.688206 -34.513013 -6.0968061 -21.454798 -2217.825 0 1202300 -2217.825 -2217.825 8.1561957 -3.1265544 27.072332 0.52280903 -2217.825 0 1202400 -2217.825 -2217.825 0.7762822 1.041484 0.98095098 0.30641165 -2217.825 0 1202500 -2217.825 -2217.825 0.59915946 0.43175767 0.94190626 0.42381445 -2217.825 0 1202532 -2217.825 -2217.825 -0.094281635 0.12002631 -0.0014853624 -0.40138586 -2217.825 0 Loop time of 2.1004 on 1 procs for 580 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 = -2217.80818685 -2217.82500737 -2217.82500737 Force two-norm initial, final = 7.57911 0.000445672 Force max component initial, final = 7.06963 0.000381423 Final line search alpha, max atom move = 1 0.000381423 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4938 | 1.4938 | 1.4938 | 0.0 | 71.12 Neigh | 0.31109 | 0.31109 | 0.31109 | 0.0 | 14.81 Comm | 0.12759 | 0.12759 | 0.12759 | 0.0 | 6.07 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.04 Other | | 0.167 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 200 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202532 -2218.4507 -2218.4507 -3353.9804 1602.9377 -1765.6165 -9899.2623 -2218.4507 0 1202600 -2218.4805 -2218.4805 -186.59939 -52.670438 -114.7988 -392.32893 -2218.4805 0 1202700 -2218.4813 -2218.4813 5.6820265 -22.526322 18.589288 20.983113 -2218.4813 0 1202800 -2218.4813 -2218.4813 -14.833928 -23.787781 -21.294281 0.58027679 -2218.4813 0 1202900 -2218.4813 -2218.4813 0.040666328 -0.077636196 0.24293756 -0.043302378 -2218.4813 0 1203000 -2218.4813 -2218.4813 -2.7773556 -3.8172986 -1.7585998 -2.7561685 -2218.4813 0 1203100 -2218.4813 -2218.4813 0.12637438 0.22782341 0.0061019705 0.14519776 -2218.4813 0 1203113 -2218.4813 -2218.4813 -0.24839588 -1.0707982 0.22653936 0.099071241 -2218.4813 0 Loop time of 2.20559 on 1 procs for 581 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 = -2218.4506611 -2218.4813158 -2218.4813158 Force two-norm initial, final = 10.091 0.00111648 Force max component initial, final = 9.4052 0.00101708 Final line search alpha, max atom move = 1 0.00101708 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4525 | 1.4525 | 1.4525 | 0.0 | 65.86 Neigh | 0.45259 | 0.45259 | 0.45259 | 0.0 | 20.52 Comm | 0.081966 | 0.081966 | 0.081966 | 0.0 | 3.72 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.03 Other | | 0.2176 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 200 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203113 -2219.2496 -2219.2496 -4129.2009 1986.6738 -2317.972 -12056.304 -2219.2496 0 1203200 -2219.295 -2219.295 -169.56615 -210.90071 0.06838542 -297.86612 -2219.295 0 1203300 -2219.2959 -2219.2959 -52.109704 -79.877851 -29.693381 -46.757881 -2219.2959 0 1203400 -2219.2959 -2219.2959 31.863273 45.1361 19.184866 31.268854 -2219.2959 0 1203500 -2219.2959 -2219.2959 2.2926222 -0.68090384 4.854015 2.7047555 -2219.2959 0 1203600 -2219.2959 -2219.2959 0.43408946 -0.021704863 1.2247499 0.099223377 -2219.2959 0 1203623 -2219.2959 -2219.2959 0.0010130717 -0.21268096 -0.066241294 0.28196147 -2219.2959 0 Loop time of 1.74108 on 1 procs for 510 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 = -2219.24961568 -2219.29592521 -2219.29592521 Force two-norm initial, final = 12.3238 0.000385925 Force max component initial, final = 11.452 0.000267835 Final line search alpha, max atom move = 1 0.000267835 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0693 | 1.0693 | 1.0693 | 0.0 | 61.41 Neigh | 0.42451 | 0.42451 | 0.42451 | 0.0 | 24.38 Comm | 0.089441 | 0.089441 | 0.089441 | 0.0 | 5.14 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.03 Other | | 0.1572 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59731 ave 59731 max 59731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59731 Ave neighs/atom = 514.922 Neighbor list builds = 221 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203623 -2220.1741 -2220.1741 -4714.6852 2406.8108 -2810.6267 -13740.24 -2220.1741 0 1203700 -2220.2336 -2220.2336 294.00601 323.29521 617.85837 -59.135561 -2220.2336 0 1203800 -2220.2345 -2220.2345 -1.983519 -50.744469 -26.139335 70.933247 -2220.2345 0 1203900 -2220.2345 -2220.2345 4.5171536 -0.98549436 17.993882 -3.4569272 -2220.2345 0 1204000 -2220.2345 -2220.2345 -15.139592 -9.315987 -35.295825 -0.80696363 -2220.2345 0 1204100 -2220.2345 -2220.2345 -5.4798158 -5.3280479 -6.2712656 -4.8401339 -2220.2345 0 1204200 -2220.2345 -2220.2345 0.024929492 0.021771131 0.024143984 0.02887336 -2220.2345 0 1204275 -2220.2345 -2220.2345 -0.0014188324 0.0019905792 -0.0072495083 0.0010024319 -2220.2345 0 Loop time of 1.88461 on 1 procs for 652 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 = -2220.17413068 -2220.23449565 -2220.23449565 Force two-norm initial, final = 14.0901 8.22966e-06 Force max component initial, final = 13.0478 6.88243e-06 Final line search alpha, max atom move = 1 6.88243e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3098 | 1.3098 | 1.3098 | 0.0 | 69.50 Neigh | 0.36818 | 0.36818 | 0.36818 | 0.0 | 19.54 Comm | 0.063148 | 0.063148 | 0.063148 | 0.0 | 3.35 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.04 Other | | 0.1427 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 272 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204275 -2221.1626 -2221.1626 -4937.5907 2789.9478 -3229.9572 -14372.763 -2221.1626 0 1204300 -2221.2237 -2221.2237 -150.16389 -5.9153076 6.4218809 -450.99826 -2221.2237 0 1204400 -2221.2297 -2221.2297 5.6518112 -53.809262 28.922775 41.841921 -2221.2297 0 1204500 -2221.2298 -2221.2298 -116.66789 70.709916 -265.61138 -155.10221 -2221.2298 0 1204600 -2221.2298 -2221.2298 -2.3140621 -4.6352718 -15.08049 12.773575 -2221.2298 0 1204700 -2221.2298 -2221.2298 6.1293386 11.639895 4.7776457 1.9704752 -2221.2298 0 1204800 -2221.2298 -2221.2298 -0.34553893 -0.60509258 0.024846034 -0.45637023 -2221.2298 0 1204900 -2221.2298 -2221.2298 0.172538 0.06913471 0.16475871 0.2837206 -2221.2298 0 1205000 -2221.2298 -2221.2298 -0.02472936 -0.039498551 -0.010423609 -0.02426592 -2221.2298 0 1205026 -2221.2298 -2221.2298 -0.0041403028 -0.0040321935 -0.0042899199 -0.0040987949 -2221.2298 0 Loop time of 2.08173 on 1 procs for 751 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 = -2221.16261457 -2221.22982769 -2221.22982769 Force two-norm initial, final = 14.8403 6.89141e-06 Force max component initial, final = 13.6442 4.07146e-06 Final line search alpha, max atom move = 1 4.07146e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3577 | 1.3577 | 1.3577 | 0.0 | 65.22 Neigh | 0.4365 | 0.4365 | 0.4365 | 0.0 | 20.97 Comm | 0.07759 | 0.07759 | 0.07759 | 0.0 | 3.73 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.04 Other | | 0.2089 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 266 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205026 -2222.1106 -2222.1106 -4589.6103 3126.7579 -3486.9161 -13408.673 -2222.1106 0 1205100 -2222.1686 -2222.1686 30.875534 84.302468 -55.19127 63.515405 -2222.1686 0 1205200 -2222.1701 -2222.1701 -7.1130425 55.708455 24.791137 -101.83872 -2222.1701 0 1205300 -2222.1701 -2222.1701 -3.1084155 -12.358692 -8.7638512 11.797297 -2222.1701 0 1205400 -2222.1701 -2222.1701 -2.9591751 -0.63087217 -7.5041152 -0.74253792 -2222.1701 0 1205500 -2222.1701 -2222.1701 -0.45332583 -0.43272713 -0.64685235 -0.28039802 -2222.1701 0 1205600 -2222.1701 -2222.1701 0.19532333 0.2200029 0.070732792 0.2952343 -2222.1701 0 1205628 -2222.1701 -2222.1701 -0.001811462 -0.094940181 -0.088126157 0.17763195 -2222.1701 0 Loop time of 1.74046 on 1 procs for 602 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 = -2222.11057847 -2222.17010429 -2222.17010429 Force two-norm initial, final = 14.0524 0.000212874 Force max component initial, final = 12.7248 0.000168584 Final line search alpha, max atom move = 1 0.000168584 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.112 | 1.112 | 1.112 | 0.0 | 63.89 Neigh | 0.40022 | 0.40022 | 0.40022 | 0.0 | 23.00 Comm | 0.046395 | 0.046395 | 0.046395 | 0.0 | 2.67 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.04 Other | | 0.181 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 222 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205628 -2222.8534 -2222.8534 -3555.2865 3300.7654 -3587.6078 -10379.017 -2222.8534 0 1205700 -2222.8884 -2222.8884 5.1312383 -63.742224 -61.14534 140.28128 -2222.8884 0 1205800 -2222.8896 -2222.8896 41.423108 19.737573 24.895347 79.636404 -2222.8896 0 1205900 -2222.8897 -2222.8897 54.545568 62.430177 16.434517 84.772009 -2222.8897 0 1206000 -2222.8897 -2222.8897 20.969222 8.3383986 46.996973 7.5722945 -2222.8897 0 1206100 -2222.8897 -2222.8897 0.048102366 0.11306872 0.62340209 -0.59216371 -2222.8897 0 1206200 -2222.8897 -2222.8897 -0.049418778 -0.05069173 -0.044357106 -0.053207497 -2222.8897 0 1206300 -2222.8897 -2222.8897 -0.00078523349 -0.0034870069 0.0058336197 -0.0047023132 -2222.8897 0 1206343 -2222.8897 -2222.8897 7.0167649e-05 0.00099816964 -0.00089723686 0.00010957016 -2222.8897 0 Loop time of 1.78956 on 1 procs for 715 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 = -2222.85339336 -2222.8896819 -2222.8896819 Force two-norm initial, final = 11.315 1.32586e-06 Force max component initial, final = 9.84681 9.46599e-07 Final line search alpha, max atom move = 1 9.46599e-07 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3284 | 1.3284 | 1.3284 | 0.0 | 74.23 Neigh | 0.26236 | 0.26236 | 0.26236 | 0.0 | 14.66 Comm | 0.05226 | 0.05226 | 0.05226 | 0.0 | 2.92 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.04 Other | | 0.1456 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 219 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 : 1206343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206343 -2223.1892 -2223.1892 -1495.0958 3442.3045 -3335.0284 -4592.5636 -2223.1892 0 1206400 -2223.1975 -2223.1975 33.554312 -1.9048 4.0698682 98.497869 -2223.1975 0 1206500 -2223.1978 -2223.1978 -98.523285 -88.352181 -127.19526 -80.022413 -2223.1978 0 1206600 -2223.1979 -2223.1979 -21.188314 25.003903 4.0363999 -92.605245 -2223.1979 0 1206700 -2223.1979 -2223.1979 -2.4290602 -3.8365715 2.5217782 -5.9723874 -2223.1979 0 1206800 -2223.1979 -2223.1979 -2.6005418 0.29976961 -0.83132775 -7.2700674 -2223.1979 0 1206894 -2223.1979 -2223.1979 -0.020133086 -0.0030385718 0.022776132 -0.080136819 -2223.1979 0 Loop time of 1.79181 on 1 procs for 551 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 = -2223.18921653 -2223.19788275 -2223.19788275 Force two-norm initial, final = 6.47413 8.47214e-05 Force max component initial, final = 4.35612 7.60137e-05 Final line search alpha, max atom move = 1 7.60137e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2153 | 1.2153 | 1.2153 | 0.0 | 67.83 Neigh | 0.34069 | 0.34069 | 0.34069 | 0.0 | 19.01 Comm | 0.093413 | 0.093413 | 0.093413 | 0.0 | 5.21 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.03 Other | | 0.1416 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 232 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206894 -2222.9442 -2222.9442 1365.8931 3267.5881 -2731.6477 3561.7389 -2222.9442 0 1206900 -2222.9483 -2222.9483 596.86968 1736.3501 -509.5443 563.80319 -2222.9483 0 1207000 -2222.9502 -2222.9502 -36.314156 -22.867093 -108.63376 22.558385 -2222.9502 0 1207100 -2222.9502 -2222.9502 -31.450121 -43.838136 -18.892748 -31.619478 -2222.9502 0 1207200 -2222.9503 -2222.9503 2.598197 0.41794271 4.5320142 2.844634 -2222.9503 0 1207300 -2222.9503 -2222.9503 1.4078137 3.5287268 4.4163687 -3.7216543 -2222.9503 0 1207400 -2222.9503 -2222.9503 -0.4575249 -0.35210611 -0.23261001 -0.78785859 -2222.9503 0 1207500 -2222.9503 -2222.9503 -0.27029309 -0.53792662 0.29276715 -0.56571981 -2222.9503 0 1207600 -2222.9503 -2222.9503 0.99714017 0.79525752 0.95700429 1.2391587 -2222.9503 0 1207700 -2222.9503 -2222.9503 -0.014821413 0.033294424 -0.028470811 -0.04928785 -2222.9503 0 1207800 -2222.9503 -2222.9503 0.00030146337 -0.00077495852 0.0038878336 -0.0022084849 -2222.9503 0 1207900 -2222.9503 -2222.9503 0.0064477147 0.0051473755 0.011028399 0.0031673699 -2222.9503 0 1208000 -2222.9503 -2222.9503 -9.4731349e-06 -7.1863441e-06 -1.4004732e-05 -7.2283289e-06 -2222.9503 0 1208027 -2222.9503 -2222.9503 -5.0183264e-08 -8.0111337e-08 -3.3066471e-08 -3.7371986e-08 -2222.9503 0 Loop time of 2.66144 on 1 procs for 1133 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 = -2222.94417548 -2222.95027571 -2222.95027571 Force two-norm initial, final = 5.42835 2.49183e-10 Force max component initial, final = 3.37807 7.59782e-11 Final line search alpha, max atom move = 1 7.59782e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9667 | 1.9667 | 1.9667 | 0.0 | 73.90 Neigh | 0.28969 | 0.28969 | 0.28969 | 0.0 | 10.88 Comm | 0.10808 | 0.10808 | 0.10808 | 0.0 | 4.06 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 0.05 Other | | 0.2954 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 230 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208027 -2222.0871 -2222.0871 4485.2719 2723.7253 -1900.9433 12633.034 -2222.0871 0 1208100 -2222.1342 -2222.1342 -263.93171 -242.17394 -345.46549 -204.15569 -2222.1342 0 1208200 -2222.135 -2222.135 -17.221606 -45.495579 -1.1741984 -4.9950406 -2222.135 0 1208300 -2222.1351 -2222.1351 28.49418 10.669771 -8.108748 82.921517 -2222.1351 0 1208400 -2222.1351 -2222.1351 5.2445081 49.402907 -14.301326 -19.368057 -2222.1351 0 1208500 -2222.1351 -2222.1351 -0.17737081 -0.76243922 0.58796678 -0.35764001 -2222.1351 0 1208600 -2222.1351 -2222.1351 0.15641285 -0.47465587 0.22718543 0.716709 -2222.1351 0 1208700 -2222.1351 -2222.1351 0.25396785 -0.22649106 0.45365088 0.53474373 -2222.1351 0 1208800 -2222.1351 -2222.1351 -0.01346188 0.21337648 -0.070691797 -0.18307032 -2222.1351 0 1208900 -2222.1351 -2222.1351 2.8524987e-06 2.56966e-05 0.00037519106 -0.00039233017 -2222.1351 0 1209000 -2222.1351 -2222.1351 -0.0001276415 -2.9019092e-05 -0.00013987248 -0.00021403293 -2222.1351 0 1209100 -2222.1351 -2222.1351 8.896217e-08 -1.0116607e-06 8.411604e-07 4.3738677e-07 -2222.1351 0 1209200 -2222.1351 -2222.1351 5.8732063e-09 4.5113322e-08 1.1509393e-08 -3.9003096e-08 -2222.1351 0 1209201 -2222.1351 -2222.1351 -9.6015791e-08 -1.3004944e-07 -4.3649699e-08 -1.1434823e-07 -2222.1351 0 Loop time of 3.13368 on 1 procs for 1174 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 = -2222.08711292 -2222.13514452 -2222.13514452 Force two-norm initial, final = 12.9819 1.7628e-10 Force max component initial, final = 11.9825 1.23382e-10 Final line search alpha, max atom move = 1 1.23382e-10 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2626 | 2.2626 | 2.2626 | 0.0 | 72.20 Neigh | 0.4301 | 0.4301 | 0.4301 | 0.0 | 13.72 Comm | 0.093044 | 0.093044 | 0.093044 | 0.0 | 2.97 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.01 Modify | 0.0013287 | 0.0013287 | 0.0013287 | 0.0 | 0.04 Other | | 0.3462 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 247 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209201 -2220.7677 -2220.7677 7143.2411 1896.8537 -1008.2207 20541.09 -2220.7677 0 1209300 -2220.8833 -2220.8833 -380.51767 -491.00303 -404.49718 -246.05279 -2220.8833 0 1209400 -2220.8838 -2220.8838 71.780134 27.749037 100.20122 87.390144 -2220.8838 0 1209500 -2220.8838 -2220.8838 -11.562961 10.163158 -22.846292 -22.005749 -2220.8838 0 1209600 -2220.8838 -2220.8838 -2.2604676 -3.9150973 1.6187598 -4.4850653 -2220.8838 0 1209700 -2220.8838 -2220.8838 2.3594948 -11.238541 7.8887641 10.428261 -2220.8838 0 1209800 -2220.8838 -2220.8838 -0.072520454 -4.4183449 4.0833205 0.1174631 -2220.8838 0 1209900 -2220.8838 -2220.8838 0.37437464 0.36460543 0.44991653 0.30860195 -2220.8838 0 1210000 -2220.8838 -2220.8838 -2.9247724e-05 -1.9057588e-05 0.00011141996 -0.00018010555 -2220.8838 0 1210100 -2220.8838 -2220.8838 -7.7534369e-07 -8.5557453e-06 -5.4842654e-06 1.171398e-05 -2220.8838 0 1210200 -2220.8838 -2220.8838 3.3387836e-08 1.4258505e-07 1.5602977e-09 -4.3981841e-08 -2220.8838 0 1210227 -2220.8838 -2220.8838 -3.7289392e-08 9.4151804e-08 -1.3207804e-08 -1.9281218e-07 -2220.8838 0 Loop time of 3.66739 on 1 procs for 1026 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 = -2220.7677333 -2220.88380317 -2220.88380317 Force two-norm initial, final = 20.5328 2.67178e-10 Force max component initial, final = 19.4881 1.82913e-10 Final line search alpha, max atom move = 1 1.82913e-10 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6464 | 2.6464 | 2.6464 | 0.0 | 72.16 Neigh | 0.56569 | 0.56569 | 0.56569 | 0.0 | 15.42 Comm | 0.17126 | 0.17126 | 0.17126 | 0.0 | 4.67 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.03 Other | | 0.2826 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59772 ave 59772 max 59772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59772 Ave neighs/atom = 515.276 Neighbor list builds = 254 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210227 -2219.2246 -2219.2246 8684.6447 863.95394 -246.84454 25436.825 -2219.2246 0 1210300 -2219.3916 -2219.3916 57.663791 -161.72273 83.483099 251.231 -2219.3916 0 1210400 -2219.3948 -2219.3948 -106.23457 -318.79531 -27.251359 27.342961 -2219.3948 0 1210500 -2219.3949 -2219.3949 -29.843392 -48.096082 -23.342489 -18.091606 -2219.3949 0 1210600 -2219.3949 -2219.3949 0.31278248 0.26257854 0.3187598 0.35700911 -2219.3949 0 1210610 -2219.3949 -2219.3949 -0.028728102 -0.03548307 -0.070510976 0.01980974 -2219.3949 0 Loop time of 1.40055 on 1 procs for 383 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 = -2219.22462808 -2219.3949364 -2219.3949364 Force two-norm initial, final = 25.2997 0.000148646 Force max component initial, final = 24.1424 6.69535e-05 Final line search alpha, max atom move = 1 6.69535e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73684 | 0.73684 | 0.73684 | 0.0 | 52.61 Neigh | 0.38847 | 0.38847 | 0.38847 | 0.0 | 27.74 Comm | 0.088929 | 0.088929 | 0.088929 | 0.0 | 6.35 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.03 Other | | 0.1858 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 Neighbor list builds = 216 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 : 1210610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210610 -2217.6569 -2217.6569 9146.6089 -75.970926 189.63654 27326.161 -2217.6569 0 1210700 -2217.8448 -2217.8448 -181.59641 -572.00251 221.70326 -194.48997 -2217.8448 0 1210800 -2217.8472 -2217.8472 -262.6984 -80.640086 -249.06541 -458.38971 -2217.8472 0 1210900 -2217.8475 -2217.8475 -30.965131 4.2387404 -41.629633 -55.5045 -2217.8475 0 1211000 -2217.8475 -2217.8475 -0.55678206 -1.1802539 0.44964641 -0.93973873 -2217.8475 0 1211100 -2217.8475 -2217.8475 -0.37455632 -1.3696332 -0.49519383 0.74115808 -2217.8475 0 1211200 -2217.8475 -2217.8475 0.010515788 0.029105334 -0.025094233 0.027536261 -2217.8475 0 1211300 -2217.8475 -2217.8475 -0.0013543735 0.00025434013 -0.0011741973 -0.0031432632 -2217.8475 0 1211400 -2217.8475 -2217.8475 0.0021197931 0.0004536307 -3.8131498e-05 0.00594388 -2217.8475 0 1211500 -2217.8475 -2217.8475 0.0001159759 0.00099208239 -0.0010836461 0.00043949144 -2217.8475 0 1211573 -2217.8475 -2217.8475 -0.00024662347 -6.0333313e-05 -0.00036465756 -0.00031487954 -2217.8475 0 Loop time of 2.53788 on 1 procs for 963 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 = -2217.65694946 -2217.84745665 -2217.84745665 Force two-norm initial, final = 27.1453 5.62352e-07 Force max component initial, final = 25.9483 3.46436e-07 Final line search alpha, max atom move = 1 3.46436e-07 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7725 | 1.7725 | 1.7725 | 0.0 | 69.84 Neigh | 0.39504 | 0.39504 | 0.39504 | 0.0 | 15.57 Comm | 0.11547 | 0.11547 | 0.11547 | 0.0 | 4.55 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.04 Other | | 0.2535 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 255 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211573 -2216.1837 -2216.1837 8894.1329 -702.2107 456.73696 26927.873 -2216.1837 0 1211600 -2216.3478 -2216.3478 -471.55484 -707.83137 -952.62182 245.78868 -2216.3478 0 1211700 -2216.3627 -2216.3627 342.53018 -236.1334 917.43747 346.28646 -2216.3627 0 1211800 -2216.3652 -2216.3652 -0.24380212 1.3726944 -1.3492928 -0.75480794 -2216.3652 0 1211900 -2216.3652 -2216.3652 -5.6111883 22.634899 -0.35412704 -39.114337 -2216.3652 0 1212000 -2216.3652 -2216.3652 -13.615673 -5.2360079 -41.265107 5.6540963 -2216.3652 0 1212100 -2216.3652 -2216.3652 -0.090451292 -0.30554891 0.019420796 0.01477424 -2216.3652 0 1212200 -2216.3652 -2216.3652 -0.011790319 5.579315e-05 -0.035730747 0.00030399728 -2216.3652 0 1212225 -2216.3652 -2216.3652 0.0067782294 0.041766113 -0.0019868183 -0.019444606 -2216.3652 0 Loop time of 1.73427 on 1 procs for 652 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 = -2216.1837486 -2216.36523692 -2216.36523692 Force two-norm initial, final = 26.7384 4.39849e-05 Force max component initial, final = 25.5836 3.97069e-05 Final line search alpha, max atom move = 1 3.97069e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1491 | 1.1491 | 1.1491 | 0.0 | 66.26 Neigh | 0.36765 | 0.36765 | 0.36765 | 0.0 | 21.20 Comm | 0.076086 | 0.076086 | 0.076086 | 0.0 | 4.39 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.05 Other | | 0.1405 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59753 ave 59753 max 59753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59753 Ave neighs/atom = 515.112 Neighbor list builds = 235 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 : 1212225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212225 -2214.8645 -2214.8645 8161.0608 -1076.0131 572.45957 24986.736 -2214.8645 0 1212300 -2215.0169 -2215.0169 -1534.1513 -31.781232 -1357.8218 -3212.8509 -2215.0169 0 1212400 -2215.0191 -2215.0191 -64.783164 -10.188508 -105.85697 -78.304017 -2215.0191 0 1212500 -2215.0192 -2215.0192 53.596245 147.97845 -111.72906 124.53935 -2215.0192 0 1212600 -2215.0192 -2215.0192 3.5758014 -1.3988244 10.857676 1.2685527 -2215.0192 0 1212700 -2215.0192 -2215.0192 -4.1330068 -1.7019299 -8.8707185 -1.8263721 -2215.0192 0 1212800 -2215.0192 -2215.0192 3.405435 2.9742325 0.76203948 6.4800331 -2215.0192 0 1212900 -2215.0192 -2215.0192 -0.042935541 0.27681478 0.067125876 -0.47274728 -2215.0192 0 1213000 -2215.0192 -2215.0192 -0.20162059 -0.087113238 -0.24830916 -0.26943938 -2215.0192 0 1213100 -2215.0192 -2215.0192 0.084153778 0.2189098 0.078413656 -0.044862125 -2215.0192 0 1213200 -2215.0192 -2215.0192 0.041446274 -0.041121063 0.058454398 0.10700549 -2215.0192 0 1213300 -2215.0192 -2215.0192 2.185444e-05 0.00010795246 0.00011727317 -0.00015966231 -2215.0192 0 1213400 -2215.0192 -2215.0192 -2.1114666e-06 -4.8335707e-06 4.6098132e-07 -1.9618103e-06 -2215.0192 0 Loop time of 2.98206 on 1 procs for 1175 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 = -2214.86450051 -2215.01922387 -2215.01922387 Force two-norm initial, final = 24.8085 5.0033e-09 Force max component initial, final = 23.7523 4.59751e-09 Final line search alpha, max atom move = 1 4.59751e-09 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1527 | 2.1527 | 2.1527 | 0.0 | 72.19 Neigh | 0.46945 | 0.46945 | 0.46945 | 0.0 | 15.74 Comm | 0.12535 | 0.12535 | 0.12535 | 0.0 | 4.20 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 0.04 Other | | 0.233 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59729 ave 59729 max 59729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59729 Ave neighs/atom = 514.905 Neighbor list builds = 276 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213400 -2215.4581 -2215.4581 -2436.8056 -486.59972 683.80304 -7507.6202 -2215.4581 0 1213500 -2215.4744 -2215.4744 -152.95029 -206.32309 -118.32048 -134.20729 -2215.4744 0 1213600 -2215.4745 -2215.4745 6.2941607 35.554256 -2.7921897 -13.879584 -2215.4745 0 1213700 -2215.4745 -2215.4745 -4.5959919 0.4846382 -7.1005011 -7.1721128 -2215.4745 0 1213800 -2215.4745 -2215.4745 0.56686827 1.0995899 0.280011 0.32100395 -2215.4745 0 1213877 -2215.4745 -2215.4745 -1.0797296 -1.3911893 -0.98338989 -0.86460955 -2215.4745 0 Loop time of 1.32436 on 1 procs for 477 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 = -2215.45807348 -2215.47450799 -2215.47450799 Force two-norm initial, final = 7.48154 0.00181821 Force max component initial, final = 7.14034 0.00132291 Final line search alpha, max atom move = 1 0.00132291 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93795 | 0.93795 | 0.93795 | 0.0 | 70.82 Neigh | 0.25314 | 0.25314 | 0.25314 | 0.0 | 19.11 Comm | 0.054836 | 0.054836 | 0.054836 | 0.0 | 4.14 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.04 Other | | 0.07783 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59777 ave 59777 max 59777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59777 Ave neighs/atom = 515.319 Neighbor list builds = 182 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213877 -2214.1773 -2214.1773 7114.8093 -1413.9132 751.92037 22006.421 -2214.1773 0 1213900 -2214.2848 -2214.2848 467.12282 213.30041 906.39364 281.67439 -2214.2848 0 1214000 -2214.2971 -2214.2971 122.51558 259.17322 -222.27615 330.64967 -2214.2971 0 1214100 -2214.2979 -2214.2979 -13.462093 -8.9001618 -7.8881674 -23.597948 -2214.2979 0 1214200 -2214.2979 -2214.2979 -36.47384 28.113123 -96.133758 -41.400884 -2214.2979 0 1214300 -2214.2979 -2214.2979 0.92498037 -0.044805712 1.1059211 1.7138258 -2214.2979 0 1214400 -2214.2979 -2214.2979 0.0022398473 0.014458315 0.0037570005 -0.011495773 -2214.2979 0 1214480 -2214.2979 -2214.2979 0.0040416396 0.012434635 -0.0049380354 0.0046283194 -2214.2979 0 Loop time of 1.22649 on 1 procs for 603 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 = -2214.17730373 -2214.29790157 -2214.29790157 Force two-norm initial, final = 21.8674 1.58209e-05 Force max component initial, final = 20.9262 1.18305e-05 Final line search alpha, max atom move = 1 1.18305e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84613 | 0.84613 | 0.84613 | 0.0 | 68.99 Neigh | 0.24141 | 0.24141 | 0.24141 | 0.0 | 19.68 Comm | 0.045228 | 0.045228 | 0.045228 | 0.0 | 3.69 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.05 Other | | 0.09298 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 198 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214480 -2213.2089 -2213.2089 5980.0346 -1492.6703 651.50383 18781.27 -2213.2089 0 1214500 -2213.2883 -2213.2883 707.82775 1011.6553 1336.2337 -224.40572 -2213.2883 0 1214600 -2213.2979 -2213.2979 146.97182 239.68331 191.99932 9.2328229 -2213.2979 0 1214700 -2213.298 -2213.298 5.9154023 -3.8540648 4.1110646 17.489207 -2213.298 0 1214800 -2213.298 -2213.298 -3.1184048 1.3182978 -4.4041961 -6.2693163 -2213.298 0 1214900 -2213.298 -2213.298 -1.22909 -3.4049997 0.41624998 -0.69852032 -2213.298 0 1215000 -2213.298 -2213.298 0.025344065 0.017113424 0.17022785 -0.11130908 -2213.298 0 1215046 -2213.298 -2213.298 0.015862201 0.019943748 0.015092277 0.012550578 -2213.298 0 Loop time of 1.44105 on 1 procs for 566 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 = -2213.20893814 -2213.29799603 -2213.29799603 Force two-norm initial, final = 18.6827 3.3776e-05 Force max component initial, final = 17.8676 1.89821e-05 Final line search alpha, max atom move = 1 1.89821e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95071 | 0.95071 | 0.95071 | 0.0 | 65.97 Neigh | 0.2951 | 0.2951 | 0.2951 | 0.0 | 20.48 Comm | 0.055699 | 0.055699 | 0.055699 | 0.0 | 3.87 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.04 Other | | 0.1388 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 236 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215046 -2212.4153 -2212.4153 4949.9383 -1307.5084 589.05506 15568.268 -2212.4153 0 1215100 -2212.4747 -2212.4747 6.8931444 253.53306 130.10136 -362.95499 -2212.4747 0 1215200 -2212.4768 -2212.4768 -5.6681364 -11.779209 -9.8338822 4.6086823 -2212.4768 0 1215300 -2212.4768 -2212.4768 -5.5300958 -4.6611958 1.7508791 -13.679971 -2212.4768 0 1215400 -2212.4768 -2212.4768 -8.2931048 -10.408495 -2.3264958 -12.144324 -2212.4768 0 1215500 -2212.4768 -2212.4768 0.1508748 0.14663155 -0.079043681 0.38503654 -2212.4768 0 1215600 -2212.4768 -2212.4768 -0.00127911 -0.0029029897 0.003249691 -0.0041840313 -2212.4768 0 1215700 -2212.4768 -2212.4768 -9.5189091e-05 -0.00070290481 -7.1379093e-05 0.00048871663 -2212.4768 0 1215800 -2212.4768 -2212.4768 -5.545005e-07 -4.6364282e-07 -1.9132272e-06 7.1336851e-07 -2212.4768 0 1215900 -2212.4768 -2212.4768 -2.3646326e-07 -5.6438347e-08 -3.801567e-07 -2.7279475e-07 -2212.4768 0 1215908 -2212.4768 -2212.4768 -2.3948599e-07 -4.0198916e-07 -1.019406e-07 -2.1452822e-07 -2212.4768 0 Loop time of 2.12651 on 1 procs for 862 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 = -2212.41526375 -2212.47684632 -2212.47684632 Force two-norm initial, final = 15.4852 4.45716e-10 Force max component initial, final = 14.8168 3.8273e-10 Final line search alpha, max atom move = 1 3.8273e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5044 | 1.5044 | 1.5044 | 0.0 | 70.74 Neigh | 0.2924 | 0.2924 | 0.2924 | 0.0 | 13.75 Comm | 0.11931 | 0.11931 | 0.11931 | 0.0 | 5.61 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.05 Other | | 0.2092 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 202 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215908 -2211.7929 -2211.7929 3836.8624 -1159.8235 464.9055 12205.505 -2211.7929 0 1216000 -2211.8313 -2211.8313 106.39532 233.90376 -163.54716 248.82935 -2211.8313 0 1216100 -2211.8315 -2211.8315 -0.33038319 5.9430664 -10.648158 3.7139417 -2211.8315 0 1216200 -2211.8315 -2211.8315 -7.2163924 -10.699075 2.0730356 -13.023137 -2211.8315 0 1216300 -2211.8315 -2211.8315 -0.92537 -1.7906225 0.46282487 -1.4483123 -2211.8315 0 1216400 -2211.8315 -2211.8315 0.003521072 0.031642541 -0.025790231 0.0047109052 -2211.8315 0 1216500 -2211.8315 -2211.8315 -0.016299425 0.080646437 -0.032575811 -0.096968899 -2211.8315 0 1216600 -2211.8315 -2211.8315 -0.009588066 -0.018122965 -0.0013634838 -0.0092777491 -2211.8315 0 1216700 -2211.8315 -2211.8315 7.2544461e-08 -3.7429219e-07 -2.3987556e-07 8.3180114e-07 -2211.8315 0 1216764 -2211.8315 -2211.8315 2.0625336e-07 2.2880071e-07 1.3457545e-07 2.5538391e-07 -2211.8315 0 Loop time of 2.29795 on 1 procs for 856 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 = -2211.79292459 -2211.83149943 -2211.83149943 Force two-norm initial, final = 12.1523 4.96037e-10 Force max component initial, final = 11.6203 2.43139e-10 Final line search alpha, max atom move = 1 2.43139e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6808 | 1.6808 | 1.6808 | 0.0 | 73.14 Neigh | 0.35658 | 0.35658 | 0.35658 | 0.0 | 15.52 Comm | 0.064106 | 0.064106 | 0.064106 | 0.0 | 2.79 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.04 Other | | 0.1952 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 210 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216764 -2211.336 -2211.336 2832.9835 -871.25507 372.14221 8998.0635 -2211.336 0 1216800 -2211.356 -2211.356 73.174263 158.50084 204.77469 -143.75274 -2211.356 0 1216900 -2211.3572 -2211.3572 151.86244 89.446054 195.17183 170.96943 -2211.3572 0 1217000 -2211.3572 -2211.3572 7.0533831 -12.506962 0.23919213 33.427919 -2211.3572 0 1217100 -2211.3572 -2211.3572 -1.699607 -4.7334633 -3.7486797 3.3833219 -2211.3572 0 1217200 -2211.3572 -2211.3572 0.25273755 0.21631668 0.63480477 -0.092908787 -2211.3572 0 1217300 -2211.3572 -2211.3572 0.27329312 -0.0061472492 0.39435062 0.431676 -2211.3572 0 1217400 -2211.3572 -2211.3572 -0.022298531 -0.16454738 0.033939208 0.063712583 -2211.3572 0 1217500 -2211.3572 -2211.3572 0.00078953965 0.00092588864 0.00078748678 0.00065524353 -2211.3572 0 1217600 -2211.3572 -2211.3572 4.9139202e-08 -8.319385e-07 5.5141283e-07 4.2794327e-07 -2211.3572 0 1217661 -2211.3572 -2211.3572 -4.7719561e-07 -7.7104021e-07 -2.8785918e-07 -3.7268745e-07 -2211.3572 0 Loop time of 2.69059 on 1 procs for 897 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 = -2211.33601033 -2211.35723641 -2211.35723641 Force two-norm initial, final = 8.95812 8.63589e-10 Force max component initial, final = 8.56897 7.34436e-10 Final line search alpha, max atom move = 1 7.34436e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0568 | 2.0568 | 2.0568 | 0.0 | 76.45 Neigh | 0.31854 | 0.31854 | 0.31854 | 0.0 | 11.84 Comm | 0.093984 | 0.093984 | 0.093984 | 0.0 | 3.49 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.04 Other | | 0.22 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59656 ave 59656 max 59656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59656 Ave neighs/atom = 514.276 Neighbor list builds = 192 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217661 -2211.0402 -2211.0402 1847.8463 -588.52295 254.20663 5877.8551 -2211.0402 0 1217700 -2211.0487 -2211.0487 27.771821 121.21149 -149.09618 111.20015 -2211.0487 0 1217800 -2211.0494 -2211.0494 -123.12779 -69.205167 -142.98941 -157.18878 -2211.0494 0 1217900 -2211.0494 -2211.0494 1.0102417 -11.12745 12.013627 2.1445479 -2211.0494 0 1218000 -2211.0494 -2211.0494 -1.2009723 2.8757243 -2.6334481 -3.8451931 -2211.0494 0 1218100 -2211.0494 -2211.0494 0.7194753 1.1772251 0.90791459 0.07328619 -2211.0494 0 1218200 -2211.0494 -2211.0494 2.9803882 -0.22787465 7.3367149 1.8323244 -2211.0494 0 1218300 -2211.0494 -2211.0494 -0.14445945 -0.20046587 -0.076247473 -0.15666499 -2211.0494 0 1218400 -2211.0494 -2211.0494 -0.00089305127 -0.00046522099 -0.0013770396 -0.00083689325 -2211.0494 0 1218415 -2211.0494 -2211.0494 0.0016312575 -0.00040158481 0.00093094997 0.0043644072 -2211.0494 0 Loop time of 2.07811 on 1 procs for 754 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.04017882 -2211.04936148 -2211.04936148 Force two-norm initial, final = 5.8515 4.28453e-06 Force max component initial, final = 5.5987 4.15714e-06 Final line search alpha, max atom move = 1 4.15714e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4848 | 1.4848 | 1.4848 | 0.0 | 71.45 Neigh | 0.34278 | 0.34278 | 0.34278 | 0.0 | 16.50 Comm | 0.08399 | 0.08399 | 0.08399 | 0.0 | 4.04 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.04 Other | | 0.1654 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59620 ave 59620 max 59620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59620 Ave neighs/atom = 513.966 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 : 1218415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218415 -2210.9019 -2210.9019 851.80681 -241.35103 95.592351 2701.1791 -2210.9019 0 1218500 -2210.9041 -2210.9041 113.87979 22.530245 91.18539 227.92372 -2210.9041 0 1218600 -2210.9041 -2210.9041 2.9709741 4.48984 4.4647369 -0.041654591 -2210.9041 0 1218700 -2210.9041 -2210.9041 -17.773145 -28.314728 -1.0652702 -23.939438 -2210.9041 0 1218800 -2210.9041 -2210.9041 -5.6731196 -10.291829 -1.4504819 -5.2770483 -2210.9041 0 1218900 -2210.9041 -2210.9041 -0.00085618863 -0.013087413 0.028529859 -0.018011012 -2210.9041 0 1219000 -2210.9041 -2210.9041 -0.0019483348 0.0027354215 -0.0027197434 -0.0058606824 -2210.9041 0 1219100 -2210.9041 -2210.9041 -1.9642851e-05 0.00086561158 -0.00028616676 -0.00063837338 -2210.9041 0 1219138 -2210.9041 -2210.9041 -2.3466018e-07 4.0415618e-06 9.4633725e-06 -1.4208915e-05 -2210.9041 0 Loop time of 2.13049 on 1 procs for 723 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 = -2210.90191509 -2210.90410391 -2210.90410391 Force two-norm initial, final = 2.69734 1.18986e-07 Force max component initial, final = 2.57325 3.4624e-08 Final line search alpha, max atom move = 1 3.4624e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5436 | 1.5436 | 1.5436 | 0.0 | 72.45 Neigh | 0.26833 | 0.26833 | 0.26833 | 0.0 | 12.59 Comm | 0.10121 | 0.10121 | 0.10121 | 0.0 | 4.75 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.04 Other | | 0.2163 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59632 ave 59632 max 59632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59632 Ave neighs/atom = 514.069 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 : 1219138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219138 -2210.9194 -2210.9194 -56.583298 69.239514 3.526988 -242.5164 -2210.9194 0 1219200 -2210.9196 -2210.9196 -21.917911 -35.027916 -5.8152491 -24.910567 -2210.9196 0 1219300 -2210.9196 -2210.9196 8.6606445 10.72026 7.3868797 7.8747939 -2210.9196 0 1219400 -2210.9196 -2210.9196 0.73381539 -0.33408559 2.3171257 0.21840609 -2210.9196 0 1219500 -2210.9196 -2210.9196 -0.0018048759 0.018357876 -0.025530245 0.0017577415 -2210.9196 0 1219580 -2210.9196 -2210.9196 -0.040115649 -0.056963334 0.012395347 -0.075778962 -2210.9196 0 Loop time of 1.44583 on 1 procs for 442 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 = -2210.91941977 -2210.91962729 -2210.91962729 Force two-norm initial, final = 0.335259 9.19102e-05 Force max component initial, final = 0.231045 7.21946e-05 Final line search alpha, max atom move = 1 7.21946e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1158 | 1.1158 | 1.1158 | 0.0 | 77.18 Neigh | 0.20755 | 0.20755 | 0.20755 | 0.0 | 14.36 Comm | 0.02954 | 0.02954 | 0.02954 | 0.0 | 2.04 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.03 Other | | 0.09236 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59620 ave 59620 max 59620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59620 Ave neighs/atom = 513.966 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 : 1219580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219580 -2211.093 -2211.093 -978.83169 341.42452 -99.844992 -3178.0746 -2211.093 0 1219600 -2211.0956 -2211.0956 3.0748158 529.2634 -277.60372 -242.43523 -2211.0956 0 1219700 -2211.096 -2211.096 -0.39230312 31.088978 -29.30859 -2.9572977 -2211.096 0 1219800 -2211.096 -2211.096 -10.284044 -14.723434 -25.629573 9.5008757 -2211.096 0 1219900 -2211.096 -2211.096 -0.6259941 0.9790964 -0.050627435 -2.8064513 -2211.096 0 1220000 -2211.096 -2211.096 -0.27824246 -0.74980334 1.1231083 -1.2080323 -2211.096 0 1220077 -2211.096 -2211.096 0.020369606 -0.20009265 0.12604011 0.13516135 -2211.096 0 Loop time of 1.4699 on 1 procs for 497 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 = -2211.09301541 -2211.09601085 -2211.09601085 Force two-norm initial, final = 3.17131 0.000264559 Force max component initial, final = 3.02773 0.000190611 Final line search alpha, max atom move = 1 0.000190611 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98809 | 0.98809 | 0.98809 | 0.0 | 67.22 Neigh | 0.35239 | 0.35239 | 0.35239 | 0.0 | 23.97 Comm | 0.039437 | 0.039437 | 0.039437 | 0.0 | 2.68 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.04 Other | | 0.08933 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 182 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220077 -2211.4246 -2211.4246 -1835.6268 683.22421 -177.3064 -6012.7981 -2211.4246 0 1220100 -2211.4337 -2211.4337 11.072909 -155.92363 331.66379 -142.52144 -2211.4337 0 1220200 -2211.435 -2211.435 -31.313827 -79.669371 -14.104325 -0.16778338 -2211.435 0 1220300 -2211.435 -2211.435 -2.1253956 -4.506423 -5.0121418 3.142378 -2211.435 0 1220400 -2211.435 -2211.435 -1.0922094 -0.70986377 1.6655562 -4.2323205 -2211.435 0 1220500 -2211.435 -2211.435 -0.21483401 -0.19841853 -0.1281595 -0.317924 -2211.435 0 1220600 -2211.435 -2211.435 -0.00068717103 -0.00029118503 0.00028653539 -0.0020568635 -2211.435 0 1220700 -2211.435 -2211.435 -2.0094883e-05 -4.3710702e-05 -3.1634529e-05 1.5060582e-05 -2211.435 0 1220723 -2211.435 -2211.435 2.7896773e-05 5.5553176e-06 6.8269198e-05 9.8658032e-06 -2211.435 0 Loop time of 1.95412 on 1 procs for 646 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 = -2211.42455215 -2211.43501202 -2211.43501202 Force two-norm initial, final = 5.99397 6.61532e-08 Force max component initial, final = 5.72792 6.50262e-08 Final line search alpha, max atom move = 1 6.50262e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4123 | 1.4123 | 1.4123 | 0.0 | 72.27 Neigh | 0.32038 | 0.32038 | 0.32038 | 0.0 | 16.39 Comm | 0.05887 | 0.05887 | 0.05887 | 0.0 | 3.01 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.04 Other | | 0.1617 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 197 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220723 -2211.9177 -2211.9177 -2783.4494 786.84694 -324.15948 -8813.0358 -2211.9177 0 1220800 -2211.9399 -2211.9399 -88.646211 -43.292515 -95.712094 -126.93402 -2211.9399 0 1220900 -2211.9404 -2211.9404 -8.2542403 15.391373 -22.469549 -17.684545 -2211.9404 0 1221000 -2211.9404 -2211.9404 0.23649142 1.6005994 1.2029393 -2.0940644 -2211.9404 0 1221100 -2211.9404 -2211.9404 -3.144093 -7.0108231 -0.66023217 -1.7612237 -2211.9404 0 1221200 -2211.9404 -2211.9404 -0.36514086 -0.45562633 -0.25989355 -0.37990269 -2211.9404 0 1221300 -2211.9404 -2211.9404 0.013328466 0.057708395 0.0020519315 -0.019774928 -2211.9404 0 1221374 -2211.9404 -2211.9404 -0.033518929 -0.05240098 -0.019576109 -0.028579697 -2211.9404 0 Loop time of 2.14949 on 1 procs for 651 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 = -2211.91773927 -2211.94040101 -2211.94040101 Force two-norm initial, final = 8.76469 7.68898e-05 Force max component initial, final = 8.39427 4.98993e-05 Final line search alpha, max atom move = 1 4.98993e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.468 | 1.468 | 1.468 | 0.0 | 68.30 Neigh | 0.42021 | 0.42021 | 0.42021 | 0.0 | 19.55 Comm | 0.079528 | 0.079528 | 0.079528 | 0.0 | 3.70 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.04 Other | | 0.1808 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59718 ave 59718 max 59718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59718 Ave neighs/atom = 514.81 Neighbor list builds = 182 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221374 -2212.5778 -2212.5778 -3663.7595 969.97664 -441.5241 -11519.731 -2212.5778 0 1221400 -2212.6126 -2212.6126 311.25917 -105.90246 949.88452 89.795464 -2212.6126 0 1221500 -2212.6171 -2212.6171 175.69625 469.60772 224.07763 -166.5966 -2212.6171 0 1221600 -2212.6171 -2212.6171 4.0345795 -8.0187743 4.1593783 15.963135 -2212.6171 0 1221700 -2212.6172 -2212.6172 -1.5584718 1.9952348 -6.3329052 -0.33774513 -2212.6172 0 1221800 -2212.6172 -2212.6172 -4.5831985 -6.865239 -3.9326434 -2.9517133 -2212.6172 0 1221900 -2212.6172 -2212.6172 0.0091818516 0.47761466 -0.40926943 -0.040799679 -2212.6172 0 1222000 -2212.6172 -2212.6172 0.079962737 -0.00092741322 0.040974656 0.19984097 -2212.6172 0 1222100 -2212.6172 -2212.6172 -0.0019595472 -0.0015067383 -0.0016584583 -0.0027134449 -2212.6172 0 1222200 -2212.6172 -2212.6172 -3.2898432e-06 -6.3858142e-06 1.0379455e-06 -4.5216607e-06 -2212.6172 0 1222269 -2212.6172 -2212.6172 -2.2348844e-08 -7.8445091e-08 4.7495755e-08 -3.6097196e-08 -2212.6172 0 Loop time of 2.69741 on 1 procs for 895 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 = -2212.57775239 -2212.61715544 -2212.61715544 Force two-norm initial, final = 11.4533 1.41099e-10 Force max component initial, final = 10.97 7.46779e-11 Final line search alpha, max atom move = 1 7.46779e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9364 | 1.9364 | 1.9364 | 0.0 | 71.79 Neigh | 0.42001 | 0.42001 | 0.42001 | 0.0 | 15.57 Comm | 0.12979 | 0.12979 | 0.12979 | 0.0 | 4.81 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.04 Other | | 0.2099 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59751 ave 59751 max 59751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59751 Ave neighs/atom = 515.095 Neighbor list builds = 186 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222269 -2213.4096 -2213.4096 -4509.1919 1122.7063 -527.43669 -14122.845 -2213.4096 0 1222300 -2213.4648 -2213.4648 -116.2372 -388.08799 -39.889485 79.26587 -2213.4648 0 1222400 -2213.4698 -2213.4698 71.785555 135.33793 -19.754679 99.773418 -2213.4698 0 1222500 -2213.47 -2213.47 -5.0135705 0.77358153 -7.2667687 -8.5475242 -2213.47 0 1222600 -2213.47 -2213.47 2.4909636 5.8043983 -9.0939033 10.762396 -2213.47 0 1222700 -2213.47 -2213.47 1.2868898 1.5574185 1.248306 1.054945 -2213.47 0 1222800 -2213.47 -2213.47 0.016723683 -0.040216025 -0.22801597 0.31840304 -2213.47 0 1222900 -2213.47 -2213.47 -0.094979022 -0.055513475 0.064141793 -0.29356538 -2213.47 0 1223000 -2213.47 -2213.47 -0.0073578418 -0.01152942 -0.0052208783 -0.0053232276 -2213.47 0 1223048 -2213.47 -2213.47 -1.2510116e-05 0.00017675626 9.030007e-05 -0.00030458668 -2213.47 0 Loop time of 2.56103 on 1 procs for 779 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 = -2213.40956966 -2213.47001135 -2213.47001135 Force two-norm initial, final = 14.0386 3.4703e-07 Force max component initial, final = 13.445 2.89968e-07 Final line search alpha, max atom move = 1 2.89968e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6998 | 1.6998 | 1.6998 | 0.0 | 66.37 Neigh | 0.54618 | 0.54618 | 0.54618 | 0.0 | 21.33 Comm | 0.10349 | 0.10349 | 0.10349 | 0.0 | 4.04 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.03 Other | | 0.2105 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59734 ave 59734 max 59734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59734 Ave neighs/atom = 514.948 Neighbor list builds = 236 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 : 1223048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223048 -2214.4169 -2214.4169 -5325.638 1176.6019 -596.70714 -16556.809 -2214.4169 0 1223100 -2214.4978 -2214.4978 147.32848 -417.99262 468.82321 391.15486 -2214.4978 0 1223200 -2214.5012 -2214.5012 -267.50048 -253.77276 -237.61285 -311.11583 -2214.5012 0 1223300 -2214.5019 -2214.5019 17.454099 -7.9351811 42.122854 18.174622 -2214.5019 0 1223400 -2214.5019 -2214.5019 -2.6263147 0.29490593 -4.207038 -3.966812 -2214.5019 0 1223500 -2214.5019 -2214.5019 4.8361128 11.362922 6.8671934 -3.7217766 -2214.5019 0 1223600 -2214.5019 -2214.5019 1.0227419 0.91896889 2.2701697 -0.12091285 -2214.5019 0 1223700 -2214.5019 -2214.5019 0.33618027 -0.12949628 0.59464265 0.54339442 -2214.5019 0 1223800 -2214.5019 -2214.5019 0.48425795 0.53590811 0.38473655 0.53212918 -2214.5019 0 1223853 -2214.5019 -2214.5019 -0.24113935 -0.30804211 -0.22493977 -0.19043615 -2214.5019 0 Loop time of 2.0788 on 1 procs for 805 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 = -2214.41694939 -2214.50189975 -2214.50189975 Force two-norm initial, final = 16.4533 0.000484632 Force max component initial, final = 15.7566 0.000293016 Final line search alpha, max atom move = 1 0.000293016 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5548 | 1.5548 | 1.5548 | 0.0 | 74.79 Neigh | 0.23071 | 0.23071 | 0.23071 | 0.0 | 11.10 Comm | 0.078637 | 0.078637 | 0.078637 | 0.0 | 3.78 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.05 Other | | 0.2136 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 204 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223853 -2215.5963 -2215.5963 -6200.0346 1053.2164 -702.97936 -18950.341 -2215.5963 0 1223900 -2215.7003 -2215.7003 383.12787 914.0553 496.43003 -261.10173 -2215.7003 0 1224000 -2215.7081 -2215.7081 151.30288 88.782847 198.26249 166.86331 -2215.7081 0 1224100 -2215.7082 -2215.7082 -4.3585659 -2.3454351 -8.9157083 -1.8145543 -2215.7082 0 1224200 -2215.7082 -2215.7082 -7.9821344 2.3423005 -2.9706649 -23.318039 -2215.7082 0 1224300 -2215.7082 -2215.7082 -3.7970555 -10.575479 -1.2422189 0.42653188 -2215.7082 0 1224400 -2215.7082 -2215.7082 -0.73889164 0.58934219 -1.9726782 -0.83333892 -2215.7082 0 1224500 -2215.7082 -2215.7082 -0.038137558 -0.038222646 -0.0096859832 -0.066504045 -2215.7082 0 1224584 -2215.7082 -2215.7082 0.0008907642 0.0019720116 -0.0021059793 0.0028062603 -2215.7082 0 Loop time of 2.91098 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 = -2215.59631686 -2215.70822917 -2215.70822917 Force two-norm initial, final = 18.8072 9.57886e-06 Force max component initial, final = 18.027 2.66957e-06 Final line search alpha, max atom move = 1 2.66957e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9445 | 1.9445 | 1.9445 | 0.0 | 66.80 Neigh | 0.55613 | 0.55613 | 0.55613 | 0.0 | 19.10 Comm | 0.11644 | 0.11644 | 0.11644 | 0.0 | 4.00 Output | 0.010731 | 0.010731 | 0.010731 | 0.0 | 0.37 Modify | 0.0052159 | 0.0052159 | 0.0052159 | 0.0 | 0.18 Other | | 0.278 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 246 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224584 -2216.9308 -2216.9308 -6736.6674 958.47941 -649.7316 -20518.75 -2216.9308 0 1224600 -2217.0445 -2217.0445 -3814.9918 -5998.1558 -2453.9966 -2992.8231 -2217.0445 0 1224700 -2217.0661 -2217.0661 38.332388 29.079825 61.112568 24.804772 -2217.0661 0 1224800 -2217.0664 -2217.0664 22.246387 48.799717 21.843598 -3.9041551 -2217.0664 0 1224900 -2217.0664 -2217.0664 -28.27648 -35.105259 5.9686234 -55.692805 -2217.0664 0 1225000 -2217.0664 -2217.0664 -3.609424 0.45216938 -3.5825787 -7.6978627 -2217.0664 0 1225100 -2217.0664 -2217.0664 1.0615513 -0.18227956 1.4187414 1.948192 -2217.0664 0 1225200 -2217.0664 -2217.0664 -0.0053511058 0.019987282 0.0017295718 -0.037770171 -2217.0664 0 1225300 -2217.0664 -2217.0664 0.00015462135 0.017799631 -0.0087122535 -0.0086235131 -2217.0664 0 1225400 -2217.0664 -2217.0664 0.0012366416 0.0017262352 0.0016724693 0.00031122014 -2217.0664 0 1225500 -2217.0664 -2217.0664 3.7631822e-05 8.4099874e-05 5.9069643e-05 -3.0274052e-05 -2217.0664 0 1225551 -2217.0664 -2217.0664 -5.1329333e-05 -2.7678378e-05 -6.9460977e-05 -5.6848643e-05 -2217.0664 0 Loop time of 2.21569 on 1 procs for 967 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 = -2216.93081049 -2217.06638157 -2217.06638157 Force two-norm initial, final = 20.3725 8.9811e-08 Force max component initial, final = 19.5098 6.6016e-08 Final line search alpha, max atom move = 1 6.6016e-08 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6296 | 1.6296 | 1.6296 | 0.0 | 73.55 Neigh | 0.33844 | 0.33844 | 0.33844 | 0.0 | 15.27 Comm | 0.087103 | 0.087103 | 0.087103 | 0.0 | 3.93 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.05 Other | | 0.1592 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 262 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 : 1225551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225551 -2218.3754 -2218.3754 -7104.7764 598.42214 -543.88323 -21368.868 -2218.3754 0 1225600 -2218.518 -2218.518 164.83 -0.10104508 -1746.4026 2240.9936 -2218.518 0 1225700 -2218.5257 -2218.5257 69.570998 59.400603 89.127177 60.185214 -2218.5257 0 1225800 -2218.5259 -2218.5259 -6.8074049 78.550838 -75.627038 -23.346015 -2218.5259 0 1225900 -2218.526 -2218.526 2.9435457 11.319021 4.6461568 -7.1345408 -2218.526 0 1226000 -2218.526 -2218.526 -0.0099818807 0.579135 -0.50090518 -0.10817546 -2218.526 0 1226100 -2218.526 -2218.526 -1.0651424 -1.0586188 -0.86644577 -1.2703626 -2218.526 0 1226190 -2218.526 -2218.526 0.031693193 0.062981069 0.013847129 0.018251382 -2218.526 0 Loop time of 1.656 on 1 procs for 639 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 = -2218.37543849 -2218.52595637 -2218.52595637 Force two-norm initial, final = 21.2161 6.39024e-05 Force max component initial, final = 20.3078 5.98162e-05 Final line search alpha, max atom move = 1 5.98162e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0865 | 1.0865 | 1.0865 | 0.0 | 65.61 Neigh | 0.36044 | 0.36044 | 0.36044 | 0.0 | 21.77 Comm | 0.094643 | 0.094643 | 0.094643 | 0.0 | 5.72 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.04 Other | | 0.1135 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 238 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 : 1226190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226190 -2219.8444 -2219.8444 -7024.7359 123.4161 -276.77253 -20920.851 -2219.8444 0 1226200 -2219.9585 -2219.9585 -7318.2993 -13760.925 -2848.0824 -5345.8908 -2219.9585 0 1226300 -2219.9911 -2219.9911 -95.711793 -94.656929 -94.503345 -97.975107 -2219.9911 0 1226400 -2219.9915 -2219.9915 -61.923984 -54.273327 -37.929354 -93.569271 -2219.9915 0 1226500 -2219.9916 -2219.9916 -21.484588 -32.252365 -9.0333656 -23.168034 -2219.9916 0 1226600 -2219.9916 -2219.9916 -2.8705928 -1.8119751 0.81157502 -7.6113785 -2219.9916 0 1226700 -2219.9916 -2219.9916 -0.99146482 -0.17880553 -2.0858592 -0.70972976 -2219.9916 0 1226800 -2219.9916 -2219.9916 0.016100328 0.024035329 -0.56583403 0.59009968 -2219.9916 0 1226862 -2219.9916 -2219.9916 0.52331181 -0.097749018 0.31611822 1.3515662 -2219.9916 0 Loop time of 1.53472 on 1 procs for 672 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 = -2219.84443986 -2219.99157853 -2219.99157853 Force two-norm initial, final = 20.7778 0.00152513 Force max component initial, final = 19.8718 0.00128389 Final line search alpha, max atom move = 1 0.00128389 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99109 | 0.99109 | 0.99109 | 0.0 | 64.58 Neigh | 0.372 | 0.372 | 0.372 | 0.0 | 24.24 Comm | 0.053317 | 0.053317 | 0.053317 | 0.0 | 3.47 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.04 Other | | 0.1175 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 262 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226862 -2221.1953 -2221.1953 -6370.8328 -594.99688 128.03463 -18645.536 -2221.1953 0 1226900 -2221.3053 -2221.3053 339.82141 868.32356 1338.849 -1187.7084 -2221.3053 0 1227000 -2221.3125 -2221.3125 80.668451 147.4362 80.866528 13.702628 -2221.3125 0 1227100 -2221.3127 -2221.3127 57.47135 89.152114 22.378552 60.883385 -2221.3127 0 1227200 -2221.3127 -2221.3127 -7.1182913 -4.7225907 -12.101881 -4.5304025 -2221.3127 0 1227300 -2221.3127 -2221.3127 0.91610999 0.70221181 6.839061 -4.7929428 -2221.3127 0 1227400 -2221.3127 -2221.3127 -0.11081477 -0.21685365 -0.022706886 -0.092883787 -2221.3127 0 1227476 -2221.3127 -2221.3127 -0.064593291 0.02296374 -0.114622 -0.10212161 -2221.3127 0 Loop time of 1.38674 on 1 procs for 614 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 = -2221.19527616 -2221.31266472 -2221.31266472 Force two-norm initial, final = 18.5381 0.000151485 Force max component initial, final = 17.7018 0.000108777 Final line search alpha, max atom move = 1 0.000108777 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91383 | 0.91383 | 0.91383 | 0.0 | 65.90 Neigh | 0.31866 | 0.31866 | 0.31866 | 0.0 | 22.98 Comm | 0.05188 | 0.05188 | 0.05188 | 0.0 | 3.74 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.05 Other | | 0.1015 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 Neighbor list builds = 256 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 : 1227476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227476 -2222.2299 -2222.2299 -4887.3017 -1443.8936 759.59502 -13977.607 -2222.2299 0 1227500 -2222.2897 -2222.2897 -1584.7775 -2353.8668 -953.86962 -1446.5961 -2222.2897 0 1227600 -2222.2952 -2222.2952 -25.455958 50.718916 -39.643209 -87.44358 -2222.2952 0 1227700 -2222.2954 -2222.2954 -2.951468 -20.430557 -9.3248605 20.901014 -2222.2954 0 1227800 -2222.2954 -2222.2954 4.3787587 4.1902441 5.2889559 3.6570761 -2222.2954 0 1227900 -2222.2954 -2222.2954 -3.9816251 -10.346589 -4.7252532 3.1269669 -2222.2954 0 1228000 -2222.2954 -2222.2954 0.39905363 0.51661638 0.46947096 0.21107355 -2222.2954 0 1228013 -2222.2954 -2222.2954 -0.24730808 -0.14719017 -0.23565789 -0.35907618 -2222.2954 0 Loop time of 1.41198 on 1 procs for 537 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 = -2222.22993326 -2222.295434 -2222.295434 Force two-norm initial, final = 13.9846 0.000458763 Force max component initial, final = 13.2645 0.000340781 Final line search alpha, max atom move = 1 0.000340781 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90462 | 0.90462 | 0.90462 | 0.0 | 64.07 Neigh | 0.33373 | 0.33373 | 0.33373 | 0.0 | 23.64 Comm | 0.060995 | 0.060995 | 0.060995 | 0.0 | 4.32 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.04 Other | | 0.1119 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59870 ave 59870 max 59870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59870 Ave neighs/atom = 516.121 Neighbor list builds = 214 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228013 -2222.749 -2222.749 -2401.2944 -2212.9453 1691.8044 -6682.7422 -2222.749 0 1228100 -2222.7649 -2222.7649 -358.1352 -667.64056 -291.67593 -115.08912 -2222.7649 0 1228200 -2222.7652 -2222.7652 -19.363012 -78.060131 48.380095 -28.409 -2222.7652 0 1228300 -2222.7653 -2222.7653 18.517918 0.78632561 32.732694 22.034734 -2222.7653 0 1228400 -2222.7653 -2222.7653 5.5647621 10.984719 1.0290832 4.680484 -2222.7653 0 1228500 -2222.7653 -2222.7653 -4.4075202 -5.9947719 -0.43174839 -6.7960404 -2222.7653 0 1228600 -2222.7653 -2222.7653 -0.17629905 -0.090764338 -0.21462469 -0.22350811 -2222.7653 0 1228694 -2222.7653 -2222.7653 -0.025470632 -0.012039369 -0.029945373 -0.034427154 -2222.7653 0 Loop time of 2.66835 on 1 procs for 681 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.74899232 -2222.7652784 -2222.7652784 Force two-norm initial, final = 7.18691 4.50878e-05 Force max component initial, final = 6.33986 3.26618e-05 Final line search alpha, max atom move = 1 3.26618e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7611 | 1.7611 | 1.7611 | 0.0 | 66.00 Neigh | 0.55671 | 0.55671 | 0.55671 | 0.0 | 20.86 Comm | 0.12492 | 0.12492 | 0.12492 | 0.0 | 4.68 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.03 Other | | 0.2247 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 256 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228694 -2222.6564 -2222.6564 480.96607 -2830.2387 2537.0946 1736.0423 -2222.6564 0 1228700 -2222.6584 -2222.6584 107.06246 128.76088 406.44019 -214.01369 -2222.6584 0 1228800 -2222.6593 -2222.6593 -83.64123 -146.64983 -165.61117 61.337306 -2222.6593 0 1228900 -2222.6593 -2222.6593 -62.720501 -37.912878 -15.088131 -135.16049 -2222.6593 0 1229000 -2222.6593 -2222.6593 -9.1741973 -18.329404 -6.7476012 -2.4455868 -2222.6593 0 1229100 -2222.6593 -2222.6593 -0.27071482 -11.32425 2.0648189 8.4472871 -2222.6593 0 1229200 -2222.6593 -2222.6593 1.3885356 0.016483832 1.9573291 2.1917939 -2222.6593 0 1229300 -2222.6593 -2222.6593 1.2483374 1.6003295 2.1497827 -0.0051000926 -2222.6593 0 1229400 -2222.6593 -2222.6593 0.071107925 0.039125807 0.089061899 0.085136069 -2222.6593 0 1229500 -2222.6593 -2222.6593 -0.40107435 -0.15045333 -0.55017064 -0.50259907 -2222.6593 0 1229553 -2222.6593 -2222.6593 0.0074435524 0.051402178 0.019811162 -0.048882683 -2222.6593 0 Loop time of 2.12781 on 1 procs for 859 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 = -2222.65639928 -2222.65933577 -2222.65933577 Force two-norm initial, final = 4.06124 7.44164e-05 Force max component initial, final = 2.68464 4.87652e-05 Final line search alpha, max atom move = 1 4.87652e-05 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5471 | 1.5471 | 1.5471 | 0.0 | 72.71 Neigh | 0.31138 | 0.31138 | 0.31138 | 0.0 | 14.63 Comm | 0.079065 | 0.079065 | 0.079065 | 0.0 | 3.72 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.05 Other | | 0.189 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59942 ave 59942 max 59942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59942 Ave neighs/atom = 516.741 Neighbor list builds = 236 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229553 -2222.0367 -2222.0367 3117.1749 -3264.7935 3222.1142 9394.2041 -2222.0367 0 1229600 -2222.0628 -2222.0628 265.29451 838.62444 -171.9179 129.177 -2222.0628 0 1229700 -2222.0639 -2222.0639 -2.004538 -22.228553 14.596219 1.6187198 -2222.0639 0 1229800 -2222.064 -2222.064 -93.428121 -37.628623 -157.08203 -85.573711 -2222.064 0 1229900 -2222.064 -2222.064 29.878886 19.329427 60.090937 10.216292 -2222.064 0 1230000 -2222.064 -2222.064 -0.31716988 0.71793973 -2.0616071 0.39215772 -2222.064 0 1230100 -2222.064 -2222.064 -0.32535005 -0.4223581 -0.18004634 -0.37364569 -2222.064 0 1230200 -2222.064 -2222.064 -0.11821491 -0.019548803 -0.10696992 -0.22812602 -2222.064 0 1230300 -2222.064 -2222.064 0.018620869 -0.028362159 -0.004394288 0.088619054 -2222.064 0 1230400 -2222.064 -2222.064 0.0020857871 -0.0018623866 -0.0020532831 0.010173031 -2222.064 0 1230500 -2222.064 -2222.064 0.00058095014 0.0037861408 0.0014500299 -0.0034933203 -2222.064 0 1230600 -2222.064 -2222.064 1.4580795e-05 -5.2813813e-05 9.2950678e-05 3.6055192e-06 -2222.064 0 Loop time of 2.93257 on 1 procs for 1047 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 = -2222.03665731 -2222.06400671 -2222.06400671 Force two-norm initial, final = 10.3252 1.63893e-07 Force max component initial, final = 8.91118 8.81763e-08 Final line search alpha, max atom move = 1 8.81763e-08 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0957 | 2.0957 | 2.0957 | 0.0 | 71.46 Neigh | 0.37597 | 0.37597 | 0.37597 | 0.0 | 12.82 Comm | 0.13798 | 0.13798 | 0.13798 | 0.0 | 4.71 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.04 Other | | 0.3215 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59934 ave 59934 max 59934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59934 Ave neighs/atom = 516.672 Neighbor list builds = 200 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230600 -2221.0969 -2221.0969 5004.6285 -3186.1523 3523.2311 14676.807 -2221.0969 0 1230700 -2221.1578 -2221.1578 334.07609 185.5238 765.46309 51.241379 -2221.1578 0 1230800 -2221.1582 -2221.1582 13.926493 -14.34815 25.679479 30.44815 -2221.1582 0 1230900 -2221.1582 -2221.1582 -13.448141 -22.722554 -9.3777754 -8.2440941 -2221.1582 0 1231000 -2221.1582 -2221.1582 -0.43442748 -0.51737236 -0.55380839 -0.23210168 -2221.1582 0 1231100 -2221.1582 -2221.1582 0.15526487 0.14955361 0.21440249 0.10183851 -2221.1582 0 1231135 -2221.1582 -2221.1582 -0.0022790415 -0.00095204357 -0.0022049995 -0.0036800814 -2221.1582 0 Loop time of 1.16161 on 1 procs for 535 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 = -2221.09689518 -2221.15822979 -2221.15822979 Force two-norm initial, final = 15.2789 1.55103e-05 Force max component initial, final = 13.9246 3.64104e-06 Final line search alpha, max atom move = 1 3.64104e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8305 | 0.8305 | 0.8305 | 0.0 | 71.50 Neigh | 0.18678 | 0.18678 | 0.18678 | 0.0 | 16.08 Comm | 0.044428 | 0.044428 | 0.044428 | 0.0 | 3.82 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.06 Other | | 0.09913 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59926 ave 59926 max 59926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59926 Ave neighs/atom = 516.603 Neighbor list builds = 168 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231135 -2220.0439 -2220.0439 5877.229 -3015.9306 3450.4552 17197.162 -2220.0439 0 1231200 -2220.1227 -2220.1227 -872.83856 -1577.2471 -339.95112 -701.31746 -2220.1227 0 1231300 -2220.1245 -2220.1245 -88.754842 58.559428 -94.381621 -230.44233 -2220.1245 0 1231400 -2220.1246 -2220.1246 -10.956646 -17.86864 -0.35957935 -14.641719 -2220.1246 0 1231500 -2220.1246 -2220.1246 1.790097 -3.6001509 7.8518536 1.1185883 -2220.1246 0 1231600 -2220.1246 -2220.1246 -6.1363289 -8.7887346 -12.970349 3.3500967 -2220.1246 0 1231700 -2220.1246 -2220.1246 0.60847678 -0.023757515 0.88174839 0.96743946 -2220.1246 0 1231800 -2220.1246 -2220.1246 0.22120438 0.38632775 0.079579059 0.19770634 -2220.1246 0 1231900 -2220.1246 -2220.1246 0.003196644 0.011273301 -0.0024982442 0.00081487561 -2220.1246 0 1231959 -2220.1246 -2220.1246 -0.00026469719 -0.0012863918 -0.00041013843 0.00090243867 -2220.1246 0 Loop time of 1.92834 on 1 procs for 824 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 = -2220.04385719 -2220.1245604 -2220.1245604 Force two-norm initial, final = 17.6309 4.12369e-06 Force max component initial, final = 16.3204 1.2214e-06 Final line search alpha, max atom move = 1 1.2214e-06 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3925 | 1.3925 | 1.3925 | 0.0 | 72.21 Neigh | 0.27173 | 0.27173 | 0.27173 | 0.0 | 14.09 Comm | 0.077152 | 0.077152 | 0.077152 | 0.0 | 4.00 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.05 Other | | 0.1858 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 223 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231959 -2219.0213 -2219.0213 5802.4897 -2836.6709 3099.8298 17144.31 -2219.0213 0 1232000 -2219.0975 -2219.0975 168.02776 283.89651 52.731271 167.4555 -2219.0975 0 1232100 -2219.1008 -2219.1008 -65.627404 -90.512088 26.501467 -132.87159 -2219.1008 0 1232200 -2219.1009 -2219.1009 2.0228127 -14.172862 10.361986 9.8793143 -2219.1009 0 1232300 -2219.1009 -2219.1009 -6.925657 6.1350149 -15.489435 -11.422551 -2219.1009 0 1232400 -2219.1009 -2219.1009 -0.49078702 -3.6286548 -1.5888643 3.745158 -2219.1009 0 1232500 -2219.1009 -2219.1009 -0.41059476 -0.73814352 0.18980555 -0.6834463 -2219.1009 0 1232600 -2219.1009 -2219.1009 -0.11656434 -0.92429617 0.043343519 0.53125964 -2219.1009 0 1232700 -2219.1009 -2219.1009 -1.0844858 -1.4606226 0.12522841 -1.9180633 -2219.1009 0 1232800 -2219.1009 -2219.1009 0.0041391881 -0.0044653116 0.038972604 -0.022089728 -2219.1009 0 1232900 -2219.1009 -2219.1009 -6.3993071e-06 -6.4479221e-05 1.6439269e-05 2.884203e-05 -2219.1009 0 1233000 -2219.1009 -2219.1009 -5.6097687e-07 7.6982416e-07 -1.1556484e-06 -1.2971063e-06 -2219.1009 0 1233041 -2219.1009 -2219.1009 -3.0503419e-07 -5.2415092e-07 -1.954234e-07 -1.9552826e-07 -2219.1009 0 Loop time of 3.04552 on 1 procs for 1082 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 = -2219.02134431 -2219.10092841 -2219.10092841 Force two-norm initial, final = 17.4964 9.57378e-10 Force max component initial, final = 16.2757 4.97823e-10 Final line search alpha, max atom move = 1 4.97823e-10 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2044 | 2.2044 | 2.2044 | 0.0 | 72.38 Neigh | 0.38412 | 0.38412 | 0.38412 | 0.0 | 12.61 Comm | 0.11606 | 0.11606 | 0.11606 | 0.0 | 3.81 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.04 Other | | 0.3395 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59902 ave 59902 max 59902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59902 Ave neighs/atom = 516.397 Neighbor list builds = 239 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 : 1233041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233041 -2218.1067 -2218.1067 5371.7416 -2371.1228 2663.0163 15823.331 -2218.1067 0 1233100 -2218.172 -2218.172 -617.75589 630.08422 -486.79746 -1996.5544 -2218.172 0 1233200 -2218.1733 -2218.1733 -13.136075 69.776612 -97.677042 -11.507797 -2218.1733 0 1233300 -2218.1733 -2218.1733 -29.363569 -40.980513 -44.37602 -2.7341732 -2218.1733 0 1233400 -2218.1733 -2218.1733 -6.1905845 -21.56567 1.7854471 1.2084692 -2218.1733 0 1233500 -2218.1733 -2218.1733 -0.76921146 -1.3273383 -0.43940466 -0.54089146 -2218.1733 0 1233600 -2218.1733 -2218.1733 1.1591423 0.59476174 1.4905597 1.3921054 -2218.1733 0 1233700 -2218.1733 -2218.1733 0.11091409 -0.0025211565 -0.11193571 0.44719915 -2218.1733 0 1233800 -2218.1733 -2218.1733 0.27317045 0.87809441 0.40924246 -0.46782552 -2218.1733 0 1233900 -2218.1733 -2218.1733 0.001428184 0.0011537272 0.0018579901 0.0012728346 -2218.1733 0 1234000 -2218.1733 -2218.1733 -1.0282952e-06 -1.0095938e-06 -2.0077557e-06 -6.7536116e-08 -2218.1733 0 1234083 -2218.1733 -2218.1733 5.7818187e-08 -8.6355664e-08 9.0397607e-08 1.6941262e-07 -2218.1733 0 Loop time of 3.0623 on 1 procs for 1042 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 = -2218.10670942 -2218.17332137 -2218.17332137 Force two-norm initial, final = 16.0664 2.08071e-10 Force max component initial, final = 15.0268 1.60879e-10 Final line search alpha, max atom move = 1 1.60879e-10 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1959 | 2.1959 | 2.1959 | 0.0 | 71.71 Neigh | 0.43297 | 0.43297 | 0.43297 | 0.0 | 14.14 Comm | 0.13334 | 0.13334 | 0.13334 | 0.0 | 4.35 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.04 Other | | 0.2986 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59880 ave 59880 max 59880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59880 Ave neighs/atom = 516.207 Neighbor list builds = 237 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 : 1234083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234083 -2217.3417 -2217.3417 4522.9061 -1926.6879 2163.0803 13332.326 -2217.3417 0 1234100 -2217.3841 -2217.3841 -1143.6364 -1988.6077 -35.938751 -1406.3629 -2217.3841 0 1234200 -2217.3896 -2217.3896 103.71856 115.15351 165.97837 30.023783 -2217.3896 0 1234300 -2217.3897 -2217.3897 9.454477 19.844162 -2.8175988 11.336868 -2217.3897 0 1234400 -2217.3897 -2217.3897 -5.5751276 -9.4103228 -1.7247183 -5.5903417 -2217.3897 0 1234500 -2217.3897 -2217.3897 5.3791764 1.7208196 10.763005 3.6537046 -2217.3897 0 1234600 -2217.3897 -2217.3897 -1.218219 -1.1603192 -2.0751075 -0.41923023 -2217.3897 0 1234700 -2217.3897 -2217.3897 0.79659637 2.8465528 -0.015207934 -0.44155577 -2217.3897 0 1234800 -2217.3897 -2217.3897 0.0058815969 -0.40738457 0.6315577 -0.20652833 -2217.3897 0 1234900 -2217.3897 -2217.3897 -0.079015164 -0.083555584 -0.089426657 -0.064063249 -2217.3897 0 1234957 -2217.3897 -2217.3897 0.0018641277 0.00013509279 0.0048497557 0.00060753471 -2217.3897 0 Loop time of 1.997 on 1 procs for 874 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 = -2217.34174492 -2217.38969139 -2217.38969139 Force two-norm initial, final = 13.5194 7.48829e-06 Force max component initial, final = 12.6653 4.60824e-06 Final line search alpha, max atom move = 1 4.60824e-06 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3663 | 1.3663 | 1.3663 | 0.0 | 68.42 Neigh | 0.36022 | 0.36022 | 0.36022 | 0.0 | 18.04 Comm | 0.068326 | 0.068326 | 0.068326 | 0.0 | 3.42 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.05 Other | | 0.2009 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59860 ave 59860 max 59860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59860 Ave neighs/atom = 516.034 Neighbor list builds = 249 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234957 -2216.7438 -2216.7438 3497.0837 -1518.4527 1617.181 10392.523 -2216.7438 0 1235000 -2216.7721 -2216.7721 14.679237 166.12936 42.382463 -164.47411 -2216.7721 0 1235100 -2216.7736 -2216.7736 61.296412 -12.983027 194.40547 2.4667969 -2216.7736 0 1235200 -2216.7737 -2216.7737 1.2702693 3.3358705 4.9266026 -4.451665 -2216.7737 0 1235300 -2216.7737 -2216.7737 -11.812036 -5.792531 -9.5689349 -20.074642 -2216.7737 0 1235400 -2216.7737 -2216.7737 -0.051924715 1.0556479 -0.9606121 -0.25080995 -2216.7737 0 1235500 -2216.7737 -2216.7737 0.349759 0.37872758 0.53411907 0.13643035 -2216.7737 0 1235555 -2216.7737 -2216.7737 0.025694694 0.016336043 -0.005903609 0.066651648 -2216.7737 0 Loop time of 1.35972 on 1 procs for 598 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 = -2216.74383772 -2216.77373591 -2216.77373591 Force two-norm initial, final = 10.5358 7.78601e-05 Force max component initial, final = 9.87532 6.33337e-05 Final line search alpha, max atom move = 1 6.33337e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89973 | 0.89973 | 0.89973 | 0.0 | 66.17 Neigh | 0.29398 | 0.29398 | 0.29398 | 0.0 | 21.62 Comm | 0.05163 | 0.05163 | 0.05163 | 0.0 | 3.80 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.05 Other | | 0.1135 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59859 ave 59859 max 59859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59859 Ave neighs/atom = 516.026 Neighbor list builds = 222 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235555 -2216.3209 -2216.3209 2428.2531 -1166.4428 1128.0088 7323.1933 -2216.3209 0 1235600 -2216.3354 -2216.3354 17.217483 -22.581795 137.34101 -63.106765 -2216.3354 0 1235700 -2216.3361 -2216.3361 -33.586624 -35.380121 -23.48795 -41.8918 -2216.3361 0 1235800 -2216.3361 -2216.3361 -1.8979117 1.1081476 -4.2875185 -2.5143642 -2216.3361 0 1235900 -2216.3361 -2216.3361 -3.0831914 -4.0015852 -4.1945907 -1.0533981 -2216.3361 0 1236000 -2216.3361 -2216.3361 -0.040230804 0.94332326 -0.67263312 -0.39138256 -2216.3361 0 1236098 -2216.3361 -2216.3361 -0.10677018 -0.14580637 0.13209858 -0.30660276 -2216.3361 0 Loop time of 1.19118 on 1 procs for 543 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 = -2216.320891 -2216.33612435 -2216.33612435 Force two-norm initial, final = 7.43885 0.000390119 Force max component initial, final = 6.96031 0.000291407 Final line search alpha, max atom move = 1 0.000291407 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83244 | 0.83244 | 0.83244 | 0.0 | 69.88 Neigh | 0.19005 | 0.19005 | 0.19005 | 0.0 | 15.95 Comm | 0.043947 | 0.043947 | 0.043947 | 0.0 | 3.69 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.06 Other | | 0.124 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59815 ave 59815 max 59815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59815 Ave neighs/atom = 515.647 Neighbor list builds = 161 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 : 1236098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236098 -2216.0762 -2216.0762 1410.134 -673.74921 630.51718 4273.6341 -2216.0762 0 1236100 -2216.0766 -2216.0766 157.05591 759.23873 473.14591 -761.21691 -2216.0766 0 1236200 -2216.0815 -2216.0815 -157.0303 -221.66804 -170.44702 -78.975842 -2216.0815 0 1236300 -2216.0815 -2216.0815 27.65602 -9.5759251 28.915886 63.6281 -2216.0815 0 1236400 -2216.0815 -2216.0815 -17.351004 -14.317523 -36.506002 -1.2294866 -2216.0815 0 1236500 -2216.0815 -2216.0815 -0.15625954 -0.13430416 -0.23404822 -0.10042622 -2216.0815 0 1236600 -2216.0815 -2216.0815 0.00055428874 0.000337342 0.0022756371 -0.00095011286 -2216.0815 0 1236700 -2216.0815 -2216.0815 6.5346555e-05 -1.9824721e-05 0.00010799859 0.00010786579 -2216.0815 0 1236800 -2216.0815 -2216.0815 1.6945352e-06 3.173964e-06 -6.7394749e-07 2.5835891e-06 -2216.0815 0 1236844 -2216.0815 -2216.0815 -1.2344822e-07 -1.7505489e-07 -3.4748775e-08 -1.6054099e-07 -2216.0815 0 Loop time of 1.81681 on 1 procs for 746 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 = -2216.07622772 -2216.08154929 -2216.08154929 Force two-norm initial, final = 4.33849 2.88117e-10 Force max component initial, final = 4.06252 1.66425e-10 Final line search alpha, max atom move = 1 1.66425e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3778 | 1.3778 | 1.3778 | 0.0 | 75.84 Neigh | 0.17106 | 0.17106 | 0.17106 | 0.0 | 9.42 Comm | 0.059596 | 0.059596 | 0.059596 | 0.0 | 3.28 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.05 Other | | 0.2073 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59785 ave 59785 max 59785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59785 Ave neighs/atom = 515.388 Neighbor list builds = 152 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236844 -2216.0103 -2216.0103 402.70852 -192.82308 175.32412 1225.6245 -2216.0103 0 1236900 -2216.0109 -2216.0109 56.344051 150.88397 -10.094387 28.242574 -2216.0109 0 1237000 -2216.0109 -2216.0109 3.7222967 -17.432159 45.784953 -17.185904 -2216.0109 0 1237100 -2216.0109 -2216.0109 -1.9799786 -6.6733712 0.51654607 0.21688928 -2216.0109 0 1237200 -2216.0109 -2216.0109 1.7333662 -3.1041896 3.9816313 4.3226569 -2216.0109 0 1237290 -2216.0109 -2216.0109 0.31628897 -0.18878979 0.12330865 1.0143481 -2216.0109 0 Loop time of 1.07089 on 1 procs for 446 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 = -2216.01027573 -2216.01089724 -2216.01089724 Force two-norm initial, final = 1.26303 0.00113563 Force max component initial, final = 1.16519 0.000964328 Final line search alpha, max atom move = 1 0.000964328 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71297 | 0.71297 | 0.71297 | 0.0 | 66.58 Neigh | 0.21303 | 0.21303 | 0.21303 | 0.0 | 19.89 Comm | 0.036805 | 0.036805 | 0.036805 | 0.0 | 3.44 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.05 Other | | 0.1075 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 163 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237290 -2216.1224 -2216.1224 -608.92206 354.33733 -278.05567 -1903.0479 -2216.1224 0 1237300 -2216.1233 -2216.1233 -857.28566 -1022.442 -1472.7313 -76.683711 -2216.1233 0 1237400 -2216.1235 -2216.1235 -8.1901489 -31.151778 -25.26509 31.846422 -2216.1235 0 1237500 -2216.1236 -2216.1236 1.1911408 -12.193611 7.4147515 8.352282 -2216.1236 0 1237600 -2216.1236 -2216.1236 -2.0700452 -2.6317389 -0.6951603 -2.8832363 -2216.1236 0 1237700 -2216.1236 -2216.1236 0.15667524 0.23519866 0.096437335 0.13838972 -2216.1236 0 1237800 -2216.1236 -2216.1236 0.025966785 0.030692327 0.0022619796 0.044946048 -2216.1236 0 1237842 -2216.1236 -2216.1236 -0.079644069 -0.058437251 -0.13461669 -0.04587827 -2216.1236 0 Loop time of 1.26908 on 1 procs for 552 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 = -2216.1224035 -2216.12356225 -2216.12356225 Force two-norm initial, final = 1.94255 0.00014937 Force max component initial, final = 1.80926 0.000127977 Final line search alpha, max atom move = 1 0.000127977 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92128 | 0.92128 | 0.92128 | 0.0 | 72.59 Neigh | 0.19791 | 0.19791 | 0.19791 | 0.0 | 15.59 Comm | 0.053234 | 0.053234 | 0.053234 | 0.0 | 4.19 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.05 Other | | 0.09589 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59745 ave 59745 max 59745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59745 Ave neighs/atom = 515.043 Neighbor list builds = 130 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237842 -2216.4128 -2216.4128 -1543.5965 738.77375 -693.20222 -4676.361 -2216.4128 0 1237900 -2216.4193 -2216.4193 -390.80185 601.34338 -1092.966 -680.7829 -2216.4193 0 1238000 -2216.4195 -2216.4195 5.4373932 -36.775934 13.233564 39.85455 -2216.4195 0 1238100 -2216.4195 -2216.4195 -1.8796015 -4.1874131 -2.4459431 0.99455177 -2216.4195 0 1238200 -2216.4195 -2216.4195 0.37172623 0.31596766 0.50248284 0.2967282 -2216.4195 0 1238300 -2216.4195 -2216.4195 0.018598702 -0.076332507 0.15474371 -0.022615096 -2216.4195 0 1238382 -2216.4195 -2216.4195 0.010038671 0.11373416 0.11497125 -0.1985894 -2216.4195 0 Loop time of 1.33228 on 1 procs for 540 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 = -2216.41276023 -2216.41952184 -2216.41952184 Force two-norm initial, final = 4.74742 0.000246206 Force max component initial, final = 4.4457 0.000188795 Final line search alpha, max atom move = 1 0.000188795 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92379 | 0.92379 | 0.92379 | 0.0 | 69.34 Neigh | 0.25715 | 0.25715 | 0.25715 | 0.0 | 19.30 Comm | 0.042158 | 0.042158 | 0.042158 | 0.0 | 3.16 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.05 Other | | 0.1084 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 146 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238382 -2216.8805 -2216.8805 -2455.2055 1153.5643 -1102.2781 -7416.9026 -2216.8805 0 1238400 -2216.8954 -2216.8954 -674.65817 -1083.5006 -299.27388 -641.20006 -2216.8954 0 1238500 -2216.8974 -2216.8974 11.265257 -115.31056 79.706425 69.399902 -2216.8974 0 1238600 -2216.8975 -2216.8975 -4.353469 -11.206579 -1.9405661 0.086738513 -2216.8975 0 1238700 -2216.8975 -2216.8975 -1.9241095 -11.304635 4.627048 0.90525863 -2216.8975 0 1238800 -2216.8975 -2216.8975 0.25371502 -0.048302207 0.26886366 0.5405836 -2216.8975 0 1238900 -2216.8975 -2216.8975 0.088148554 0.089137407 0.0047304242 0.17057783 -2216.8975 0 1239000 -2216.8975 -2216.8975 0.0053103886 0.025978896 -0.0041784361 -0.0058692942 -2216.8975 0 1239100 -2216.8975 -2216.8975 -5.0100304e-07 0.00020937258 0.00016737359 -0.00037824917 -2216.8975 0 1239147 -2216.8975 -2216.8975 3.4641722e-06 -0.00028550953 0.00011204754 0.0001838545 -2216.8975 0 Loop time of 1.85002 on 1 procs for 765 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 = -2216.8805102 -2216.89748385 -2216.89748385 Force two-norm initial, final = 7.52375 3.41881e-07 Force max component initial, final = 7.05029 2.71343e-07 Final line search alpha, max atom move = 1 2.71343e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3493 | 1.3493 | 1.3493 | 0.0 | 72.93 Neigh | 0.251 | 0.251 | 0.251 | 0.0 | 13.57 Comm | 0.053751 | 0.053751 | 0.053751 | 0.0 | 2.91 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.05 Other | | 0.1949 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 148 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239147 -2217.5206 -2217.5206 -3396.7604 1466.0452 -1530.3668 -10125.959 -2217.5206 0 1239200 -2217.5507 -2217.5507 81.378569 -575.73341 1083.8106 -263.94145 -2217.5507 0 1239300 -2217.5519 -2217.5519 66.681482 153.43076 117.11053 -70.496846 -2217.5519 0 1239400 -2217.5519 -2217.5519 -4.534383 -4.6058148 -6.7382944 -2.2590396 -2217.5519 0 1239500 -2217.5519 -2217.5519 -12.353678 1.8759308 -26.369543 -12.567422 -2217.5519 0 1239600 -2217.5519 -2217.5519 -0.73097053 -1.1485889 -1.6059743 0.56165165 -2217.5519 0 1239700 -2217.5519 -2217.5519 -0.10437281 0.0088268493 -0.063779128 -0.25816614 -2217.5519 0 1239800 -2217.5519 -2217.5519 -0.31418611 0.40145167 -0.75216377 -0.59184624 -2217.5519 0 1239813 -2217.5519 -2217.5519 0.092308772 -0.26911522 0.28817319 0.25786835 -2217.5519 0 Loop time of 1.80561 on 1 procs for 666 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 = -2217.52056233 -2217.5519469 -2217.5519469 Force two-norm initial, final = 10.2482 0.000527631 Force max component initial, final = 9.62379 0.000273824 Final line search alpha, max atom move = 1 0.000273824 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2176 | 1.2176 | 1.2176 | 0.0 | 67.43 Neigh | 0.40776 | 0.40776 | 0.40776 | 0.0 | 22.58 Comm | 0.051764 | 0.051764 | 0.051764 | 0.0 | 2.87 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.04 Other | | 0.1276 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59737 ave 59737 max 59737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59737 Ave neighs/atom = 514.974 Neighbor list builds = 224 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239813 -2218.3225 -2218.3225 -4154.2631 1820.064 -1923.4825 -12359.371 -2218.3225 0 1239900 -2218.3699 -2218.3699 155.50367 205.38826 146.24667 114.87608 -2218.3699 0 1240000 -2218.3703 -2218.3703 1.1980238 45.256985 -45.419259 3.7563461 -2218.3703 0 1240100 -2218.3703 -2218.3703 21.508761 31.022628 3.5885699 29.915083 -2218.3703 0 1240200 -2218.3704 -2218.3704 -2.905365 3.6579542 -1.2450337 -11.129015 -2218.3704 0 1240300 -2218.3704 -2218.3704 -1.4163283 -0.11676756 -0.75297716 -3.3792402 -2218.3704 0 1240400 -2218.3704 -2218.3704 -0.13982976 -0.3712589 0.027513978 -0.075744348 -2218.3704 0 1240500 -2218.3704 -2218.3704 -0.027681894 -0.0059438863 -0.022582453 -0.054519341 -2218.3704 0 1240600 -2218.3704 -2218.3704 -1.8739193e-05 -6.1127505e-06 -4.4750516e-05 -5.3543131e-06 -2218.3704 0 1240691 -2218.3704 -2218.3704 1.2886395e-06 3.6455895e-05 -3.0878827e-05 -1.7111494e-06 -2218.3704 0 Loop time of 2.41307 on 1 procs for 878 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 = -2218.32254145 -2218.37035134 -2218.37035134 Force two-norm initial, final = 12.5251 4.55313e-08 Force max component initial, final = 11.7437 3.46277e-08 Final line search alpha, max atom move = 1 3.46277e-08 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6434 | 1.6434 | 1.6434 | 0.0 | 68.11 Neigh | 0.50821 | 0.50821 | 0.50821 | 0.0 | 21.06 Comm | 0.089688 | 0.089688 | 0.089688 | 0.0 | 3.72 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.04 Other | | 0.1706 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59759 ave 59759 max 59759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59759 Ave neighs/atom = 515.164 Neighbor list builds = 228 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240691 -2219.2613 -2219.2613 -4848.4169 2144.7753 -2393.8722 -14296.154 -2219.2613 0 1240700 -2219.3083 -2219.3083 -7428.5377 -3606.2071 -6021.0194 -12658.387 -2219.3083 0 1240800 -2219.3252 -2219.3252 -228.05037 -125.10426 -368.0054 -191.04144 -2219.3252 0 1240900 -2219.3254 -2219.3254 1.1924413 2.6041417 2.1864115 -1.2132292 -2219.3254 0 1241000 -2219.3254 -2219.3254 -5.0468753 -2.4686052 -10.808428 -1.863593 -2219.3254 0 1241100 -2219.3254 -2219.3254 -11.206308 -43.646064 2.3375003 7.6896404 -2219.3254 0 1241200 -2219.3254 -2219.3254 0.097176833 0.10040329 -0.077135747 0.26826296 -2219.3254 0 1241300 -2219.3254 -2219.3254 0.25863552 1.1342848 -0.51040535 0.15202713 -2219.3254 0 1241316 -2219.3254 -2219.3254 0.20965516 0.37395715 0.11669224 0.13831609 -2219.3254 0 Loop time of 1.67117 on 1 procs for 625 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.2613003 -2219.32537182 -2219.32537182 Force two-norm initial, final = 14.5075 0.000465203 Force max component initial, final = 13.5801 0.000355077 Final line search alpha, max atom move = 1 0.000355077 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0482 | 1.0482 | 1.0482 | 0.0 | 62.72 Neigh | 0.35364 | 0.35364 | 0.35364 | 0.0 | 21.16 Comm | 0.086678 | 0.086678 | 0.086678 | 0.0 | 5.19 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.04 Other | | 0.1818 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59766 ave 59766 max 59766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59766 Ave neighs/atom = 515.224 Neighbor list builds = 254 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241316 -2220.2881 -2220.2881 -5112.2569 2481.0796 -2730.5179 -15087.332 -2220.2881 0 1241400 -2220.3597 -2220.3597 -300.08138 -395.16299 -1.1722137 -503.90895 -2220.3597 0 1241500 -2220.3619 -2220.3619 68.059484 1.2303077 28.304227 174.64392 -2220.3619 0 1241600 -2220.3619 -2220.3619 5.8352452 26.225581 -6.8834072 -1.8364382 -2220.3619 0 1241700 -2220.3619 -2220.3619 -8.6613132 2.2932901 -11.220784 -17.056446 -2220.3619 0 1241800 -2220.3619 -2220.3619 1.8913135 -0.010994903 4.3480864 1.3368491 -2220.3619 0 1241900 -2220.3619 -2220.3619 0.062951368 0.059559345 0.41712895 -0.28783419 -2220.3619 0 1242000 -2220.3619 -2220.3619 0.0092584883 0.0095507301 0.027077711 -0.008852976 -2220.3619 0 1242100 -2220.3619 -2220.3619 1.6596604e-05 0.00015328742 0.00013914629 -0.0002426439 -2220.3619 0 1242187 -2220.3619 -2220.3619 -2.2978788e-07 -2.7766238e-07 -2.7667884e-06 2.3550871e-06 -2220.3619 0 Loop time of 2.28929 on 1 procs for 871 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 = -2220.28811022 -2220.361885 -2220.361885 Force two-norm initial, final = 15.3889 5.48884e-09 Force max component initial, final = 14.3269 2.62662e-09 Final line search alpha, max atom move = 1 2.62662e-09 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6341 | 1.6341 | 1.6341 | 0.0 | 71.38 Neigh | 0.36504 | 0.36504 | 0.36504 | 0.0 | 15.95 Comm | 0.082742 | 0.082742 | 0.082742 | 0.0 | 3.61 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.04 Other | | 0.2063 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 254 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242187 -2221.313 -2221.313 -5036.4251 2681.8565 -3002.8608 -14788.271 -2221.313 0 1242200 -2221.3712 -2221.3712 -817.06442 275.54371 -521.10256 -2205.6344 -2221.3712 0 1242300 -2221.3836 -2221.3836 -685.01801 290.99234 -1667.4963 -678.55008 -2221.3836 0 1242400 -2221.3842 -2221.3842 -173.0909 -406.33084 81.688398 -194.63026 -2221.3842 0 1242500 -2221.3843 -2221.3843 1.2951311 6.3564802 -3.4794828 1.008396 -2221.3843 0 1242600 -2221.3843 -2221.3843 0.73355227 3.4940111 -4.6566283 3.363274 -2221.3843 0 1242700 -2221.3843 -2221.3843 -0.93620068 -2.8496889 -0.12808732 0.16917423 -2221.3843 0 1242800 -2221.3843 -2221.3843 -0.45075149 -0.57481267 -0.73765184 -0.039789949 -2221.3843 0 1242900 -2221.3843 -2221.3843 0.15179521 -0.041048692 0.35552347 0.14091084 -2221.3843 0 1243000 -2221.3843 -2221.3843 0.021900463 0.045021738 0.21676469 -0.19608504 -2221.3843 0 1243100 -2221.3843 -2221.3843 0.042151732 0.053082702 -0.0026568855 0.076029378 -2221.3843 0 1243200 -2221.3843 -2221.3843 0.036012801 -0.0034166469 0.064070164 0.047384884 -2221.3843 0 1243267 -2221.3843 -2221.3843 0.0038264921 0.0050028372 0.0023795608 0.0040970783 -2221.3843 0 Loop time of 2.71207 on 1 procs for 1080 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 = -2221.31297556 -2221.38427537 -2221.38427537 Force two-norm initial, final = 15.1772 8.94899e-06 Force max component initial, final = 14.0381 4.74673e-06 Final line search alpha, max atom move = 1 4.74673e-06 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9312 | 1.9312 | 1.9312 | 0.0 | 71.21 Neigh | 0.45195 | 0.45195 | 0.45195 | 0.0 | 16.66 Comm | 0.12744 | 0.12744 | 0.12744 | 0.0 | 4.70 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.04 Other | | 0.2001 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 252 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243267 -2222.1918 -2222.1918 -4198.6755 2830.4262 -3086.0922 -12340.36 -2222.1918 0 1243300 -2222.2391 -2222.2391 -180.03468 -1312.6751 -1003.7448 1776.3158 -2222.2391 0 1243400 -2222.2424 -2222.2424 -17.324312 -160.45516 122.82229 -14.340066 -2222.2424 0 1243500 -2222.2426 -2222.2426 -15.36322 -41.569688 7.8123956 -12.332369 -2222.2426 0 1243600 -2222.2427 -2222.2427 -1.8517324 -2.1532887 -6.7509087 3.3490001 -2222.2427 0 1243700 -2222.2427 -2222.2427 -0.1915299 -2.4869767 0.76985881 1.1425282 -2222.2427 0 1243800 -2222.2427 -2222.2427 0.20191427 -0.050565809 0.69870662 -0.042398015 -2222.2427 0 1243900 -2222.2427 -2222.2427 0.16348953 0.19351965 0.20826955 0.088679398 -2222.2427 0 1244000 -2222.2427 -2222.2427 -0.21701708 -0.26309217 -0.1442458 -0.24371327 -2222.2427 0 1244059 -2222.2427 -2222.2427 0.039687293 0.043627461 0.044421917 0.031012502 -2222.2427 0 Loop time of 2.0093 on 1 procs for 792 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 = -2222.19180102 -2222.24265528 -2222.24265528 Force two-norm initial, final = 12.9002 9.06839e-05 Force max component initial, final = 11.7105 4.21481e-05 Final line search alpha, max atom move = 1 4.21481e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5382 | 1.5382 | 1.5382 | 0.0 | 76.55 Neigh | 0.17764 | 0.17764 | 0.17764 | 0.0 | 8.84 Comm | 0.083967 | 0.083967 | 0.083967 | 0.0 | 4.18 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.04 Other | | 0.2085 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 177 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244059 -2222.7299 -2222.7299 -2530.4642 2832.389 -2897.5183 -7526.2634 -2222.7299 0 1244100 -2222.7483 -2222.7483 97.473557 -315.43186 218.32906 389.52347 -2222.7483 0 1244200 -2222.7494 -2222.7494 12.407759 -19.317261 -2.4070556 58.947594 -2222.7494 0 1244300 -2222.7495 -2222.7495 -24.423994 32.054412 -51.7247 -53.601693 -2222.7495 0 1244400 -2222.7495 -2222.7495 -0.37601235 2.7798091 -2.7848827 -1.1229635 -2222.7495 0 1244500 -2222.7495 -2222.7495 0.016947603 -2.6462078 1.2517533 1.4452974 -2222.7495 0 1244545 -2222.7495 -2222.7495 0.088764951 0.10314824 0.13209526 0.031051354 -2222.7495 0 Loop time of 1.60983 on 1 procs for 486 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 = -2222.72992128 -2222.74948707 -2222.74948707 Force two-norm initial, final = 8.42568 0.000243279 Force max component initial, final = 7.14021 0.000125315 Final line search alpha, max atom move = 1 0.000125315 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0678 | 1.0678 | 1.0678 | 0.0 | 66.33 Neigh | 0.36482 | 0.36482 | 0.36482 | 0.0 | 22.66 Comm | 0.044003 | 0.044003 | 0.044003 | 0.0 | 2.73 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.03 Other | | 0.1325 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 242 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244545 -2222.735 -2222.735 135.09858 2710.137 -2388.5286 83.687382 -2222.735 0 1244600 -2222.7369 -2222.7369 73.89019 102.42289 -23.96519 143.21287 -2222.7369 0 1244700 -2222.737 -2222.737 -10.107689 27.444167 -61.418816 3.6515824 -2222.737 0 1244800 -2222.7371 -2222.7371 -0.13995637 -1.4807552 -2.3395428 3.4004288 -2222.7371 0 1244900 -2222.7371 -2222.7371 -1.4881045 -1.6986211 -1.3586652 -1.4070271 -2222.7371 0 1244979 -2222.7371 -2222.7371 -0.29483986 -0.32229801 -0.25569149 -0.30653007 -2222.7371 0 Loop time of 1.31498 on 1 procs for 434 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 = -2222.73500874 -2222.73708485 -2222.73708485 Force two-norm initial, final = 3.50343 0.000511003 Force max component initial, final = 2.57073 0.000305688 Final line search alpha, max atom move = 1 0.000305688 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93199 | 0.93199 | 0.93199 | 0.0 | 70.87 Neigh | 0.20033 | 0.20033 | 0.20033 | 0.0 | 15.23 Comm | 0.06414 | 0.06414 | 0.06414 | 0.0 | 4.88 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.04 Other | | 0.1179 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 128 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244979 -2222.1223 -2222.1223 3189.6662 2192.0842 -1620.0355 8996.9499 -2222.1223 0 1245000 -2222.1449 -2222.1449 -285.87028 706.06739 -1391.9098 -171.76841 -2222.1449 0 1245100 -2222.1479 -2222.1479 -64.297006 -63.786611 53.624813 -182.72922 -2222.1479 0 1245200 -2222.148 -2222.148 6.5402193 15.882585 -18.856407 22.59448 -2222.148 0 1245300 -2222.1481 -2222.1481 -3.4286887 -12.937226 3.1006371 -0.44947741 -2222.1481 0 1245400 -2222.1481 -2222.1481 -4.6652615 -5.8964708 -4.2575721 -3.8417415 -2222.1481 0 1245500 -2222.1481 -2222.1481 -0.14529831 -0.24151136 1.2229014 -1.417285 -2222.1481 0 1245600 -2222.1481 -2222.1481 -0.04350865 0.12048513 -0.34921026 0.098199179 -2222.1481 0 1245633 -2222.1481 -2222.1481 -0.04957415 0.049855304 -0.12980404 -0.068773709 -2222.1481 0 Loop time of 2.43512 on 1 procs for 654 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 = -2222.12229957 -2222.1480654 -2222.1480654 Force two-norm initial, final = 9.34969 0.000182833 Force max component initial, final = 8.5342 0.000123157 Final line search alpha, max atom move = 1 0.000123157 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5635 | 1.5635 | 1.5635 | 0.0 | 64.21 Neigh | 0.49843 | 0.49843 | 0.49843 | 0.0 | 20.47 Comm | 0.10117 | 0.10117 | 0.10117 | 0.0 | 4.15 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.03 Other | | 0.2709 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 256 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245633 -2220.99 -2220.99 6048.5647 1481.0889 -749.13401 17413.739 -2220.99 0 1245700 -2221.0736 -2221.0736 62.578133 22.641322 -224.17085 389.26393 -2221.0736 0 1245800 -2221.0751 -2221.0751 28.785604 57.412047 -41.297177 70.241944 -2221.0751 0 1245900 -2221.0751 -2221.0751 1.4776268 2.2539729 -0.37132603 2.5502335 -2221.0751 0 1246000 -2221.0752 -2221.0752 -1.9733936 -4.223768 3.9165111 -5.612924 -2221.0752 0 1246100 -2221.0752 -2221.0752 -0.28720799 0.090788328 -0.81480703 -0.13760526 -2221.0752 0 1246200 -2221.0752 -2221.0752 -0.09197678 -0.13282792 -0.025000624 -0.1181018 -2221.0752 0 1246299 -2221.0752 -2221.0752 0.031972688 0.10324997 0.06582147 -0.073153379 -2221.0752 0 Loop time of 1.68901 on 1 procs for 666 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 = -2220.98996002 -2221.07515904 -2221.07515904 Force two-norm initial, final = 17.395 0.000138164 Force max component initial, final = 16.521 9.79962e-05 Final line search alpha, max atom move = 1 9.79962e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2066 | 1.2066 | 1.2066 | 0.0 | 71.44 Neigh | 0.22002 | 0.22002 | 0.22002 | 0.0 | 13.03 Comm | 0.051699 | 0.051699 | 0.051699 | 0.0 | 3.06 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.05 Other | | 0.2098 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59764 ave 59764 max 59764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59764 Ave neighs/atom = 515.207 Neighbor list builds = 186 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246299 -2219.5619 -2219.5619 7892.9232 553.67047 26.634359 23098.465 -2219.5619 0 1246300 -2219.5694 -2219.5694 -5160.6015 -5913.1466 -5919.5984 -3649.0595 -2219.5694 0 1246400 -2219.7042 -2219.7042 32.47985 86.695332 86.379275 -75.635058 -2219.7042 0 1246500 -2219.705 -2219.705 16.891119 -17.765886 11.689617 56.749626 -2219.705 0 1246600 -2219.705 -2219.705 7.4517532 -3.1146963 15.668614 9.801342 -2219.705 0 1246700 -2219.705 -2219.705 -2.2159302 -2.3316125 -2.2548366 -2.0613416 -2219.705 0 1246800 -2219.705 -2219.705 -0.92358676 -0.52238098 -1.3213682 -0.92701112 -2219.705 0 1246900 -2219.705 -2219.705 -0.29272054 -0.1817879 -0.61443271 -0.081941012 -2219.705 0 1247000 -2219.705 -2219.705 -0.11701384 -0.065890227 -0.19157992 -0.093571366 -2219.705 0 1247100 -2219.705 -2219.705 -0.00014685196 -0.00067209168 -0.0016538383 0.0018853741 -2219.705 0 1247142 -2219.705 -2219.705 -0.00036782465 -0.0022876018 0.0012319798 -4.7851887e-05 -2219.705 0 Loop time of 2.6826 on 1 procs for 843 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 = -2219.56189739 -2219.70497596 -2219.70497596 Force two-norm initial, final = 22.9736 2.54032e-06 Force max component initial, final = 21.9217 2.17228e-06 Final line search alpha, max atom move = 1 2.17228e-06 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0628 | 2.0628 | 2.0628 | 0.0 | 76.90 Neigh | 0.33541 | 0.33541 | 0.33541 | 0.0 | 12.50 Comm | 0.075192 | 0.075192 | 0.075192 | 0.0 | 2.80 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.04 Other | | 0.208 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 Neighbor list builds = 210 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247142 -2218.0543 -2218.0543 8657.5843 -285.51721 455.68477 25802.585 -2218.0543 0 1247200 -2218.2212 -2218.2212 -294.60012 -442.05955 -440.0906 -1.6502197 -2218.2212 0 1247300 -2218.2267 -2218.2267 -45.67501 -24.902331 26.550776 -138.67347 -2218.2267 0 1247400 -2218.2267 -2218.2267 3.7321148 5.7665196 2.7596627 2.6701621 -2218.2267 0 1247500 -2218.2267 -2218.2267 -1.1907483 -0.20756513 -1.3236676 -2.0410123 -2218.2267 0 1247600 -2218.2267 -2218.2267 -0.61445895 -1.6867949 -0.19481704 0.038235065 -2218.2267 0 1247700 -2218.2267 -2218.2267 0.84525931 -0.531952 -0.068252722 3.1359827 -2218.2267 0 1247800 -2218.2267 -2218.2267 0.0496773 0.54018858 0.15515174 -0.54630843 -2218.2267 0 1247900 -2218.2267 -2218.2267 -0.27161526 -0.33896265 -0.20399002 -0.27189309 -2218.2267 0 1247912 -2218.2267 -2218.2267 -0.28627863 -0.081762262 -0.43971837 -0.33735527 -2218.2267 0 Loop time of 2.03174 on 1 procs for 770 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 = -2218.05427486 -2218.2267412 -2218.2267412 Force two-norm initial, final = 25.6425 0.000533145 Force max component initial, final = 24.499 0.000417691 Final line search alpha, max atom move = 1 0.000417691 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4118 | 1.4118 | 1.4118 | 0.0 | 69.49 Neigh | 0.33214 | 0.33214 | 0.33214 | 0.0 | 16.35 Comm | 0.10356 | 0.10356 | 0.10356 | 0.0 | 5.10 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.04 Other | | 0.1831 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 237 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247912 -2216.6082 -2216.6082 8628.2417 -857.57975 714.66659 26027.638 -2216.6082 0 1248000 -2216.7779 -2216.7779 -368.27969 -525.34059 -560.5427 -18.955768 -2216.7779 0 1248100 -2216.7792 -2216.7792 19.26513 24.385684 3.3681042 30.041601 -2216.7792 0 1248200 -2216.7792 -2216.7792 11.987788 21.433329 17.955449 -3.4254136 -2216.7792 0 1248300 -2216.7792 -2216.7792 0.64934179 -4.3087263 6.0048489 0.25190275 -2216.7792 0 1248400 -2216.7792 -2216.7792 -2.536315 -1.3820335 3.1493583 -9.3762698 -2216.7792 0 1248500 -2216.7792 -2216.7792 0.16820241 0.084253176 0.16017932 0.26017474 -2216.7792 0 1248600 -2216.7792 -2216.7792 -0.041855586 -0.010309635 -0.020227587 -0.095029535 -2216.7792 0 1248700 -2216.7792 -2216.7792 -0.00036530608 -0.00041622755 -0.00040519627 -0.00027449442 -2216.7792 0 1248734 -2216.7792 -2216.7792 -1.9625689e-05 5.0757121e-06 0.00019374114 -0.00025769392 -2216.7792 0 Loop time of 2.08478 on 1 procs for 822 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 = -2216.60823644 -2216.77918318 -2216.77918318 Force two-norm initial, final = 25.8593 3.07578e-07 Force max component initial, final = 24.7251 2.44786e-07 Final line search alpha, max atom move = 1 2.44786e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5214 | 1.5214 | 1.5214 | 0.0 | 72.98 Neigh | 0.30644 | 0.30644 | 0.30644 | 0.0 | 14.70 Comm | 0.058732 | 0.058732 | 0.058732 | 0.0 | 2.82 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.012522 | 0.012522 | 0.012522 | 0.0 | 0.60 Other | | 0.1855 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59769 ave 59769 max 59769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59769 Ave neighs/atom = 515.25 Neighbor list builds = 229 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248734 -2215.2974 -2215.2974 8015.0429 -1227.2567 795.95556 24476.43 -2215.2974 0 1248800 -2215.4446 -2215.4446 -163.35414 -275.70072 172.23103 -386.59272 -2215.4446 0 1248900 -2215.4468 -2215.4468 -545.19341 -282.18981 -436.82944 -916.56097 -2215.4468 0 1249000 -2215.4471 -2215.4471 -17.105997 -12.612996 -9.213922 -29.491072 -2215.4471 0 1249100 -2215.4472 -2215.4472 -22.376053 -22.359747 -49.749823 4.9814109 -2215.4472 0 1249200 -2215.4472 -2215.4472 -3.3215811 -3.1665949 -3.7796723 -3.0184761 -2215.4472 0 1249300 -2215.4472 -2215.4472 -0.05725938 -0.12519839 0.19522748 -0.24180723 -2215.4472 0 1249368 -2215.4472 -2215.4472 -0.11827531 -0.18257277 -0.10287382 -0.069379339 -2215.4472 0 Loop time of 2.67398 on 1 procs for 634 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.29736052 -2215.44716835 -2215.44716835 Force two-norm initial, final = 24.3199 0.000226541 Force max component initial, final = 23.2636 0.000173628 Final line search alpha, max atom move = 1 0.000173628 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6739 | 1.6739 | 1.6739 | 0.0 | 62.60 Neigh | 0.60914 | 0.60914 | 0.60914 | 0.0 | 22.78 Comm | 0.1135 | 0.1135 | 0.1135 | 0.0 | 4.24 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.03 Other | | 0.2766 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59777 ave 59777 max 59777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59777 Ave neighs/atom = 515.319 Neighbor list builds = 281 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249368 -2215.941 -2215.941 -2771.3911 -603.18065 684.5861 -8395.5787 -2215.941 0 1249400 -2215.9601 -2215.9601 -249.78293 -722.61846 -36.733986 10.003671 -2215.9601 0 1249500 -2215.9617 -2215.9617 -2.6883357 6.6497765 -43.432554 28.71777 -2215.9617 0 1249600 -2215.9618 -2215.9618 -16.16394 -2.6629479 -13.897768 -31.931103 -2215.9618 0 1249700 -2215.9618 -2215.9618 2.7287572 -0.19307263 3.3139529 5.0653913 -2215.9618 0 1249800 -2215.9618 -2215.9618 0.10116775 -1.2432728 3.0491699 -1.5023938 -2215.9618 0 1249900 -2215.9618 -2215.9618 0.064051636 -0.18640343 0.41950572 -0.040947381 -2215.9618 0 1250000 -2215.9618 -2215.9618 -0.22421042 0.066165923 -0.54961258 -0.18918461 -2215.9618 0 1250100 -2215.9618 -2215.9618 -0.11745503 -0.16330462 -0.12708159 -0.061978886 -2215.9618 0 1250200 -2215.9618 -2215.9618 0.10186905 0.0062896543 0.19358171 0.10573579 -2215.9618 0 1250300 -2215.9618 -2215.9618 -2.2074091e-06 -0.0019636094 0.0017007557 0.00025623147 -2215.9618 0 1250394 -2215.9618 -2215.9618 3.2901417e-07 5.4965917e-05 -4.3245662e-05 -1.0733212e-05 -2215.9618 0 Loop time of 2.19228 on 1 procs for 1026 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.94100514 -2215.9617602 -2215.9617602 Force two-norm initial, final = 8.36475 7.0069e-08 Force max component initial, final = 7.98355 5.22586e-08 Final line search alpha, max atom move = 1 5.22586e-08 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6438 | 1.6438 | 1.6438 | 0.0 | 74.98 Neigh | 0.2735 | 0.2735 | 0.2735 | 0.0 | 12.48 Comm | 0.084431 | 0.084431 | 0.084431 | 0.0 | 3.85 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.05 Other | | 0.1892 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59789 ave 59789 max 59789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59789 Ave neighs/atom = 515.422 Neighbor list builds = 208 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250394 -2214.6722 -2214.6722 7002.9924 -1591.434 960.04765 21640.364 -2214.6722 0 1250400 -2214.7509 -2214.7509 -729.31608 -580.98411 415.5746 -2022.5387 -2214.7509 0 1250500 -2214.7897 -2214.7897 49.354937 -3.7326666 29.004471 122.79301 -2214.7897 0 1250600 -2214.79 -2214.79 -3.6415358 -0.10672532 12.255203 -23.073085 -2214.79 0 1250700 -2214.79 -2214.79 -15.16716 -37.685853 13.040335 -20.855963 -2214.79 0 1250800 -2214.79 -2214.79 -6.2640831 -7.80626 -1.9873304 -8.9986589 -2214.79 0 1250900 -2214.79 -2214.79 -0.035143147 0.29455173 0.056563466 -0.45654463 -2214.79 0 1250924 -2214.79 -2214.79 -0.0061579724 -0.051142688 -0.13340311 0.16607188 -2214.79 0 Loop time of 1.52269 on 1 procs for 530 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 = -2214.67224509 -2214.78997427 -2214.78997427 Force two-norm initial, final = 21.5308 0.000221118 Force max component initial, final = 20.5742 0.000157887 Final line search alpha, max atom move = 1 0.000157887 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0682 | 1.0682 | 1.0682 | 0.0 | 70.16 Neigh | 0.25528 | 0.25528 | 0.25528 | 0.0 | 16.77 Comm | 0.058175 | 0.058175 | 0.058175 | 0.0 | 3.82 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.04 Other | | 0.1402 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59760 ave 59760 max 59760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59760 Ave neighs/atom = 515.172 Neighbor list builds = 180 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250924 -2213.7005 -2213.7005 5982.2583 -1547.9261 853.36279 18641.338 -2213.7005 0 1251000 -2213.7875 -2213.7875 330.78594 841.28945 -1057.2192 1208.2875 -2213.7875 0 1251100 -2213.7887 -2213.7887 22.876637 -0.1638333 59.973934 8.8198112 -2213.7887 0 1251200 -2213.7887 -2213.7887 -0.45373304 2.9576216 -4.2181997 -0.10062099 -2213.7887 0 1251300 -2213.7887 -2213.7887 -16.218154 -38.593334 4.9917697 -15.052898 -2213.7887 0 1251400 -2213.7887 -2213.7887 -0.1173784 0.17042232 0.21805584 -0.74061337 -2213.7887 0 1251484 -2213.7887 -2213.7887 -0.11632531 -0.096776568 -0.12893017 -0.12326919 -2213.7887 0 Loop time of 1.34915 on 1 procs for 560 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 = -2213.70049106 -2213.78873612 -2213.78873612 Force two-norm initial, final = 18.5577 0.000213715 Force max component initial, final = 17.731 0.000122677 Final line search alpha, max atom move = 1 0.000122677 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86235 | 0.86235 | 0.86235 | 0.0 | 63.92 Neigh | 0.30608 | 0.30608 | 0.30608 | 0.0 | 22.69 Comm | 0.048045 | 0.048045 | 0.048045 | 0.0 | 3.56 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.05 Other | | 0.1319 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 220 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251484 -2212.9028 -2212.9028 4934.6792 -1409.7463 769.7831 15444.001 -2212.9028 0 1251500 -2212.9555 -2212.9555 1076.8075 1975.6117 787.04265 467.76812 -2212.9555 0 1251600 -2212.9636 -2212.9636 26.805773 -462.31768 253.26082 289.47419 -2212.9636 0 1251700 -2212.9638 -2212.9638 12.104781 9.6657277 13.913661 12.734954 -2212.9638 0 1251800 -2212.9638 -2212.9638 -4.5206003 6.9935576 -16.776555 -3.7788031 -2212.9638 0 1251900 -2212.9638 -2212.9638 8.5663764 13.011582 3.4224362 9.2651115 -2212.9638 0 1252000 -2212.9638 -2212.9638 -0.10915124 0.081732778 -0.4657081 0.05652159 -2212.9638 0 1252051 -2212.9638 -2212.9638 -0.22213914 -0.68466388 0.54061147 -0.522365 -2212.9638 0 Loop time of 1.66984 on 1 procs for 567 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 = -2212.90279044 -2212.96384469 -2212.96384469 Force two-norm initial, final = 15.3829 0.00105169 Force max component initial, final = 14.6956 0.000651732 Final line search alpha, max atom move = 1 0.000651732 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1616 | 1.1616 | 1.1616 | 0.0 | 69.57 Neigh | 0.3034 | 0.3034 | 0.3034 | 0.0 | 18.17 Comm | 0.060446 | 0.060446 | 0.060446 | 0.0 | 3.62 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.04 Other | | 0.1435 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59718 ave 59718 max 59718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59718 Ave neighs/atom = 514.81 Neighbor list builds = 242 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252051 -2212.2763 -2212.2763 3866.8909 -1184.0722 598.75052 12185.994 -2212.2763 0 1252100 -2212.3131 -2212.3131 -211.25501 -442.56523 99.646193 -290.846 -2212.3131 0 1252200 -2212.3147 -2212.3147 10.36716 33.830314 -20.322007 17.593173 -2212.3147 0 1252300 -2212.3148 -2212.3148 2.6663683 14.461895 -7.2564696 0.79367968 -2212.3148 0 1252400 -2212.3148 -2212.3148 1.0931247 -4.3238006 3.6980018 3.905173 -2212.3148 0 1252496 -2212.3148 -2212.3148 -0.41071905 -0.44855535 -0.64141769 -0.1421841 -2212.3148 0 Loop time of 1.61815 on 1 procs for 445 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 = -2212.27632601 -2212.31479804 -2212.31479804 Force two-norm initial, final = 12.1404 0.000971749 Force max component initial, final = 11.5994 0.000610689 Final line search alpha, max atom move = 1 0.000610689 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0422 | 1.0422 | 1.0422 | 0.0 | 64.41 Neigh | 0.41479 | 0.41479 | 0.41479 | 0.0 | 25.63 Comm | 0.064685 | 0.064685 | 0.064685 | 0.0 | 4.00 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.03 Other | | 0.09583 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 214 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252496 -2211.8168 -2211.8168 2814.2345 -905.81367 400.66683 8947.8504 -2211.8168 0 1252500 -2211.8233 -2211.8233 -8060.2678 -12141.93 -12327.601 288.72749 -2211.8233 0 1252600 -2211.8377 -2211.8377 50.412501 113.88792 232.83748 -195.48791 -2211.8377 0 1252700 -2211.8379 -2211.8379 -17.796157 -7.9316623 -30.743958 -14.71285 -2211.8379 0 1252800 -2211.8379 -2211.8379 9.2459071 -1.2850305 12.676588 16.346164 -2211.8379 0 1252900 -2211.8379 -2211.8379 2.3342968 -3.0246826 9.1994565 0.8281164 -2211.8379 0 1253000 -2211.8379 -2211.8379 0.2106166 0.80192866 0.20821337 -0.37829224 -2211.8379 0 1253100 -2211.8379 -2211.8379 -0.18663915 0.28764719 0.084788582 -0.93235323 -2211.8379 0 1253164 -2211.8379 -2211.8379 0.0077381403 0.1555761 -0.25139209 0.11903041 -2211.8379 0 Loop time of 1.38965 on 1 procs for 668 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 = -2211.81683507 -2211.83791597 -2211.83791597 Force two-norm initial, final = 8.91458 0.000318056 Force max component initial, final = 8.51942 0.000239399 Final line search alpha, max atom move = 1 0.000239399 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93129 | 0.93129 | 0.93129 | 0.0 | 67.02 Neigh | 0.27885 | 0.27885 | 0.27885 | 0.0 | 20.07 Comm | 0.05729 | 0.05729 | 0.05729 | 0.0 | 4.12 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.06 Other | | 0.1213 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59688 ave 59688 max 59688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59688 Ave neighs/atom = 514.552 Neighbor list builds = 244 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253164 -2211.5204 -2211.5204 1814.2933 -628.31154 265.51493 5805.6766 -2211.5204 0 1253200 -2211.5289 -2211.5289 -384.27014 169.354 -854.14268 -468.02174 -2211.5289 0 1253300 -2211.5294 -2211.5294 -18.453316 46.710544 -55.357404 -46.713088 -2211.5294 0 1253400 -2211.5294 -2211.5294 8.757793 28.255793 -0.033808335 -1.9486059 -2211.5294 0 1253500 -2211.5294 -2211.5294 0.20578482 0.76971824 -1.6520223 1.4996585 -2211.5294 0 1253600 -2211.5294 -2211.5294 -2.1647106 -1.2812654 -1.3607044 -3.8521622 -2211.5294 0 1253629 -2211.5294 -2211.5294 0.47871901 0.5981858 0.55605646 0.28191478 -2211.5294 0 Loop time of 1.48806 on 1 procs for 465 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 = -2211.52035358 -2211.52938014 -2211.52938014 Force two-norm initial, final = 5.7871 0.00117249 Force max component initial, final = 5.52881 0.000569742 Final line search alpha, max atom move = 1 0.000569742 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98673 | 0.98673 | 0.98673 | 0.0 | 66.31 Neigh | 0.37951 | 0.37951 | 0.37951 | 0.0 | 25.50 Comm | 0.037412 | 0.037412 | 0.037412 | 0.0 | 2.51 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.04 Other | | 0.08364 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59652 ave 59652 max 59652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59652 Ave neighs/atom = 514.241 Neighbor list builds = 147 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 : 1253629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253629 -2211.3833 -2211.3833 849.55192 -235.48317 123.32255 2660.8164 -2211.3833 0 1253700 -2211.3854 -2211.3854 -2.2805351 -1.4788146 -10.568542 5.2057513 -2211.3854 0 1253800 -2211.3854 -2211.3854 -2.4191083 2.3632787 -3.7878865 -5.832717 -2211.3854 0 1253900 -2211.3854 -2211.3854 -0.44776909 1.9457387 -4.4452507 1.1562047 -2211.3854 0 1254000 -2211.3854 -2211.3854 0.4053498 -0.25323834 0.31433602 1.1549517 -2211.3854 0 1254090 -2211.3854 -2211.3854 0.17324298 0.30301859 -0.034860111 0.25157047 -2211.3854 0 Loop time of 1.25003 on 1 procs for 461 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 = -2211.38325854 -2211.38540829 -2211.38540829 Force two-norm initial, final = 2.65792 0.000437048 Force max component initial, final = 2.53426 0.000288626 Final line search alpha, max atom move = 1 0.000288626 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83379 | 0.83379 | 0.83379 | 0.0 | 66.70 Neigh | 0.24956 | 0.24956 | 0.24956 | 0.0 | 19.96 Comm | 0.057481 | 0.057481 | 0.057481 | 0.0 | 4.60 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.05 Other | | 0.1085 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59644 ave 59644 max 59644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59644 Ave neighs/atom = 514.172 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 : 1254090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254090 -2211.4046 -2211.4046 -68.393437 98.670056 6.4990999 -310.34947 -2211.4046 0 1254100 -2211.4047 -2211.4047 -232.40978 -28.216112 -418.18607 -250.82715 -2211.4047 0 1254200 -2211.4048 -2211.4048 -16.013488 -41.096103 -46.217155 39.272795 -2211.4048 0 1254300 -2211.4048 -2211.4048 -18.321946 -17.56875 7.7381196 -45.135208 -2211.4048 0 1254400 -2211.4048 -2211.4048 -0.63412034 -1.1500317 -0.62497742 -0.12735187 -2211.4048 0 1254500 -2211.4048 -2211.4048 0.12436455 0.12730239 0.09034942 0.15544185 -2211.4048 0 1254600 -2211.4048 -2211.4048 -0.044566363 -0.070584633 -0.13428622 0.071171765 -2211.4048 0 1254671 -2211.4048 -2211.4048 -0.064135829 -0.27723718 -0.025919538 0.11074923 -2211.4048 0 Loop time of 1.96886 on 1 procs for 581 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 = -2211.4045967 -2211.4048105 -2211.4048105 Force two-norm initial, final = 0.392557 0.00029569 Force max component initial, final = 0.295608 0.000264066 Final line search alpha, max atom move = 1 0.000264066 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3566 | 1.3566 | 1.3566 | 0.0 | 68.91 Neigh | 0.3389 | 0.3389 | 0.3389 | 0.0 | 17.21 Comm | 0.11325 | 0.11325 | 0.11325 | 0.0 | 5.75 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.04 Other | | 0.1592 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59652 ave 59652 max 59652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59652 Ave neighs/atom = 514.241 Neighbor list builds = 170 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 : 1254671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254671 -2211.5844 -2211.5844 -1046.6087 313.64544 -156.86985 -3296.6016 -2211.5844 0 1254700 -2211.5872 -2211.5872 7.0765852 52.541814 -19.213072 -12.098986 -2211.5872 0 1254800 -2211.5876 -2211.5876 -25.371256 16.783057 -67.139348 -25.757478 -2211.5876 0 1254900 -2211.5876 -2211.5876 -25.182021 -51.603753 -13.75977 -10.182539 -2211.5876 0 1255000 -2211.5876 -2211.5876 0.68394368 1.3088622 1.2809469 -0.53797802 -2211.5876 0 1255100 -2211.5876 -2211.5876 -0.012876951 -0.045397071 0.081644463 -0.074878245 -2211.5876 0 1255200 -2211.5876 -2211.5876 -0.0099622246 -0.05924978 0.021050395 0.0083127116 -2211.5876 0 1255273 -2211.5876 -2211.5876 -0.018036872 0.062125608 -0.044066772 -0.072169452 -2211.5876 0 Loop time of 1.38962 on 1 procs for 602 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 = -2211.5843871 -2211.58756372 -2211.58756372 Force two-norm initial, final = 3.28548 0.000101407 Force max component initial, final = 3.13999 6.87409e-05 Final line search alpha, max atom move = 1 6.87409e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97385 | 0.97385 | 0.97385 | 0.0 | 70.08 Neigh | 0.20549 | 0.20549 | 0.20549 | 0.0 | 14.79 Comm | 0.061445 | 0.061445 | 0.061445 | 0.0 | 4.42 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.06 Other | | 0.1478 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59715 ave 59715 max 59715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59715 Ave neighs/atom = 514.784 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 : 1255273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255273 -2211.9245 -2211.9245 -1882.6091 697.87048 -244.43629 -6101.2614 -2211.9245 0 1255300 -2211.9342 -2211.9342 -254.11807 -5.7280106 -430.61101 -326.0152 -2211.9342 0 1255400 -2211.9352 -2211.9352 -45.361163 -49.56682 -39.692566 -46.824104 -2211.9352 0 1255500 -2211.9353 -2211.9353 -2.1241311 -1.5895267 -2.2371195 -2.545747 -2211.9353 0 1255600 -2211.9353 -2211.9353 -0.13313295 -0.17694325 2.2642618 -2.4867174 -2211.9353 0 1255700 -2211.9353 -2211.9353 2.8816153 3.3138209 3.6910838 1.6399411 -2211.9353 0 1255800 -2211.9353 -2211.9353 -0.26050365 -1.3034407 0.3804108 0.14151894 -2211.9353 0 1255900 -2211.9353 -2211.9353 -0.19495453 -0.57625884 0.1300566 -0.13866135 -2211.9353 0 1256000 -2211.9353 -2211.9353 -0.036264123 -0.012403096 -0.065136278 -0.031252996 -2211.9353 0 1256100 -2211.9353 -2211.9353 -0.0001648871 7.8508011e-05 -0.00028568093 -0.00028748838 -2211.9353 0 1256119 -2211.9353 -2211.9353 0.0025086676 0.0042632317 0.0004084187 0.0028543524 -2211.9353 0 Loop time of 1.83066 on 1 procs for 846 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 = -2211.92446596 -2211.93526499 -2211.93526499 Force two-norm initial, final = 6.08554 4.91912e-06 Force max component initial, final = 5.81095 4.05972e-06 Final line search alpha, max atom move = 1 4.05972e-06 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3038 | 1.3038 | 1.3038 | 0.0 | 71.22 Neigh | 0.25328 | 0.25328 | 0.25328 | 0.0 | 13.84 Comm | 0.065679 | 0.065679 | 0.065679 | 0.0 | 3.59 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.06 Other | | 0.2065 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59751 ave 59751 max 59751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59751 Ave neighs/atom = 515.095 Neighbor list builds = 168 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256119 -2212.4281 -2212.4281 -2816.3537 842.88529 -393.79577 -8898.1506 -2212.4281 0 1256200 -2212.4509 -2212.4509 46.236085 13.043048 -185.57873 311.24394 -2212.4509 0 1256300 -2212.4513 -2212.4513 -0.10455155 -3.3074331 -6.0947736 9.088552 -2212.4513 0 1256400 -2212.4513 -2212.4513 -2.4464665 -1.0795744 -6.2942051 0.034380068 -2212.4513 0 1256500 -2212.4513 -2212.4513 -12.261825 -17.991272 -15.083569 -3.710635 -2212.4513 0 1256600 -2212.4513 -2212.4513 0.34813567 0.49235529 0.32783016 0.22422156 -2212.4513 0 1256700 -2212.4513 -2212.4513 -0.76472691 -3.3098973 -1.1434687 2.1591853 -2212.4513 0 1256800 -2212.4513 -2212.4513 -0.0072731761 -0.015174938 0.035622404 -0.042266995 -2212.4513 0 1256900 -2212.4513 -2212.4513 -3.0524961e-05 -3.0396261e-05 9.4123901e-05 -0.00015530252 -2212.4513 0 1256969 -2212.4513 -2212.4513 -2.7325587e-06 -1.5400445e-06 -2.2736112e-06 -4.3840205e-06 -2212.4513 0 Loop time of 1.87729 on 1 procs for 850 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 = -2212.42809719 -2212.45127422 -2212.45127422 Force two-norm initial, final = 8.85734 5.28111e-09 Force max component initial, final = 8.47352 4.17481e-09 Final line search alpha, max atom move = 1 4.17481e-09 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2611 | 1.2611 | 1.2611 | 0.0 | 67.18 Neigh | 0.34101 | 0.34101 | 0.34101 | 0.0 | 18.16 Comm | 0.063763 | 0.063763 | 0.063763 | 0.0 | 3.40 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.05 Other | | 0.2102 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 222 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256969 -2213.0998 -2213.0998 -3696.992 1027.7511 -526.24853 -11592.479 -2213.0998 0 1257000 -2213.1367 -2213.1367 260.60064 708.31001 -176.57662 250.06853 -2213.1367 0 1257100 -2213.1398 -2213.1398 9.0866333 14.348744 13.123579 -0.21242314 -2213.1398 0 1257200 -2213.1398 -2213.1398 1.1486841 -25.890643 22.655344 6.6813507 -2213.1398 0 1257300 -2213.1398 -2213.1398 -11.269213 28.507188 -32.960178 -29.354649 -2213.1398 0 1257400 -2213.1398 -2213.1398 0.76812397 0.97843761 1.2866979 0.039236373 -2213.1398 0 1257500 -2213.1398 -2213.1398 0.74332317 1.2484427 0.41146234 0.57006452 -2213.1398 0 1257600 -2213.1398 -2213.1398 0.604594 0.58112392 0.56481165 0.66784645 -2213.1398 0 1257700 -2213.1398 -2213.1398 -0.0066530049 0.018299262 -0.029851416 -0.0084068601 -2213.1398 0 1257800 -2213.1398 -2213.1398 -0.00028867345 -1.6565313e-05 -0.00030541303 -0.00054404203 -2213.1398 0 1257900 -2213.1398 -2213.1398 -1.2514218e-06 -9.4428514e-06 9.6962802e-06 -4.0076942e-06 -2213.1398 0 1257930 -2213.1398 -2213.1398 -5.4502019e-07 -5.5906442e-07 -6.2147874e-07 -4.5451741e-07 -2213.1398 0 Loop time of 2.21816 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 = -2213.09980399 -2213.1398398 -2213.1398398 Force two-norm initial, final = 11.5348 1.38362e-09 Force max component initial, final = 11.0369 5.91539e-10 Final line search alpha, max atom move = 1 5.91539e-10 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6318 | 1.6318 | 1.6318 | 0.0 | 73.57 Neigh | 0.28855 | 0.28855 | 0.28855 | 0.0 | 13.01 Comm | 0.067751 | 0.067751 | 0.067751 | 0.0 | 3.05 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.05 Other | | 0.2287 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59755 ave 59755 max 59755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59755 Ave neighs/atom = 515.129 Neighbor list builds = 178 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257930 -2213.9433 -2213.9433 -4592.0353 1148.5428 -706.68897 -14217.96 -2213.9433 0 1258000 -2214.0029 -2214.0029 54.004976 353.17224 -0.58682498 -190.57049 -2214.0029 0 1258100 -2214.0045 -2214.0045 -36.334493 50.96836 -75.636857 -84.334982 -2214.0045 0 1258200 -2214.0045 -2214.0045 -8.0245125 -12.897974 -10.607886 -0.56767708 -2214.0045 0 1258300 -2214.0045 -2214.0045 -2.1131745 -3.9776555 0.77988543 -3.1417535 -2214.0045 0 1258400 -2214.0045 -2214.0045 -0.74403549 0.39828617 -0.29939852 -2.3309941 -2214.0045 0 1258500 -2214.0045 -2214.0045 -0.5949433 -1.3306504 0.84377271 -1.2979522 -2214.0045 0 1258600 -2214.0045 -2214.0045 -0.16558288 -1.0180848 0.39415282 0.12718338 -2214.0045 0 1258700 -2214.0045 -2214.0045 0.087376614 0.13628933 0.079375125 0.046465382 -2214.0045 0 1258800 -2214.0045 -2214.0045 0.0013434165 0.0046974011 -0.006560975 0.0058938234 -2214.0045 0 1258815 -2214.0045 -2214.0045 -0.004158901 -0.0019961399 -0.0052622521 -0.0052183111 -2214.0045 0 Loop time of 2.11847 on 1 procs for 885 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 = -2213.94334086 -2214.0045177 -2214.0045177 Force two-norm initial, final = 14.1406 7.36634e-06 Force max component initial, final = 13.5326 5.00703e-06 Final line search alpha, max atom move = 1 5.00703e-06 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5097 | 1.5097 | 1.5097 | 0.0 | 71.26 Neigh | 0.33391 | 0.33391 | 0.33391 | 0.0 | 15.76 Comm | 0.09401 | 0.09401 | 0.09401 | 0.0 | 4.44 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.05 Other | | 0.1796 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 250 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258815 -2214.9598 -2214.9598 -5415.9971 1234.3831 -820.69783 -16661.677 -2214.9598 0 1258900 -2215.0437 -2215.0437 -289.6651 163.99314 -1180.6066 147.61819 -2215.0437 0 1259000 -2215.0452 -2215.0452 -4.3844738 1.1251481 -8.4443326 -5.8342369 -2215.0452 0 1259100 -2215.0452 -2215.0452 -24.163038 -9.5886276 -51.614804 -11.285683 -2215.0452 0 1259200 -2215.0452 -2215.0452 5.9041256 10.588798 -1.1440401 8.2676191 -2215.0452 0 1259300 -2215.0452 -2215.0452 -0.13270664 -0.071453891 0.020493507 -0.34715953 -2215.0452 0 1259367 -2215.0452 -2215.0452 0.037174424 0.045240955 0.0085002421 0.057782075 -2215.0452 0 Loop time of 1.35542 on 1 procs for 552 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 = -2214.95975471 -2215.04520527 -2215.04520527 Force two-norm initial, final = 16.5634 8.1603e-05 Force max component initial, final = 15.853 5.49781e-05 Final line search alpha, max atom move = 1 5.49781e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84391 | 0.84391 | 0.84391 | 0.0 | 62.26 Neigh | 0.34579 | 0.34579 | 0.34579 | 0.0 | 25.51 Comm | 0.065272 | 0.065272 | 0.065272 | 0.0 | 4.82 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.05 Other | | 0.0996 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 230 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259367 -2216.1417 -2216.1417 -6088.6226 1224.9638 -832.13875 -18658.693 -2216.1417 0 1259400 -2216.2416 -2216.2416 -472.78621 -858.95308 737.27592 -1296.6815 -2216.2416 0 1259500 -2216.2517 -2216.2517 -48.507398 -37.238871 -89.592747 -18.690575 -2216.2517 0 1259600 -2216.2517 -2216.2517 -39.31571 -23.476209 -105.97386 11.502945 -2216.2517 0 1259700 -2216.2517 -2216.2517 -0.13537936 3.351942 -7.8335201 4.0754401 -2216.2517 0 1259800 -2216.2517 -2216.2517 2.6193574 2.2315636 -1.0014618 6.6279704 -2216.2517 0 1259900 -2216.2517 -2216.2517 0.69579941 0.63090986 0.4642461 0.99224228 -2216.2517 0 1260000 -2216.2517 -2216.2517 0.29994743 0.044178926 0.15645281 0.69921055 -2216.2517 0 1260033 -2216.2517 -2216.2517 -0.02032992 -0.0056834456 -0.071445315 0.016139001 -2216.2517 0 Loop time of 1.8735 on 1 procs for 666 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 = -2216.14166567 -2216.25171976 -2216.25171976 Force two-norm initial, final = 18.5463 7.46501e-05 Force max component initial, final = 17.7457 6.79219e-05 Final line search alpha, max atom move = 1 6.79219e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2289 | 1.2289 | 1.2289 | 0.0 | 65.60 Neigh | 0.40158 | 0.40158 | 0.40158 | 0.0 | 21.43 Comm | 0.098558 | 0.098558 | 0.098558 | 0.0 | 5.26 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.05 Other | | 0.1434 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 207 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 : 1260033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260033 -2217.4621 -2217.4621 -6601.8207 1053.4542 -831.63312 -20027.283 -2217.4621 0 1260100 -2217.5887 -2217.5887 -116.15248 678.97577 -814.13888 -213.29434 -2217.5887 0 1260200 -2217.5926 -2217.5926 152.56847 209.1701 41.411094 207.12421 -2217.5926 0 1260300 -2217.5927 -2217.5927 -8.6260487 -14.044686 -9.0449769 -2.7884836 -2217.5927 0 1260400 -2217.5927 -2217.5927 1.7147496 1.4741356 1.7302533 1.9398598 -2217.5927 0 1260500 -2217.5927 -2217.5927 -0.5381358 -0.74786668 -0.31277427 -0.55376644 -2217.5927 0 1260600 -2217.5927 -2217.5927 0.33550453 -0.094814383 0.31621603 0.78511195 -2217.5927 0 1260700 -2217.5927 -2217.5927 0.0025707488 0.0098556129 -0.0029923011 0.00084893474 -2217.5927 0 1260772 -2217.5927 -2217.5927 -0.00070756122 -0.00074729297 -0.00076964901 -0.00060574167 -2217.5927 0 Loop time of 2.17583 on 1 procs for 739 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 = -2217.46212444 -2217.59273187 -2217.59273187 Force two-norm initial, final = 19.9079 1.17967e-06 Force max component initial, final = 19.0386 7.31339e-07 Final line search alpha, max atom move = 1 7.31339e-07 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4334 | 1.4334 | 1.4334 | 0.0 | 65.88 Neigh | 0.42989 | 0.42989 | 0.42989 | 0.0 | 19.76 Comm | 0.093437 | 0.093437 | 0.093437 | 0.0 | 4.29 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.04 Other | | 0.218 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 272 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260772 -2218.8648 -2218.8648 -6835.094 773.76794 -737.51351 -20541.536 -2218.8648 0 1260800 -2218.9911 -2218.9911 -4044.0393 -4351.1721 -6636.5156 -1144.4303 -2218.9911 0 1260900 -2219.0042 -2219.0042 59.625091 40.271595 125.59036 13.013315 -2219.0042 0 1261000 -2219.0043 -2219.0043 15.854226 -77.087355 30.993286 93.656748 -2219.0043 0 1261100 -2219.0043 -2219.0043 -5.2108259 -29.841695 9.2578178 4.951399 -2219.0043 0 1261200 -2219.0043 -2219.0043 -0.45135153 -6.443685 5.2895075 -0.19987712 -2219.0043 0 1261300 -2219.0043 -2219.0043 -0.0535415 -4.1223124 3.0313392 0.93034869 -2219.0043 0 1261400 -2219.0043 -2219.0043 -0.027247069 -0.052743279 0.076364462 -0.10536239 -2219.0043 0 1261419 -2219.0043 -2219.0043 -0.027767832 -0.041712801 -0.047120128 0.0055294325 -2219.0043 0 Loop time of 1.94969 on 1 procs for 647 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 = -2218.8648056 -2219.004301 -2219.004301 Force two-norm initial, final = 20.4143 6.17059e-05 Force max component initial, final = 19.5179 4.47528e-05 Final line search alpha, max atom move = 1 4.47528e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2642 | 1.2642 | 1.2642 | 0.0 | 64.84 Neigh | 0.45024 | 0.45024 | 0.45024 | 0.0 | 23.09 Comm | 0.059503 | 0.059503 | 0.059503 | 0.0 | 3.05 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.04 Other | | 0.1747 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 230 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261419 -2220.2448 -2220.2448 -6627.5222 268.36296 -494.60305 -19656.327 -2220.2448 0 1261500 -2220.3714 -2220.3714 604.7604 1534.2001 -1279.6971 1559.7782 -2220.3714 0 1261600 -2220.3732 -2220.3732 15.665693 20.641651 8.1368734 18.218555 -2220.3732 0 1261700 -2220.3732 -2220.3732 -5.3937006 -4.9271762 -0.85360654 -10.400319 -2220.3732 0 1261800 -2220.3732 -2220.3732 -0.23797136 1.7588267 1.9041202 -4.376861 -2220.3732 0 1261900 -2220.3732 -2220.3732 -0.19603114 -0.24845503 -0.18624668 -0.1533917 -2220.3732 0 1262000 -2220.3732 -2220.3732 0.0011504795 0.0022803338 0.002824632 -0.0016535273 -2220.3732 0 1262100 -2220.3732 -2220.3732 8.9874499e-05 0.00024324278 -5.6247305e-05 8.2628024e-05 -2220.3732 0 1262200 -2220.3732 -2220.3732 -7.9057084e-07 -8.9653832e-07 -8.7307884e-07 -6.0209537e-07 -2220.3732 0 1262252 -2220.3732 -2220.3732 -7.2355632e-08 -8.6454388e-08 -1.6092557e-07 3.0313062e-08 -2220.3732 0 Loop time of 1.96834 on 1 procs for 833 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 = -2220.24479308 -2220.37322697 -2220.37322697 Force two-norm initial, final = 19.5232 2.12479e-10 Force max component initial, final = 18.6677 1.52769e-10 Final line search alpha, max atom move = 1 1.52769e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2996 | 1.2996 | 1.2996 | 0.0 | 66.02 Neigh | 0.38592 | 0.38592 | 0.38592 | 0.0 | 19.61 Comm | 0.089575 | 0.089575 | 0.089575 | 0.0 | 4.55 Output | 0.012497 | 0.012497 | 0.012497 | 0.0 | 0.63 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.05 Other | | 0.1798 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 256 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262252 -2221.4405 -2221.4405 -5612.3996 -350.72837 -63.596662 -16422.874 -2221.4405 0 1262300 -2221.5265 -2221.5265 -2459.8666 -3773.2221 -3865.8852 259.5076 -2221.5265 0 1262400 -2221.5312 -2221.5312 -24.604727 -57.976166 22.256462 -38.094477 -2221.5312 0 1262500 -2221.5314 -2221.5314 -12.36842 -10.074751 -12.673251 -14.357258 -2221.5314 0 1262600 -2221.5314 -2221.5314 -1.5766585 -2.1081858 -1.3563657 -1.265424 -2221.5314 0 1262700 -2221.5314 -2221.5314 0.10036641 0.026688779 0.086968919 0.18744152 -2221.5314 0 1262776 -2221.5314 -2221.5314 0.0088599705 0.0090042059 -0.027705525 0.04528123 -2221.5314 0 Loop time of 1.22762 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.4405418 -2221.53143287 -2221.53143287 Force two-norm initial, final = 16.331 5.31226e-05 Force max component initial, final = 15.5897 4.29874e-05 Final line search alpha, max atom move = 1 4.29874e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8127 | 0.8127 | 0.8127 | 0.0 | 66.20 Neigh | 0.25332 | 0.25332 | 0.25332 | 0.0 | 20.64 Comm | 0.049993 | 0.049993 | 0.049993 | 0.0 | 4.07 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.05 Other | | 0.1108 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59866 ave 59866 max 59866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59866 Ave neighs/atom = 516.086 Neighbor list builds = 194 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262776 -2222.2447 -2222.2447 -3727.8688 -1033.1822 641.65489 -10792.079 -2222.2447 0 1262800 -2222.2799 -2222.2799 -181.38407 -155.21803 -494.29276 105.35858 -2222.2799 0 1262900 -2222.284 -2222.284 -65.786253 -4.1742531 -234.0257 40.841199 -2222.284 0 1263000 -2222.284 -2222.284 77.289791 73.479226 81.79562 76.594529 -2222.284 0 1263100 -2222.284 -2222.284 -0.53018902 -1.575931 0.39195464 -0.40659073 -2222.284 0 1263200 -2222.284 -2222.284 -0.52133327 -0.74470508 -0.43264384 -0.3866509 -2222.284 0 1263300 -2222.284 -2222.284 -0.0016239923 -0.0051785528 0.10377247 -0.10346589 -2222.284 0 1263383 -2222.284 -2222.284 -0.021042147 0.082382483 0.011432898 -0.15694182 -2222.284 0 Loop time of 1.54371 on 1 procs for 607 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.24468427 -2222.28403736 -2222.28403736 Force two-norm initial, final = 10.8062 0.000170813 Force max component initial, final = 10.2408 0.000148934 Final line search alpha, max atom move = 1 0.000148934 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0731 | 1.0731 | 1.0731 | 0.0 | 69.52 Neigh | 0.23749 | 0.23749 | 0.23749 | 0.0 | 15.38 Comm | 0.079237 | 0.079237 | 0.079237 | 0.0 | 5.13 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.0067742 | 0.0067742 | 0.0067742 | 0.0 | 0.44 Other | | 0.1469 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59878 ave 59878 max 59878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59878 Ave neighs/atom = 516.19 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 : 1263383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263383 -2222.4832 -2222.4832 -1110.406 -1811.835 1439.4878 -2958.8707 -2222.4832 0 1263400 -2222.4871 -2222.4871 -814.01691 -676.00552 -1810.1191 44.07383 -2222.4871 0 1263500 -2222.4878 -2222.4878 74.542337 -6.8525086 177.80779 52.671728 -2222.4878 0 1263600 -2222.4878 -2222.4878 49.759406 86.404343 71.139164 -8.2652882 -2222.4878 0 1263700 -2222.4878 -2222.4878 -2.2194639 -1.3782395 1.689209 -6.9693612 -2222.4878 0 1263800 -2222.4878 -2222.4878 0.75244587 0.053753168 2.4277119 -0.22412747 -2222.4878 0 1263900 -2222.4878 -2222.4878 0.38589082 -0.12411488 0.42635357 0.85543378 -2222.4878 0 1264000 -2222.4878 -2222.4878 -0.063048403 0.018574939 -0.053513096 -0.15420705 -2222.4878 0 1264028 -2222.4878 -2222.4878 0.011023762 -0.0017662338 -0.19877202 0.23360954 -2222.4878 0 Loop time of 1.19422 on 1 procs for 645 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 = -2222.4831685 -2222.48779803 -2222.48779803 Force two-norm initial, final = 3.73818 0.000292436 Force max component initial, final = 2.80708 0.000221628 Final line search alpha, max atom move = 1 0.000221628 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84227 | 0.84227 | 0.84227 | 0.0 | 70.53 Neigh | 0.20034 | 0.20034 | 0.20034 | 0.0 | 16.78 Comm | 0.047363 | 0.047363 | 0.047363 | 0.0 | 3.97 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.06 Other | | 0.1034 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 186 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264028 -2222.1225 -2222.1225 1788.0421 -2381.2349 2212.3728 5532.9885 -2222.1225 0 1264100 -2222.1333 -2222.1333 4.1169251 -15.394165 -17.517712 45.262653 -2222.1333 0 1264200 -2222.1335 -2222.1335 11.982655 20.690568 4.6927168 10.564681 -2222.1335 0 1264300 -2222.1335 -2222.1335 -9.3776688 -1.8996713 -24.03902 -2.1943155 -2222.1335 0 1264400 -2222.1335 -2222.1335 2.2665051 0.43194894 4.1938868 2.1736797 -2222.1335 0 1264500 -2222.1335 -2222.1335 0.44069683 0.86495228 -0.53757304 0.99471126 -2222.1335 0 1264600 -2222.1335 -2222.1335 0.42007488 0.61244758 0.34259505 0.305182 -2222.1335 0 1264694 -2222.1335 -2222.1335 -0.32371808 -0.029470875 -0.15627104 -0.78541231 -2222.1335 0 Loop time of 1.6094 on 1 procs for 666 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 = -2222.12253702 -2222.13352679 -2222.13352679 Force two-norm initial, final = 6.34799 0.000880541 Force max component initial, final = 5.24881 0.000745044 Final line search alpha, max atom move = 1 0.000745044 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1283 | 1.1283 | 1.1283 | 0.0 | 70.11 Neigh | 0.30977 | 0.30977 | 0.30977 | 0.0 | 19.25 Comm | 0.058259 | 0.058259 | 0.058259 | 0.0 | 3.62 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.04 Other | | 0.1122 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 188 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 : 1264694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264694 -2221.3035 -2221.3035 4246.6289 -2724.6688 2844.79 12619.765 -2221.3035 0 1264700 -2221.3349 -2221.3349 -72.272029 -1606.3834 2277.0154 -887.44813 -2221.3349 0 1264800 -2221.3492 -2221.3492 28.060502 56.829119 54.481733 -27.129347 -2221.3492 0 1264900 -2221.3499 -2221.3499 -25.540179 -33.16932 -17.20089 -26.250328 -2221.3499 0 1265000 -2221.3499 -2221.3499 -6.1591492 -3.8590427 -5.7254098 -8.8929951 -2221.3499 0 1265100 -2221.3499 -2221.3499 -0.12535357 -4.0312683 11.248348 -7.5931405 -2221.3499 0 1265200 -2221.3499 -2221.3499 0.64575982 2.1944013 4.3110547 -4.5681766 -2221.3499 0 1265300 -2221.35 -2221.35 -0.092417369 -0.30470754 0.030163135 -0.0027077037 -2221.35 0 1265400 -2221.35 -2221.35 0.0095092691 0.011330401 0.0093626077 0.007834799 -2221.35 0 1265477 -2221.35 -2221.35 0.00024370239 0.00042738666 0.00031488249 -1.1161978e-05 -2221.35 0 Loop time of 1.6988 on 1 procs for 783 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 = -2221.30348028 -2221.34995002 -2221.34995002 Force two-norm initial, final = 13.103 5.086e-07 Force max component initial, final = 11.9728 4.05642e-07 Final line search alpha, max atom move = 1 4.05642e-07 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1065 | 1.1065 | 1.1065 | 0.0 | 65.14 Neigh | 0.39727 | 0.39727 | 0.39727 | 0.0 | 23.39 Comm | 0.056424 | 0.056424 | 0.056424 | 0.0 | 3.32 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.05 Other | | 0.1376 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59886 ave 59886 max 59886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59886 Ave neighs/atom = 516.259 Neighbor list builds = 242 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265477 -2220.2465 -2220.2465 5703.0066 -2817.2625 3046.8655 16879.417 -2220.2465 0 1265500 -2220.3181 -2220.3181 -749.93065 -1988.8593 -2499.5545 2238.6219 -2220.3181 0 1265600 -2220.3256 -2220.3256 -146.564 -117.02073 -141.45894 -181.21233 -2220.3256 0 1265700 -2220.3258 -2220.3258 -15.664747 -20.065167 -39.482476 12.5534 -2220.3258 0 1265800 -2220.3258 -2220.3258 -10.187413 2.6495238 -15.357122 -17.854641 -2220.3258 0 1265900 -2220.3258 -2220.3258 0.054809538 0.14630621 0.053755382 -0.035632982 -2220.3258 0 1266000 -2220.3258 -2220.3258 0.042761791 0.097942995 0.020089337 0.01025304 -2220.3258 0 1266100 -2220.3258 -2220.3258 -0.020246175 0.097753027 -0.053640717 -0.10485083 -2220.3258 0 1266200 -2220.3258 -2220.3258 -0.70755808 -0.32217903 -1.2208445 -0.57965066 -2220.3258 0 1266300 -2220.3258 -2220.3258 -0.018965497 -0.012082392 -0.026344743 -0.018469356 -2220.3258 0 1266400 -2220.3258 -2220.3258 0.0011877128 0.00033974336 0.0013091218 0.0019142732 -2220.3258 0 1266401 -2220.3258 -2220.3258 -0.00029398499 -0.0010392508 -2.3911806e-05 0.00018120761 -2220.3258 0 Loop time of 2.22039 on 1 procs for 924 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 = -2220.24654306 -2220.32577781 -2220.32577781 Force two-norm initial, final = 17.2404 1.02489e-06 Force max component initial, final = 16.0179 9.86693e-07 Final line search alpha, max atom move = 1 9.86693e-07 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6386 | 1.6386 | 1.6386 | 0.0 | 73.80 Neigh | 0.3205 | 0.3205 | 0.3205 | 0.0 | 14.43 Comm | 0.072803 | 0.072803 | 0.072803 | 0.0 | 3.28 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.05 Other | | 0.1872 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 213 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 : 1266401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266401 -2219.1387 -2219.1387 6273.1535 -2690.5377 2950.9461 18559.052 -2219.1387 0 1266500 -2219.2289 -2219.2289 -107.10342 -8.5053052 420.51199 -733.31694 -2219.2289 0 1266600 -2219.2307 -2219.2307 62.917207 124.76856 160.24038 -96.257318 -2219.2307 0 1266700 -2219.2307 -2219.2307 6.4862764 8.1873183 12.646674 -1.375163 -2219.2307 0 1266800 -2219.2307 -2219.2307 -14.328173 -5.2113057 -19.123289 -18.649923 -2219.2307 0 1266900 -2219.2307 -2219.2307 -0.92314126 -0.37579296 -1.296076 -1.0975549 -2219.2307 0 1266965 -2219.2307 -2219.2307 0.065322351 0.10101485 0.048738847 0.046213352 -2219.2307 0 Loop time of 1.35588 on 1 procs for 564 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 = -2219.13868335 -2219.23073976 -2219.23073976 Force two-norm initial, final = 18.8186 0.000115583 Force max component initial, final = 17.6176 9.59387e-05 Final line search alpha, max atom move = 1 9.59387e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90426 | 0.90426 | 0.90426 | 0.0 | 66.69 Neigh | 0.3035 | 0.3035 | 0.3035 | 0.0 | 22.38 Comm | 0.05822 | 0.05822 | 0.05822 | 0.0 | 4.29 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.05 Other | | 0.08912 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59886 ave 59886 max 59886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59886 Ave neighs/atom = 516.259 Neighbor list builds = 282 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266965 -2218.0972 -2218.0972 6005.0844 -2524.6901 2641.5678 17898.376 -2218.0972 0 1267000 -2218.1773 -2218.1773 -235.38729 -321.40829 -176.64088 -208.1127 -2218.1773 0 1267100 -2218.1824 -2218.1824 -51.081937 -111.50147 -87.200578 45.456237 -2218.1824 0 1267200 -2218.1825 -2218.1825 29.974474 55.102882 23.880607 10.939933 -2218.1825 0 1267300 -2218.1825 -2218.1825 -33.253585 -32.548356 -52.157635 -15.054764 -2218.1825 0 1267400 -2218.1825 -2218.1825 -5.6412735 -6.5318729 -3.9943974 -6.3975501 -2218.1825 0 1267500 -2218.1825 -2218.1825 0.22869578 0.3097069 0.36196068 0.014419774 -2218.1825 0 1267589 -2218.1825 -2218.1825 -0.040609712 0.38331036 -0.68382645 0.17868696 -2218.1825 0 Loop time of 1.55858 on 1 procs for 624 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 = -2218.09719157 -2218.18253197 -2218.18253197 Force two-norm initial, final = 18.1125 0.000831897 Force max component initial, final = 16.9967 0.000649571 Final line search alpha, max atom move = 1 0.000649571 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0585 | 1.0585 | 1.0585 | 0.0 | 67.91 Neigh | 0.29035 | 0.29035 | 0.29035 | 0.0 | 18.63 Comm | 0.086955 | 0.086955 | 0.086955 | 0.0 | 5.58 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.04 Other | | 0.1219 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59884 ave 59884 max 59884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59884 Ave neighs/atom = 516.241 Neighbor list builds = 200 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267589 -2217.1833 -2217.1833 5410.2095 -2163.5499 2245.7886 16148.39 -2217.1833 0 1267600 -2217.2386 -2217.2386 -877.80196 -676.29301 -1266.9306 -690.18227 -2217.2386 0 1267700 -2217.2514 -2217.2514 -171.71993 -274.91483 -178.34194 -61.903009 -2217.2514 0 1267800 -2217.2519 -2217.2519 -15.614492 -15.977867 -8.7358581 -22.129752 -2217.2519 0 1267900 -2217.2519 -2217.2519 -15.295504 -9.2676063 -13.041154 -23.577753 -2217.2519 0 1268000 -2217.252 -2217.252 -10.019495 -7.8568494 -1.2930652 -20.908571 -2217.252 0 1268100 -2217.252 -2217.252 -2.4339861 0.033340665 -5.0577378 -2.277561 -2217.252 0 1268200 -2217.252 -2217.252 -0.80059546 -1.2521089 -0.8190824 -0.33059512 -2217.252 0 1268300 -2217.252 -2217.252 2.3687917 3.1559774 0.68198802 3.2684096 -2217.252 0 1268400 -2217.252 -2217.252 0.037458243 -0.08399632 -0.10622327 0.30259432 -2217.252 0 1268500 -2217.252 -2217.252 0.01599083 0.1620371 -0.044612464 -0.069452149 -2217.252 0 1268600 -2217.252 -2217.252 -0.088814378 -0.045305983 -0.090133681 -0.13100347 -2217.252 0 1268696 -2217.252 -2217.252 0.00022598044 -0.003034057 -0.0016677911 0.0053797894 -2217.252 0 Loop time of 2.29048 on 1 procs for 1107 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 = -2217.18331168 -2217.25195603 -2217.25195603 Force two-norm initial, final = 16.2954 6.47752e-06 Force max component initial, final = 15.3404 5.11044e-06 Final line search alpha, max atom move = 1 5.11044e-06 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7879 | 1.7879 | 1.7879 | 0.0 | 78.06 Neigh | 0.23135 | 0.23135 | 0.23135 | 0.0 | 10.10 Comm | 0.077106 | 0.077106 | 0.077106 | 0.0 | 3.37 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.05 Other | | 0.1926 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59848 ave 59848 max 59848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59848 Ave neighs/atom = 515.931 Neighbor list builds = 195 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268696 -2216.4271 -2216.4271 4511.6989 -1752.2115 1824.4623 13462.846 -2216.4271 0 1268700 -2216.4424 -2216.4424 -11709.798 -18078.899 -18278.476 1227.9806 -2216.4424 0 1268800 -2216.4752 -2216.4752 780.23607 679.34188 1197.9528 463.41358 -2216.4752 0 1268900 -2216.4754 -2216.4754 5.1734527 1.2458692 6.9668452 7.3076436 -2216.4754 0 1269000 -2216.4754 -2216.4754 3.2432239 -4.9393478 5.2112627 9.4577567 -2216.4754 0 1269100 -2216.4754 -2216.4754 6.0816675 11.368238 -1.7653494 8.6421136 -2216.4754 0 1269200 -2216.4754 -2216.4754 0.014827797 0.39786481 -0.21826365 -0.13511777 -2216.4754 0 1269300 -2216.4754 -2216.4754 -0.021832 -0.056839439 0.043017939 -0.0516745 -2216.4754 0 1269340 -2216.4754 -2216.4754 -0.021452773 -0.052496694 -0.057622779 0.045761153 -2216.4754 0 Loop time of 1.37879 on 1 procs for 644 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.42709329 -2216.4754365 -2216.4754365 Force two-norm initial, final = 13.5749 9.18236e-05 Force max component initial, final = 12.7935 5.47716e-05 Final line search alpha, max atom move = 1 5.47716e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97251 | 0.97251 | 0.97251 | 0.0 | 70.53 Neigh | 0.22171 | 0.22171 | 0.22171 | 0.0 | 16.08 Comm | 0.050252 | 0.050252 | 0.050252 | 0.0 | 3.64 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.05 Other | | 0.1334 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8076 ave 8076 max 8076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59919 ave 59919 max 59919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59919 Ave neighs/atom = 516.543 Neighbor list builds = 193 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269340 -2215.8404 -2215.8404 3504.2091 -1407.6733 1392.0594 10528.241 -2215.8404 0 1269400 -2215.869 -2215.869 -128.72845 -35.463706 -289.80745 -60.914191 -2215.869 0 1269500 -2215.8702 -2215.8702 -105.22447 -85.44273 -136.68863 -93.542038 -2215.8702 0 1269600 -2215.8702 -2215.8702 -4.8855499 -1.6946847 -24.13146 11.169495 -2215.8702 0 1269700 -2215.8702 -2215.8702 0.20421768 0.015771784 -1.2144258 1.8113071 -2215.8702 0 1269800 -2215.8702 -2215.8702 0.43996627 -0.23917656 0.31250954 1.2465658 -2215.8702 0 1269900 -2215.8702 -2215.8702 0.45196073 0.47094634 1.0246884 -0.13975259 -2215.8702 0 1270000 -2215.8702 -2215.8702 0.20413694 0.29760031 0.43399544 -0.11918492 -2215.8702 0 1270100 -2215.8702 -2215.8702 -0.028217952 0.9255694 0.13722308 -1.1474463 -2215.8702 0 1270200 -2215.8702 -2215.8702 0.43039346 -0.030060212 0.93652351 0.38471709 -2215.8702 0 1270300 -2215.8702 -2215.8702 0.083972363 -0.044943738 0.014103031 0.2827578 -2215.8702 0 1270400 -2215.8702 -2215.8702 0.02668977 0.077897044 0.013446633 -0.011274368 -2215.8702 0 1270500 -2215.8702 -2215.8702 0.0037761979 0.0016537431 0.0067633765 0.0029114742 -2215.8702 0 1270600 -2215.8702 -2215.8702 4.955816e-06 -1.2786291e-05 -4.0558337e-06 3.1709573e-05 -2215.8702 0 1270679 -2215.8702 -2215.8702 2.9992433e-08 -1.8855372e-07 2.8406065e-07 -5.5296306e-09 -2215.8702 0 Loop time of 2.80067 on 1 procs for 1339 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 = -2215.84041286 -2215.87017515 -2215.87017515 Force two-norm initial, final = 10.6117 3.65149e-10 Force max component initial, final = 10.0076 2.70069e-10 Final line search alpha, max atom move = 1 2.70069e-10 Iterations, force evaluations = 1339 2678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.212 | 2.212 | 2.212 | 0.0 | 78.98 Neigh | 0.22481 | 0.22481 | 0.22481 | 0.0 | 8.03 Comm | 0.10608 | 0.10608 | 0.10608 | 0.0 | 3.79 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.01 Modify | 0.0016394 | 0.0016394 | 0.0016394 | 0.0 | 0.06 Other | | 0.2559 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59815 ave 59815 max 59815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59815 Ave neighs/atom = 515.647 Neighbor list builds = 164 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270679 -2215.4277 -2215.4277 2401.7506 -1096.8423 937.79407 7364.3 -2215.4277 0 1270700 -2215.4409 -2215.4409 -487.4148 228.59357 50.296273 -1741.1343 -2215.4409 0 1270800 -2215.4426 -2215.4426 -19.511156 -40.836394 -3.9199294 -13.777143 -2215.4426 0 1270900 -2215.4427 -2215.4427 -3.928168 1.8575593 -4.7631888 -8.8788744 -2215.4427 0 1271000 -2215.4427 -2215.4427 -0.046282674 0.28717175 -0.021687334 -0.40433243 -2215.4427 0 1271031 -2215.4427 -2215.4427 0.045934642 0.606644 -0.16066944 -0.30817063 -2215.4427 0 Loop time of 0.730329 on 1 procs for 352 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 = -2215.42771928 -2215.44266508 -2215.44266508 Force two-norm initial, final = 7.43598 0.000856654 Force max component initial, final = 7.00173 0.000576884 Final line search alpha, max atom move = 1 0.000576884 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46675 | 0.46675 | 0.46675 | 0.0 | 63.91 Neigh | 0.17256 | 0.17256 | 0.17256 | 0.0 | 23.63 Comm | 0.030915 | 0.030915 | 0.030915 | 0.0 | 4.23 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.06 Other | | 0.0596 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59827 ave 59827 max 59827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59827 Ave neighs/atom = 515.75 Neighbor list builds = 150 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271031 -2215.1911 -2215.1911 1437.2177 -540.47104 549.43642 4302.6876 -2215.1911 0 1271100 -2215.1962 -2215.1962 -69.90182 161.88434 -17.630652 -353.95915 -2215.1962 0 1271200 -2215.1963 -2215.1963 -98.257461 -98.535349 -92.586002 -103.65103 -2215.1963 0 1271300 -2215.1963 -2215.1963 -15.084485 -16.466644 -20.493951 -8.2928588 -2215.1963 0 1271400 -2215.1963 -2215.1963 1.5319781 5.0817939 -3.3066629 2.8208034 -2215.1963 0 1271500 -2215.1963 -2215.1963 0.015567812 0.075760617 -0.13290249 0.10384531 -2215.1963 0 1271577 -2215.1963 -2215.1963 0.0038728126 0.024465603 -0.0076578893 -0.0051892766 -2215.1963 0 Loop time of 1.94684 on 1 procs for 546 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 = -2215.19106918 -2215.19628086 -2215.19628086 Force two-norm initial, final = 4.33212 2.69523e-05 Force max component initial, final = 4.09151 2.32673e-05 Final line search alpha, max atom move = 1 2.32673e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3175 | 1.3175 | 1.3175 | 0.0 | 67.67 Neigh | 0.31505 | 0.31505 | 0.31505 | 0.0 | 16.18 Comm | 0.058167 | 0.058167 | 0.058167 | 0.0 | 2.99 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.03 Other | | 0.2554 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59793 ave 59793 max 59793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59793 Ave neighs/atom = 515.457 Neighbor list builds = 154 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271577 -2215.1299 -2215.1299 328.80254 -184.93235 143.50552 1027.8345 -2215.1299 0 1271600 -2215.1304 -2215.1304 18.45976 33.639745 -22.643034 44.382568 -2215.1304 0 1271700 -2215.1305 -2215.1305 1.9148974 16.723767 19.070623 -30.049697 -2215.1305 0 1271800 -2215.1305 -2215.1305 -1.9859588 -6.8095766 19.980249 -19.128548 -2215.1305 0 1271900 -2215.1305 -2215.1305 -0.83563248 55.36111 -6.2528722 -51.615135 -2215.1305 0 1272000 -2215.1305 -2215.1305 0.74231919 0.57996744 1.5482147 0.098775467 -2215.1305 0 1272072 -2215.1305 -2215.1305 0.01004975 0.012709321 0.014051157 0.0033887708 -2215.1305 0 Loop time of 0.989697 on 1 procs for 495 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 = -2215.12988733 -2215.13047316 -2215.13047316 Force two-norm initial, final = 1.08085 1.86241e-05 Force max component initial, final = 0.977484 1.33631e-05 Final line search alpha, max atom move = 1 1.33631e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.717 | 0.717 | 0.717 | 0.0 | 72.45 Neigh | 0.14431 | 0.14431 | 0.14431 | 0.0 | 14.58 Comm | 0.036973 | 0.036973 | 0.036973 | 0.0 | 3.74 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.06 Other | | 0.0907 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 116 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272072 -2215.2438 -2215.2438 -594.37649 339.91051 -257.77876 -1865.2612 -2215.2438 0 1272100 -2215.2449 -2215.2449 68.786162 87.409871 206.09643 -87.147811 -2215.2449 0 1272200 -2215.245 -2215.245 -12.745 -55.085496 5.8806549 10.969841 -2215.245 0 1272300 -2215.245 -2215.245 9.7659712 27.03333 12.717596 -10.453013 -2215.245 0 1272400 -2215.245 -2215.245 -3.920441 -2.5683102 -7.4403846 -1.7526283 -2215.245 0 1272483 -2215.245 -2215.245 -0.13614722 -0.13309199 0.048032753 -0.32338244 -2215.245 0 Loop time of 0.881132 on 1 procs for 411 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 = -2215.24381288 -2215.24501163 -2215.24501163 Force two-norm initial, final = 1.90792 0.000504931 Force max component initial, final = 1.77393 0.000307549 Final line search alpha, max atom move = 1 0.000307549 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62557 | 0.62557 | 0.62557 | 0.0 | 71.00 Neigh | 0.14734 | 0.14734 | 0.14734 | 0.0 | 16.72 Comm | 0.035754 | 0.035754 | 0.035754 | 0.0 | 4.06 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.01 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.05 Other | | 0.0719 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 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 : 1272483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272483 -2215.5328 -2215.5328 -1629.9565 681.36008 -626.65622 -4944.5734 -2215.5328 0 1272500 -2215.5386 -2215.5386 -429.64639 -11.878697 -1336.1444 59.083896 -2215.5386 0 1272600 -2215.5398 -2215.5398 4.3092585 52.961839 -63.745098 23.711034 -2215.5398 0 1272700 -2215.5398 -2215.5398 -7.1113507 -8.1321816 -8.0537422 -5.1481284 -2215.5398 0 1272800 -2215.5398 -2215.5398 -0.65177265 -10.245593 7.0841016 1.2061736 -2215.5398 0 1272900 -2215.5398 -2215.5398 0.13477877 0.58401873 -0.34520469 0.16552228 -2215.5398 0 1273000 -2215.5398 -2215.5398 -0.011672365 0.024789132 0.14829924 -0.20810546 -2215.5398 0 1273100 -2215.5398 -2215.5398 0.12113107 0.26604551 -0.30449803 0.40184572 -2215.5398 0 1273200 -2215.5398 -2215.5398 -0.71510036 -0.75591185 -0.84414899 -0.54524025 -2215.5398 0 1273218 -2215.5398 -2215.5398 -0.14283536 -0.068087041 -0.29313292 -0.067286109 -2215.5398 0 Loop time of 1.58652 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 = -2215.53278147 -2215.53977794 -2215.53977794 Force two-norm initial, final = 4.97585 0.000337588 Force max component initial, final = 4.70227 0.000278739 Final line search alpha, max atom move = 1 0.000278739 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1521 | 1.1521 | 1.1521 | 0.0 | 72.62 Neigh | 0.21903 | 0.21903 | 0.21903 | 0.0 | 13.81 Comm | 0.065997 | 0.065997 | 0.065997 | 0.0 | 4.16 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.05 Other | | 0.1482 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 138 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273218 -2215.9969 -2215.9969 -2506.7164 1028.8228 -946.26116 -7602.7109 -2215.9969 0 1273300 -2216.014 -2216.014 -2.4340669 -66.708417 78.021581 -18.615364 -2216.014 0 1273400 -2216.0143 -2216.0143 12.575682 24.275674 9.3494519 4.1019214 -2216.0143 0 1273500 -2216.0143 -2216.0143 -2.0830167 -18.395053 12.061124 0.084878197 -2216.0143 0 1273600 -2216.0143 -2216.0143 0.18303937 -0.68452982 -1.5916824 2.8253303 -2216.0143 0 1273700 -2216.0143 -2216.0143 -0.76904929 -1.4519092 0.064188555 -0.91942726 -2216.0143 0 1273800 -2216.0143 -2216.0143 -1.4296185 -1.098323 -3.7880867 0.59755419 -2216.0143 0 1273900 -2216.0143 -2216.0143 -0.00041723646 0.21166012 -0.2856169 0.072705076 -2216.0143 0 1274000 -2216.0143 -2216.0143 -0.17696335 -0.52812825 0.041724935 -0.044486718 -2216.0143 0 1274100 -2216.0143 -2216.0143 0.070795295 0.058911801 0.068710577 0.084763508 -2216.0143 0 1274168 -2216.0143 -2216.0143 -0.013021861 -0.053072407 -0.037198708 0.051205531 -2216.0143 0 Loop time of 2.03235 on 1 procs for 950 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 = -2215.99694837 -2216.01428948 -2216.01428948 Force two-norm initial, final = 7.65897 8.52735e-05 Force max component initial, final = 7.22932 5.04556e-05 Final line search alpha, max atom move = 1 5.04556e-05 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5332 | 1.5332 | 1.5332 | 0.0 | 75.44 Neigh | 0.22349 | 0.22349 | 0.22349 | 0.0 | 11.00 Comm | 0.078181 | 0.078181 | 0.078181 | 0.0 | 3.85 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.05 Other | | 0.1961 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 196 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274168 -2216.6336 -2216.6336 -3387.6157 1380.3473 -1305.9788 -10237.216 -2216.6336 0 1274200 -2216.6629 -2216.6629 -131.53196 22.291919 -227.00409 -189.8837 -2216.6629 0 1274300 -2216.6653 -2216.6653 -83.92065 -35.041833 -123.69299 -93.027125 -2216.6653 0 1274400 -2216.6655 -2216.6655 -12.157396 -23.9858 14.026767 -26.513157 -2216.6655 0 1274500 -2216.6655 -2216.6655 -5.3484549 18.136604 -35.867164 1.6851953 -2216.6655 0 1274600 -2216.6655 -2216.6655 0.92254149 2.1684813 -1.2845273 1.8836705 -2216.6655 0 1274700 -2216.6655 -2216.6655 0.032690542 -0.33671839 0.19657776 0.23821226 -2216.6655 0 1274800 -2216.6655 -2216.6655 0.036952688 0.16502821 -0.049360582 -0.004809567 -2216.6655 0 1274900 -2216.6655 -2216.6655 0.080398392 0.29255805 -0.11070181 0.059338936 -2216.6655 0 1275000 -2216.6655 -2216.6655 0.0021705034 0.0014360977 0.002158249 0.0029171635 -2216.6655 0 1275100 -2216.6655 -2216.6655 0.00020860519 0.00036277647 0.00014424596 0.00011879313 -2216.6655 0 1275200 -2216.6655 -2216.6655 6.6134976e-07 4.8165228e-08 1.9468161e-06 -1.0932027e-08 -2216.6655 0 1275218 -2216.6655 -2216.6655 -5.9315051e-07 1.3749038e-06 -3.5299476e-06 3.7559221e-07 -2216.6655 0 Loop time of 2.8187 on 1 procs for 1050 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 = -2216.63358344 -2216.66546472 -2216.66546472 Force two-norm initial, final = 10.3151 3.62512e-09 Force max component initial, final = 9.73269 3.35525e-09 Final line search alpha, max atom move = 1 3.35525e-09 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0601 | 2.0601 | 2.0601 | 0.0 | 73.09 Neigh | 0.36093 | 0.36093 | 0.36093 | 0.0 | 12.80 Comm | 0.1209 | 0.1209 | 0.1209 | 0.0 | 4.29 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.01 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.04 Other | | 0.2753 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59753 ave 59753 max 59753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59753 Ave neighs/atom = 515.112 Neighbor list builds = 258 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275218 -2217.4357 -2217.4357 -4178.3128 1663.5962 -1623.825 -12574.709 -2217.4357 0 1275300 -2217.484 -2217.484 94.789151 -306.12626 470.83378 119.65993 -2217.484 0 1275400 -2217.4849 -2217.4849 8.9456054 -23.94289 6.6253488 44.154358 -2217.4849 0 1275500 -2217.4849 -2217.4849 2.262239 -5.1493557 6.26484 5.6712327 -2217.4849 0 1275600 -2217.4849 -2217.4849 -27.181399 -44.86907 -22.082593 -14.592533 -2217.4849 0 1275661 -2217.4849 -2217.4849 -0.0054279899 -0.070247174 -0.00086591868 0.054829123 -2217.4849 0 Loop time of 1.40187 on 1 procs for 443 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 = -2217.43572483 -2217.48489841 -2217.48489841 Force two-norm initial, final = 12.6727 9.57349e-05 Force max component initial, final = 11.9521 6.67455e-05 Final line search alpha, max atom move = 1 6.67455e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87779 | 0.87779 | 0.87779 | 0.0 | 62.62 Neigh | 0.32253 | 0.32253 | 0.32253 | 0.0 | 23.01 Comm | 0.080127 | 0.080127 | 0.080127 | 0.0 | 5.72 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.04 Other | | 0.1208 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59759 ave 59759 max 59759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59759 Ave neighs/atom = 515.164 Neighbor list builds = 216 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275661 -2218.3846 -2218.3846 -4840.9514 1999.367 -1936.6686 -14585.553 -2218.3846 0 1275700 -2218.447 -2218.447 -217.04933 -1153.7067 -122.70138 625.26008 -2218.447 0 1275800 -2218.4513 -2218.4513 -40.80879 -114.34503 46.076888 -54.158225 -2218.4513 0 1275900 -2218.4514 -2218.4514 -34.565177 -44.111606 -78.35199 18.768066 -2218.4514 0 1276000 -2218.4514 -2218.4514 -3.5059665 -14.079973 2.7117177 0.8503556 -2218.4514 0 1276100 -2218.4514 -2218.4514 1.290629 0.35926312 2.1683675 1.3442563 -2218.4514 0 1276200 -2218.4514 -2218.4514 0.1065937 0.22353172 0.054799888 0.041449493 -2218.4514 0 1276300 -2218.4514 -2218.4514 0.12418363 0.35208515 -0.063711908 0.084177641 -2218.4514 0 1276400 -2218.4514 -2218.4514 0.12807689 -0.014612569 -0.19693312 0.59577635 -2218.4514 0 1276472 -2218.4514 -2218.4514 -0.0012997583 -0.028283831 0.021225775 0.0031587809 -2218.4514 0 Loop time of 2.0344 on 1 procs for 811 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 = -2218.38460951 -2218.45137069 -2218.45137069 Force two-norm initial, final = 14.7107 3.49724e-05 Force max component initial, final = 13.8593 2.68641e-05 Final line search alpha, max atom move = 1 2.68641e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4399 | 1.4399 | 1.4399 | 0.0 | 70.78 Neigh | 0.31027 | 0.31027 | 0.31027 | 0.0 | 15.25 Comm | 0.069466 | 0.069466 | 0.069466 | 0.0 | 3.41 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.0092704 | 0.0092704 | 0.0092704 | 0.0 | 0.46 Other | | 0.2053 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 218 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276472 -2219.4414 -2219.4414 -5309.5473 2176.5805 -2331.6446 -15773.578 -2219.4414 0 1276500 -2219.514 -2219.514 -505.57537 994.01998 -1701.0699 -809.67619 -2219.514 0 1276600 -2219.5212 -2219.5212 215.39792 -650.96139 211.24106 1085.9141 -2219.5212 0 1276700 -2219.5213 -2219.5213 -4.2100969 -1.2454454 -7.6838874 -3.7009578 -2219.5213 0 1276800 -2219.5213 -2219.5213 -1.6718365 -1.8393092 -2.0846174 -1.0915829 -2219.5213 0 1276900 -2219.5213 -2219.5213 -0.012212412 -1.1295628 1.7032545 -0.61032891 -2219.5213 0 1277000 -2219.5213 -2219.5213 0.1068266 0.40684946 0.0040525274 -0.090422184 -2219.5213 0 1277100 -2219.5213 -2219.5213 0.080906726 -0.14629715 0.27631426 0.11270306 -2219.5213 0 1277200 -2219.5213 -2219.5213 0.0080041641 0.0033688553 0.01326499 0.0073786466 -2219.5213 0 1277300 -2219.5213 -2219.5213 1.6479538e-05 2.2011687e-05 9.9325123e-06 1.7494415e-05 -2219.5213 0 1277383 -2219.5213 -2219.5213 1.8507222e-07 1.7180164e-07 8.4133624e-08 2.9928139e-07 -2219.5213 0 Loop time of 2.00557 on 1 procs for 911 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 = -2219.44143157 -2219.5213287 -2219.5213287 Force two-norm initial, final = 15.9493 4.75656e-10 Force max component initial, final = 14.9831 2.84296e-10 Final line search alpha, max atom move = 1 2.84296e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4685 | 1.4685 | 1.4685 | 0.0 | 73.22 Neigh | 0.30301 | 0.30301 | 0.30301 | 0.0 | 15.11 Comm | 0.058225 | 0.058225 | 0.058225 | 0.0 | 2.90 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.05 Other | | 0.1746 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 178 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277383 -2220.5309 -2220.5309 -5408.5211 2294.7584 -2564.9026 -15955.419 -2220.5309 0 1277400 -2220.6015 -2220.6015 1289.3691 1770.4568 650.53076 1447.1198 -2220.6015 0 1277500 -2220.6131 -2220.6131 -25.755737 23.643261 9.8622114 -110.77268 -2220.6131 0 1277600 -2220.6132 -2220.6132 43.244095 -8.6417939 54.842492 83.531587 -2220.6132 0 1277700 -2220.6132 -2220.6132 2.6495616 -3.5072762 -1.0492708 12.505232 -2220.6132 0 1277800 -2220.6132 -2220.6132 -0.33120875 0.41150037 0.5540837 -1.9592103 -2220.6132 0 1277900 -2220.6132 -2220.6132 0.67509743 0.085343553 1.8453738 0.094574945 -2220.6132 0 1278000 -2220.6132 -2220.6132 -0.026822825 -0.13928836 -0.01659062 0.075410501 -2220.6132 0 1278062 -2220.6132 -2220.6132 0.016725284 -0.22546638 0.15186239 0.12377984 -2220.6132 0 Loop time of 1.36556 on 1 procs for 679 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 = -2220.53087342 -2220.61319778 -2220.61319778 Force two-norm initial, final = 16.1719 0.000296879 Force max component initial, final = 15.1503 0.000213981 Final line search alpha, max atom move = 1 0.000213981 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90048 | 0.90048 | 0.90048 | 0.0 | 65.94 Neigh | 0.27893 | 0.27893 | 0.27893 | 0.0 | 20.43 Comm | 0.056109 | 0.056109 | 0.056109 | 0.0 | 4.11 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.05 Other | | 0.1292 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 222 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278062 -2221.5288 -2221.5288 -4794.9877 2387.6006 -2626.2335 -14146.33 -2221.5288 0 1278100 -2221.5905 -2221.5905 -411.6486 587.60111 -588.41819 -1234.1287 -2221.5905 0 1278200 -2221.595 -2221.595 -122.66512 -235.75815 -75.120974 -57.11624 -2221.595 0 1278300 -2221.595 -2221.595 18.871793 -4.5315034 37.183168 23.963715 -2221.595 0 1278400 -2221.5951 -2221.5951 5.1243261 1.5502197 10.289434 3.5333247 -2221.5951 0 1278500 -2221.5951 -2221.5951 -30.317268 -11.134332 -28.107711 -51.709761 -2221.5951 0 1278600 -2221.5951 -2221.5951 2.2443855 3.4916208 0.22704173 3.0144941 -2221.5951 0 1278700 -2221.5951 -2221.5951 0.1683057 0.58094445 -0.0063411836 -0.069686159 -2221.5951 0 1278732 -2221.5951 -2221.5951 -0.082360929 -0.36172938 -0.17231377 0.28696036 -2221.5951 0 Loop time of 1.81239 on 1 procs for 670 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 = -2221.52883943 -2221.59506325 -2221.59506325 Force two-norm initial, final = 14.4592 0.000541836 Force max component initial, final = 13.4276 0.000343188 Final line search alpha, max atom move = 1 0.000343188 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1851 | 1.1851 | 1.1851 | 0.0 | 65.39 Neigh | 0.42414 | 0.42414 | 0.42414 | 0.0 | 23.40 Comm | 0.064391 | 0.064391 | 0.064391 | 0.0 | 3.55 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.04 Other | | 0.1377 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 230 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278732 -2222.253 -2222.253 -3459.3302 2301.6219 -2502.6233 -10176.989 -2222.253 0 1278800 -2222.2862 -2222.2862 -26.951835 281.55442 -243.08254 -119.32739 -2222.2862 0 1278900 -2222.2874 -2222.2874 4.1897289 -0.79800125 1.2913298 12.075858 -2222.2874 0 1279000 -2222.2874 -2222.2874 -5.8346741 -6.4024772 4.1959893 -15.297534 -2222.2874 0 1279100 -2222.2874 -2222.2874 6.5073765 9.1481867 9.5186995 0.85524316 -2222.2874 0 1279200 -2222.2874 -2222.2874 -4.8004198 -1.8195583 -5.762146 -6.8195552 -2222.2874 0 1279300 -2222.2874 -2222.2874 -0.20682728 -0.047248698 -0.42482587 -0.14840728 -2222.2874 0 1279400 -2222.2874 -2222.2874 0.022088857 0.032368327 0.0014332164 0.032465029 -2222.2874 0 1279500 -2222.2874 -2222.2874 -0.013563456 -0.013912379 -0.01404844 -0.012729548 -2222.2874 0 1279510 -2222.2874 -2222.2874 8.0684899e-06 8.3471827e-05 -1.9679228e-05 -3.9587129e-05 -2222.2874 0 Loop time of 2.25954 on 1 procs for 778 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 = -2222.25295422 -2222.28742257 -2222.28742257 Force two-norm initial, final = 10.6235 1.68594e-06 Force max component initial, final = 9.65694 3.55084e-07 Final line search alpha, max atom move = 1 3.55084e-07 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5534 | 1.5534 | 1.5534 | 0.0 | 68.75 Neigh | 0.4385 | 0.4385 | 0.4385 | 0.0 | 19.41 Comm | 0.078183 | 0.078183 | 0.078183 | 0.0 | 3.46 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.04 Other | | 0.1884 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 197 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279510 -2222.5026 -2222.5026 -1102.6331 2139.0887 -2091.8136 -3355.1743 -2222.5026 0 1279600 -2222.508 -2222.508 -165.28576 -153.49252 -97.718345 -244.64641 -2222.508 0 1279700 -2222.508 -2222.508 -17.840223 -42.412761 -9.176291 -1.9316166 -2222.508 0 1279800 -2222.5081 -2222.5081 -15.111286 9.7147609 -39.479835 -15.568784 -2222.5081 0 1279900 -2222.5081 -2222.5081 -7.005659 -14.941477 -5.3842353 -0.69126506 -2222.5081 0 1280000 -2222.5081 -2222.5081 -0.12707273 -0.15456143 -0.10822621 -0.11843057 -2222.5081 0 1280100 -2222.5081 -2222.5081 -0.0012490629 0.0017650816 -0.0018332772 -0.0036789931 -2222.5081 0 1280200 -2222.5081 -2222.5081 -0.00074185372 -0.0020728023 0.00057673805 -0.00072949696 -2222.5081 0 1280300 -2222.5081 -2222.5081 6.5871359e-08 4.7011631e-08 8.1690438e-08 6.8912009e-08 -2222.5081 0 1280363 -2222.5081 -2222.5081 5.7722425e-08 8.1604687e-08 -4.9365919e-09 9.649918e-08 -2222.5081 0 Loop time of 1.8307 on 1 procs for 853 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 = -2222.50261148 -2222.50807011 -2222.50807011 Force two-norm initial, final = 4.43259 1.21645e-10 Force max component initial, final = 3.18304 9.15505e-11 Final line search alpha, max atom move = 1 9.15505e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.271 | 1.271 | 1.271 | 0.0 | 69.43 Neigh | 0.28275 | 0.28275 | 0.28275 | 0.0 | 15.44 Comm | 0.085341 | 0.085341 | 0.085341 | 0.0 | 4.66 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.05 Other | | 0.1904 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59774 ave 59774 max 59774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59774 Ave neighs/atom = 515.293 Neighbor list builds = 218 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280363 -2222.1468 -2222.1468 1911.4375 1711.236 -1294.9242 5318.0006 -2222.1468 0 1280400 -2222.1565 -2222.1565 -283.94915 -168.8523 -150.7899 -532.20525 -2222.1565 0 1280500 -2222.1571 -2222.1571 -55.838917 -183.78346 17.852373 -1.5856669 -2222.1571 0 1280600 -2222.1571 -2222.1571 -13.438257 -22.736177 12.858191 -30.436785 -2222.1571 0 1280700 -2222.1571 -2222.1571 -0.61981693 0.02909195 -0.98313116 -0.90541157 -2222.1571 0 1280800 -2222.1571 -2222.1571 -0.79208394 -0.88990868 -1.4816739 -0.0046692151 -2222.1571 0 1280900 -2222.1571 -2222.1571 -0.0064993583 -0.087792405 -0.013409961 0.081704291 -2222.1571 0 1280929 -2222.1571 -2222.1571 0.085470576 0.061116569 0.13463705 0.060658112 -2222.1571 0 Loop time of 1.23124 on 1 procs for 566 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 = -2222.14681179 -2222.15714371 -2222.15714371 Force two-norm initial, final = 5.71702 0.000173488 Force max component initial, final = 5.04483 0.000127741 Final line search alpha, max atom move = 1 0.000127741 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82293 | 0.82293 | 0.82293 | 0.0 | 66.84 Neigh | 0.25263 | 0.25263 | 0.25263 | 0.0 | 20.52 Comm | 0.049714 | 0.049714 | 0.049714 | 0.0 | 4.04 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.08 Other | | 0.1048 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 222 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280929 -2221.2256 -2221.2256 4816.3139 1026.2118 -475.92807 13898.658 -2221.2256 0 1281000 -2221.2808 -2221.2808 -882.74567 -1118.2359 -250.99184 -1279.0092 -2221.2808 0 1281100 -2221.2823 -2221.2823 40.059642 96.990455 29.052176 -5.8637032 -2221.2823 0 1281200 -2221.2824 -2221.2824 -4.1915457 -2.7071237 -5.131009 -4.7365045 -2221.2824 0 1281300 -2221.2824 -2221.2824 2.1257999 2.2126425 6.2020698 -2.0373127 -2221.2824 0 1281400 -2221.2824 -2221.2824 1.4126199 -2.4472817 3.6263014 3.0588401 -2221.2824 0 1281500 -2221.2824 -2221.2824 0.48258889 0.3353714 -0.04988341 1.1622787 -2221.2824 0 1281600 -2221.2824 -2221.2824 0.013504818 0.012199043 0.019201188 0.009114223 -2221.2824 0 1281700 -2221.2824 -2221.2824 5.1882982e-05 5.0013215e-05 5.2623531e-05 5.3012201e-05 -2221.2824 0 1281729 -2221.2824 -2221.2824 -1.33444e-05 -9.8472671e-06 -7.3998476e-06 -2.2786085e-05 -2221.2824 0 Loop time of 2.33812 on 1 procs for 800 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 = -2221.2255903 -2221.28236217 -2221.28236217 Force two-norm initial, final = 13.8839 2.58177e-08 Force max component initial, final = 13.1862 2.16167e-08 Final line search alpha, max atom move = 1 2.16167e-08 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7447 | 1.7447 | 1.7447 | 0.0 | 74.62 Neigh | 0.25365 | 0.25365 | 0.25365 | 0.0 | 10.85 Comm | 0.10562 | 0.10562 | 0.10562 | 0.0 | 4.52 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.04 Other | | 0.2331 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59780 ave 59780 max 59780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59780 Ave neighs/atom = 515.345 Neighbor list builds = 195 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281729 -2219.935 -2219.935 7006.5536 217.2627 303.14618 20499.252 -2219.935 0 1281800 -2220.0476 -2220.0476 -569.69465 -272.60061 34.213962 -1470.6973 -2220.0476 0 1281900 -2220.0498 -2220.0498 -96.459661 -22.523114 -39.056376 -227.79949 -2220.0498 0 1282000 -2220.0498 -2220.0498 29.655973 10.701603 -10.187354 88.453671 -2220.0498 0 1282100 -2220.0498 -2220.0498 0.93729601 -4.8942729 -9.0099952 16.716156 -2220.0498 0 1282200 -2220.0498 -2220.0498 1.3886426 17.702671 5.4672861 -19.004029 -2220.0498 0 1282300 -2220.0498 -2220.0498 -0.09406411 -0.079337731 -0.081673943 -0.12118066 -2220.0498 0 1282315 -2220.0498 -2220.0498 -0.032078751 -0.032297835 -0.14748851 0.083550091 -2220.0498 0 Loop time of 1.83174 on 1 procs for 586 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 = -2219.93504586 -2220.04983854 -2220.04983854 Force two-norm initial, final = 20.3908 0.000172952 Force max component initial, final = 19.4537 0.000140017 Final line search alpha, max atom move = 1 0.000140017 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0577 | 1.0577 | 1.0577 | 0.0 | 57.74 Neigh | 0.56868 | 0.56868 | 0.56868 | 0.0 | 31.05 Comm | 0.051453 | 0.051453 | 0.051453 | 0.0 | 2.81 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.03 Other | | 0.1531 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59781 ave 59781 max 59781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59781 Ave neighs/atom = 515.353 Neighbor list builds = 265 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282315 -2218.5011 -2218.5011 8147.0004 -526.14676 760.45918 24206.689 -2218.5011 0 1282400 -2218.652 -2218.652 243.10634 714.96014 30.529052 -16.170186 -2218.652 0 1282500 -2218.6537 -2218.6537 -68.178065 1.9172688 -180.11133 -26.340135 -2218.6537 0 1282600 -2218.6537 -2218.6537 5.6492299 4.7270853 4.6646873 7.5559172 -2218.6537 0 1282700 -2218.6537 -2218.6537 -1.5332225 -2.077969 -0.87784325 -1.6438551 -2218.6537 0 1282800 -2218.6537 -2218.6537 -0.15106979 -0.10206152 -0.23073033 -0.12041753 -2218.6537 0 1282877 -2218.6537 -2218.6537 -0.0071774076 -0.0015164909 -0.0073119773 -0.012703755 -2218.6537 0 Loop time of 2.22972 on 1 procs for 562 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.50113103 -2218.65371591 -2218.65371591 Force two-norm initial, final = 24.0621 1.64287e-05 Force max component initial, final = 22.9811 1.20597e-05 Final line search alpha, max atom move = 1 1.20597e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5878 | 1.5878 | 1.5878 | 0.0 | 71.21 Neigh | 0.4425 | 0.4425 | 0.4425 | 0.0 | 19.85 Comm | 0.062206 | 0.062206 | 0.062206 | 0.0 | 2.79 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.00 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.03 Other | | 0.1364 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59789 ave 59789 max 59789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59789 Ave neighs/atom = 515.422 Neighbor list builds = 206 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282877 -2217.0895 -2217.0895 8303.7895 -1044.6496 982.4656 24973.552 -2217.0895 0 1282900 -2217.2328 -2217.2328 -304.28266 -422.29078 5.4143654 -495.97155 -2217.2328 0 1283000 -2217.2485 -2217.2485 -35.104985 -26.538357 -27.766543 -51.010054 -2217.2485 0 1283100 -2217.2486 -2217.2486 9.4780457 8.639592 8.3556511 11.438894 -2217.2486 0 1283200 -2217.2486 -2217.2486 -27.841276 -46.322185 -15.084777 -22.116865 -2217.2486 0 1283300 -2217.2486 -2217.2486 -5.1114116 -2.7800596 0.87429648 -13.428472 -2217.2486 0 1283400 -2217.2486 -2217.2486 -0.045001135 -0.033510952 -0.046543579 -0.054948875 -2217.2486 0 1283500 -2217.2486 -2217.2486 0.10142723 0.091331672 0.1240768 0.088873205 -2217.2486 0 1283600 -2217.2486 -2217.2486 -1.1597064e-07 1.8230152e-06 -1.4707878e-06 -7.0013929e-07 -2217.2486 0 1283700 -2217.2486 -2217.2486 -6.4137598e-07 -2.4146599e-06 -5.1900702e-07 1.0095389e-06 -2217.2486 0 1283731 -2217.2486 -2217.2486 6.1630483e-08 5.1797641e-08 2.5210653e-07 -1.1901272e-07 -2217.2486 0 Loop time of 1.88262 on 1 procs for 854 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 = -2217.08950599 -2217.24858943 -2217.24858943 Force two-norm initial, final = 24.8334 3.052e-10 Force max component initial, final = 23.7203 2.39558e-10 Final line search alpha, max atom move = 1 2.39558e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3402 | 1.3402 | 1.3402 | 0.0 | 71.19 Neigh | 0.22713 | 0.22713 | 0.22713 | 0.0 | 12.06 Comm | 0.084244 | 0.084244 | 0.084244 | 0.0 | 4.47 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.05 Other | | 0.2299 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59769 ave 59769 max 59769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59769 Ave neighs/atom = 515.25 Neighbor list builds = 179 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 : 1283731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283731 -2215.791 -2215.791 7877.6427 -1363.9517 1032.3301 23964.55 -2215.791 0 1283800 -2215.9326 -2215.9326 -967.93191 -933.19621 -1909.889 -60.7105 -2215.9326 0 1283900 -2215.9347 -2215.9347 -32.632148 -16.362689 -18.990383 -62.543371 -2215.9347 0 1284000 -2215.9348 -2215.9348 11.34898 5.2719646 10.718709 18.056268 -2215.9348 0 1284100 -2215.9348 -2215.9348 26.255931 26.363825 11.902046 40.501923 -2215.9348 0 1284200 -2215.9348 -2215.9348 2.3413591 0.52808737 1.6115381 4.8844517 -2215.9348 0 1284300 -2215.9348 -2215.9348 0.037312711 -0.18763401 -0.0041488394 0.30372098 -2215.9348 0 1284400 -2215.9348 -2215.9348 0.006041361 0.005654355 0.0058353777 0.0066343504 -2215.9348 0 1284457 -2215.9348 -2215.9348 -9.7797187e-05 -0.010982199 -0.014424694 0.025113501 -2215.9348 0 Loop time of 2.08519 on 1 procs for 726 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 = -2215.79100335 -2215.93479009 -2215.93479009 Force two-norm initial, final = 23.8261 2.97474e-05 Force max component initial, final = 22.7731 2.38641e-05 Final line search alpha, max atom move = 1 2.38641e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.363 | 1.363 | 1.363 | 0.0 | 65.37 Neigh | 0.39119 | 0.39119 | 0.39119 | 0.0 | 18.76 Comm | 0.089425 | 0.089425 | 0.089425 | 0.0 | 4.29 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.05 Other | | 0.2404 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59789 ave 59789 max 59789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59789 Ave neighs/atom = 515.422 Neighbor list builds = 231 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284457 -2216.4837 -2216.4837 -3016.9539 -599.67015 708.0878 -9159.2793 -2216.4837 0 1284500 -2216.5076 -2216.5076 -142.95155 191.04763 -404.44103 -215.46124 -2216.5076 0 1284600 -2216.5088 -2216.5088 -13.786285 -29.902801 -34.338607 22.882552 -2216.5088 0 1284700 -2216.5088 -2216.5088 1.315772 -59.686935 86.222412 -22.588162 -2216.5088 0 1284800 -2216.5088 -2216.5088 0.70758635 1.6215565 -0.43824147 0.93944397 -2216.5088 0 1284900 -2216.5088 -2216.5088 0.097286279 0.054368449 0.25083052 -0.013340133 -2216.5088 0 1285000 -2216.5088 -2216.5088 -0.55114367 -0.41024739 -0.90935389 -0.33382973 -2216.5088 0 1285100 -2216.5088 -2216.5088 -0.0058485243 -0.013988284 -0.11293213 0.10937484 -2216.5088 0 1285200 -2216.5088 -2216.5088 0.0019844715 0.0071255957 -0.0043887402 0.0032165589 -2216.5088 0 1285300 -2216.5088 -2216.5088 -5.1568405e-07 1.0109866e-06 5.4196055e-07 -3.0999993e-06 -2216.5088 0 1285386 -2216.5088 -2216.5088 1.4494515e-07 3.2072568e-07 1.4462573e-07 -3.0515955e-08 -2216.5088 0 Loop time of 2.42839 on 1 procs for 929 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 = -2216.48368004 -2216.50883314 -2216.50883314 Force two-norm initial, final = 9.12615 3.41742e-10 Force max component initial, final = 8.70813 3.04866e-10 Final line search alpha, max atom move = 1 3.04866e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7619 | 1.7619 | 1.7619 | 0.0 | 72.55 Neigh | 0.29375 | 0.29375 | 0.29375 | 0.0 | 12.10 Comm | 0.095538 | 0.095538 | 0.095538 | 0.0 | 3.93 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.04 Other | | 0.2759 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 188 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285386 -2215.2304 -2215.2304 6861.1718 -1760.7553 1205.4517 21138.819 -2215.2304 0 1285400 -2215.3238 -2215.3238 -3840.1852 159.99089 -8434.7667 -3245.7796 -2215.3238 0 1285500 -2215.3438 -2215.3438 -210.2877 556.08048 -137.02294 -1049.9206 -2215.3438 0 1285600 -2215.3443 -2215.3443 25.347224 -0.91990382 35.891377 41.070198 -2215.3443 0 1285700 -2215.3444 -2215.3444 40.757213 11.097439 54.520483 56.653718 -2215.3444 0 1285800 -2215.3444 -2215.3444 -1.8974341 -0.88694578 -2.5651354 -2.2402211 -2215.3444 0 1285900 -2215.3444 -2215.3444 -0.070666779 -0.020753955 -0.20290075 0.011654368 -2215.3444 0 1286000 -2215.3444 -2215.3444 -0.0011624947 -0.0031048451 0.0027237398 -0.0031063789 -2215.3444 0 1286094 -2215.3444 -2215.3444 -1.9579259e-05 -0.00086964901 0.00066966451 0.00014124672 -2215.3444 0 Loop time of 2.28186 on 1 procs for 708 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 = -2215.23036233 -2215.34436841 -2215.34436841 Force two-norm initial, final = 21.0715 1.05685e-06 Force max component initial, final = 20.0933 8.27067e-07 Final line search alpha, max atom move = 1 8.27067e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5123 | 1.5123 | 1.5123 | 0.0 | 66.28 Neigh | 0.52599 | 0.52599 | 0.52599 | 0.0 | 23.05 Comm | 0.058711 | 0.058711 | 0.058711 | 0.0 | 2.57 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.04 Other | | 0.1838 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 259 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286094 -2214.2552 -2214.2552 6034.5715 -1577.3034 1129.0562 18551.962 -2214.2552 0 1286100 -2214.313 -2214.313 -601.29703 -537.59883 739.73461 -2006.0269 -2214.313 0 1286200 -2214.3419 -2214.3419 -0.56467529 -211.47036 -182.53775 392.31408 -2214.3419 0 1286300 -2214.3422 -2214.3422 -44.173707 -28.642786 -62.501338 -41.376998 -2214.3422 0 1286400 -2214.3423 -2214.3423 -3.7508216 -3.8061416 -7.5500198 0.10369666 -2214.3423 0 1286500 -2214.3423 -2214.3423 2.6871138 3.7700038 3.1938867 1.097451 -2214.3423 0 1286600 -2214.3423 -2214.3423 2.0972192 3.7054507 3.5040069 -0.91779984 -2214.3423 0 1286700 -2214.3423 -2214.3423 -0.45636292 -0.88485441 0.71575127 -1.1999856 -2214.3423 0 1286800 -2214.3423 -2214.3423 -0.33462045 -0.32703092 -0.31716221 -0.35966822 -2214.3423 0 1286900 -2214.3423 -2214.3423 -0.33989135 -1.0887082 -0.041169501 0.1102036 -2214.3423 0 1287000 -2214.3423 -2214.3423 8.8020542e-05 0.078032344 -0.13467645 0.056908171 -2214.3423 0 1287048 -2214.3423 -2214.3423 -0.041472137 -0.080244386 -0.032426715 -0.011745311 -2214.3423 0 Loop time of 3.21782 on 1 procs for 954 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 = -2214.25519037 -2214.34225648 -2214.34225648 Force two-norm initial, final = 18.4817 0.000103865 Force max component initial, final = 17.6421 7.63434e-05 Final line search alpha, max atom move = 1 7.63434e-05 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4295 | 2.4295 | 2.4295 | 0.0 | 75.50 Neigh | 0.43784 | 0.43784 | 0.43784 | 0.0 | 13.61 Comm | 0.094136 | 0.094136 | 0.094136 | 0.0 | 2.93 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.04 Other | | 0.2549 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59819 ave 59819 max 59819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59819 Ave neighs/atom = 515.681 Neighbor list builds = 175 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 : 1287048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287048 -2213.4528 -2213.4528 4937.934 -1487.6115 884.68905 15416.724 -2213.4528 0 1287100 -2213.5111 -2213.5111 667.51528 389.55633 1202.9245 410.06504 -2213.5111 0 1287200 -2213.5135 -2213.5135 15.950757 28.704062 25.938753 -6.7905431 -2213.5135 0 1287300 -2213.5135 -2213.5135 -18.081456 -8.3243301 7.6023941 -53.522433 -2213.5135 0 1287400 -2213.5135 -2213.5135 -1.4619763 17.448029 0.58066797 -22.414626 -2213.5135 0 1287500 -2213.5135 -2213.5135 -0.33548816 -0.050976815 0.50907008 -1.4645577 -2213.5135 0 1287600 -2213.5135 -2213.5135 -0.66551093 -0.34772971 1.7867908 -3.4355939 -2213.5135 0 1287700 -2213.5135 -2213.5135 -0.096023927 0.13993124 -0.48649073 0.058487708 -2213.5135 0 1287800 -2213.5135 -2213.5135 -0.0028754873 -0.00089871375 -0.011757237 0.0040294885 -2213.5135 0 1287869 -2213.5135 -2213.5135 -0.0020622141 0.0053279366 -0.0047012071 -0.0068133719 -2213.5135 0 Loop time of 2.81666 on 1 procs for 821 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 = -2213.45284079 -2213.51350721 -2213.51350721 Force two-norm initial, final = 15.3654 9.79272e-06 Force max component initial, final = 14.6664 6.48172e-06 Final line search alpha, max atom move = 1 6.48172e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0155 | 2.0155 | 2.0155 | 0.0 | 71.56 Neigh | 0.40857 | 0.40857 | 0.40857 | 0.0 | 14.51 Comm | 0.11088 | 0.11088 | 0.11088 | 0.0 | 3.94 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.04 Other | | 0.2804 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59764 ave 59764 max 59764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59764 Ave neighs/atom = 515.207 Neighbor list builds = 222 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287869 -2212.8217 -2212.8217 3860.9539 -1216.4684 675.6639 12123.666 -2212.8217 0 1287900 -2212.857 -2212.857 -1200.0026 -1799.4853 -1765.8112 -34.711128 -2212.857 0 1288000 -2212.86 -2212.86 -13.071859 -64.352406 -9.6205124 34.757341 -2212.86 0 1288100 -2212.86 -2212.86 9.4953723 9.0975278 9.7816979 9.6068912 -2212.86 0 1288200 -2212.86 -2212.86 0.50488296 4.3248658 -5.7467423 2.9365254 -2212.86 0 1288300 -2212.86 -2212.86 -0.52135986 -0.17098696 -1.1437374 -0.24935522 -2212.86 0 1288388 -2212.86 -2212.86 0.028445956 0.044354622 0.054639822 -0.013656577 -2212.86 0 Loop time of 1.42299 on 1 procs for 519 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 = -2212.82174132 -2212.86001373 -2212.86001373 Force two-norm initial, final = 12.0877 0.0001201 Force max component initial, final = 11.5375 5.20105e-05 Final line search alpha, max atom move = 1 5.20105e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90258 | 0.90258 | 0.90258 | 0.0 | 63.43 Neigh | 0.31708 | 0.31708 | 0.31708 | 0.0 | 22.28 Comm | 0.074465 | 0.074465 | 0.074465 | 0.0 | 5.23 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.04 Other | | 0.1281 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 180 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288388 -2212.3591 -2212.3591 2788.7552 -1002.0964 482.66875 8885.6933 -2212.3591 0 1288400 -2212.3758 -2212.3758 -35.232432 -212.64694 209.1218 -102.17215 -2212.3758 0 1288500 -2212.3799 -2212.3799 130.40945 40.077018 -13.5758 364.72713 -2212.3799 0 1288600 -2212.38 -2212.38 12.02406 6.2392143 30.543744 -0.7107773 -2212.38 0 1288700 -2212.38 -2212.38 1.9785839 -0.10543126 3.5256874 2.5154956 -2212.38 0 1288800 -2212.38 -2212.38 -0.47879724 -0.62538272 -0.99466038 0.18365138 -2212.38 0 1288900 -2212.38 -2212.38 -0.15534899 -0.060283864 -0.25100696 -0.15475614 -2212.38 0 1289000 -2212.38 -2212.38 0.018851437 0.020451458 0.0095245431 0.02657831 -2212.38 0 1289100 -2212.38 -2212.38 -0.00037526001 -0.00037326785 -0.00037832799 -0.0003741842 -2212.38 0 1289167 -2212.38 -2212.38 -9.7238681e-08 -4.6568182e-08 -1.8403448e-07 -6.1113382e-08 -2212.38 0 Loop time of 1.74963 on 1 procs for 779 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 = -2212.35905013 -2212.37997138 -2212.37997138 Force two-norm initial, final = 8.86901 3.00729e-10 Force max component initial, final = 8.45832 1.75214e-10 Final line search alpha, max atom move = 1 1.75214e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2473 | 1.2473 | 1.2473 | 0.0 | 71.29 Neigh | 0.24494 | 0.24494 | 0.24494 | 0.0 | 14.00 Comm | 0.088241 | 0.088241 | 0.088241 | 0.0 | 5.04 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.05 Other | | 0.168 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59727 ave 59727 max 59727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59727 Ave neighs/atom = 514.888 Neighbor list builds = 173 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 : 1289167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289167 -2212.0613 -2212.0613 1820.4696 -614.09145 327.69975 5747.8005 -2212.0613 0 1289200 -2212.0697 -2212.0697 84.558673 899.66599 -114.8515 -531.13847 -2212.0697 0 1289300 -2212.0702 -2212.0702 36.159151 0.070140545 54.632655 53.774656 -2212.0702 0 1289400 -2212.0702 -2212.0702 -4.7209697 -14.311591 -5.3183996 5.4670809 -2212.0702 0 1289500 -2212.0702 -2212.0702 2.1338484 0.016948805 1.2608812 5.1237152 -2212.0702 0 1289600 -2212.0702 -2212.0702 -0.31417669 -0.28409034 -0.39520445 -0.2632353 -2212.0702 0 1289700 -2212.0702 -2212.0702 -0.38437648 0.16984567 -0.90180869 -0.42116642 -2212.0702 0 1289800 -2212.0702 -2212.0702 -0.0043618781 -0.0016018574 -0.0072541472 -0.0042296299 -2212.0702 0 1289900 -2212.0702 -2212.0702 -1.7902859e-05 -1.7355084e-05 -2.0259207e-05 -1.6094284e-05 -2212.0702 0 1289968 -2212.0702 -2212.0702 -9.7134316e-09 -1.812958e-08 1.12196e-07 -1.2320671e-07 -2212.0702 0 Loop time of 1.88435 on 1 procs for 801 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.06132961 -2212.07024824 -2212.07024824 Force two-norm initial, final = 5.73398 5.26335e-10 Force max component initial, final = 5.47244 1.22047e-10 Final line search alpha, max atom move = 1 1.22047e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3234 | 1.3234 | 1.3234 | 0.0 | 70.23 Neigh | 0.32586 | 0.32586 | 0.32586 | 0.0 | 17.29 Comm | 0.057067 | 0.057067 | 0.057067 | 0.0 | 3.03 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.05 Other | | 0.1768 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59680 ave 59680 max 59680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59680 Ave neighs/atom = 514.483 Neighbor list builds = 144 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289968 -2211.9255 -2211.9255 856.01117 -224.08029 159.15383 2632.96 -2211.9255 0 1290000 -2211.9274 -2211.9274 -157.228 211.12478 -538.65297 -144.15581 -2211.9274 0 1290100 -2211.9275 -2211.9275 0.51736881 25.100447 -26.097338 2.5489977 -2211.9275 0 1290200 -2211.9275 -2211.9275 -1.856231 0.89793319 -1.5012708 -4.9653553 -2211.9275 0 1290300 -2211.9275 -2211.9275 -0.15113643 -0.51963823 -0.046748911 0.11297786 -2211.9275 0 1290400 -2211.9275 -2211.9275 -0.07205527 0.20606997 0.0015667021 -0.42380248 -2211.9275 0 1290500 -2211.9275 -2211.9275 0.0087335216 0.044729762 -0.075595254 0.057066057 -2211.9275 0 1290559 -2211.9275 -2211.9275 0.0093373821 0.018952007 0.0048778535 0.0041822856 -2211.9275 0 Loop time of 1.63437 on 1 procs for 591 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 = -2211.92546792 -2211.9275474 -2211.9275474 Force two-norm initial, final = 2.63053 3.13647e-05 Force max component initial, final = 2.50715 1.80476e-05 Final line search alpha, max atom move = 1 1.80476e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3282 | 1.3282 | 1.3282 | 0.0 | 81.27 Neigh | 0.15585 | 0.15585 | 0.15585 | 0.0 | 9.54 Comm | 0.042047 | 0.042047 | 0.042047 | 0.0 | 2.57 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.04 Other | | 0.1074 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59656 ave 59656 max 59656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59656 Ave neighs/atom = 514.276 Neighbor list builds = 120 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290559 -2211.9508 -2211.9508 -99.96372 81.51915 -1.6581496 -379.75216 -2211.9508 0 1290600 -2211.951 -2211.951 37.915832 -81.621338 -7.4772046 202.84604 -2211.951 0 1290700 -2211.951 -2211.951 -12.635809 -8.9716289 -17.334729 -11.601068 -2211.951 0 1290800 -2211.951 -2211.951 -6.0387733 -0.67364211 -11.965081 -5.4775964 -2211.951 0 1290900 -2211.951 -2211.951 -0.005853633 0.12465578 -0.038555919 -0.10366076 -2211.951 0 1290962 -2211.951 -2211.951 0.036509661 0.089923991 0.070785731 -0.051180738 -2211.951 0 Loop time of 1.33672 on 1 procs for 403 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 = -2211.95078036 -2211.95100999 -2211.95100999 Force two-norm initial, final = 0.446237 0.000210243 Force max component initial, final = 0.361629 8.56317e-05 Final line search alpha, max atom move = 1 8.56317e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9362 | 0.9362 | 0.9362 | 0.0 | 70.04 Neigh | 0.23933 | 0.23933 | 0.23933 | 0.0 | 17.90 Comm | 0.048726 | 0.048726 | 0.048726 | 0.0 | 3.65 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.04 Other | | 0.1118 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 128 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290962 -2212.1372 -2212.1372 -1049.5549 383.74995 -172.31463 -3360.1001 -2212.1372 0 1291000 -2212.1402 -2212.1402 -30.821985 10.250706 -88.508636 -14.208026 -2212.1402 0 1291100 -2212.1405 -2212.1405 -3.4456959 32.337565 -18.936942 -23.737711 -2212.1405 0 1291200 -2212.1405 -2212.1405 -9.3142439 4.1698598 -15.959242 -16.15335 -2212.1405 0 1291300 -2212.1405 -2212.1405 0.32754529 0.3667453 1.0490718 -0.4331812 -2212.1405 0 1291400 -2212.1405 -2212.1405 0.024214886 0.044239552 0.074652997 -0.046247892 -2212.1405 0 1291500 -2212.1405 -2212.1405 0.0016555505 0.00073639188 0.0028334647 0.0013967948 -2212.1405 0 1291600 -2212.1405 -2212.1405 3.6759944e-06 -2.4138255e-05 2.3851747e-05 1.1314491e-05 -2212.1405 0 1291668 -2212.1405 -2212.1405 2.1674758e-07 4.9018015e-08 2.8399141e-07 3.172333e-07 -2212.1405 0 Loop time of 2.14254 on 1 procs for 706 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 = -2212.13715452 -2212.14047738 -2212.14047738 Force two-norm initial, final = 3.35669 7.49229e-10 Force max component initial, final = 3.19972 3.02092e-10 Final line search alpha, max atom move = 1 3.02092e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6317 | 1.6317 | 1.6317 | 0.0 | 76.16 Neigh | 0.25996 | 0.25996 | 0.25996 | 0.0 | 12.13 Comm | 0.069798 | 0.069798 | 0.069798 | 0.0 | 3.26 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.04 Other | | 0.18 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 142 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291668 -2212.4862 -2212.4862 -1950.0822 693.52597 -342.27273 -6201.5 -2212.4862 0 1291700 -2212.4965 -2212.4965 104.41273 19.411033 239.65409 54.173055 -2212.4965 0 1291800 -2212.4973 -2212.4973 247.31054 288.71772 351.54197 101.67194 -2212.4973 0 1291900 -2212.4974 -2212.4974 23.598353 41.061162 10.203333 19.530565 -2212.4974 0 1292000 -2212.4974 -2212.4974 -0.97317073 7.757028 2.2458961 -12.922436 -2212.4974 0 1292042 -2212.4974 -2212.4974 0.42871092 0.5347609 0.47249657 0.27887529 -2212.4974 0 Loop time of 0.976054 on 1 procs for 374 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.48620124 -2212.49737215 -2212.49737215 Force two-norm initial, final = 6.18833 0.00103335 Force max component initial, final = 5.90503 0.000509112 Final line search alpha, max atom move = 1 0.000509112 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62152 | 0.62152 | 0.62152 | 0.0 | 63.68 Neigh | 0.23687 | 0.23687 | 0.23687 | 0.0 | 24.27 Comm | 0.037501 | 0.037501 | 0.037501 | 0.0 | 3.84 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.04 Other | | 0.0796 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59755 ave 59755 max 59755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59755 Ave neighs/atom = 515.129 Neighbor list builds = 200 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292042 -2213.0008 -2213.0008 -2850.3411 907.29405 -478.22532 -8980.0921 -2213.0008 0 1292100 -2213.0233 -2213.0233 200.83831 108.85265 315.27999 178.3823 -2213.0233 0 1292200 -2213.0245 -2213.0245 -46.516393 -24.112611 -118.79975 3.3631779 -2213.0245 0 1292300 -2213.0245 -2213.0245 -5.6380422 -7.4416244 0.82911726 -10.301619 -2213.0245 0 1292400 -2213.0245 -2213.0245 2.9983382 1.7439036 2.9808802 4.2702307 -2213.0245 0 1292500 -2213.0245 -2213.0245 -0.046206797 4.3326702 -3.2741966 -1.197094 -2213.0245 0 1292600 -2213.0245 -2213.0245 -2.2945892 -1.6054973 -3.3331315 -1.9451387 -2213.0245 0 1292700 -2213.0245 -2213.0245 -0.013537523 -0.12371682 -0.076779078 0.15988333 -2213.0245 0 1292800 -2213.0245 -2213.0245 -9.5601519e-06 0.00013182025 0.00029777734 -0.00045827804 -2213.0245 0 1292900 -2213.0245 -2213.0245 6.4307898e-06 4.5015684e-06 7.6469476e-06 7.1438536e-06 -2213.0245 0 1292921 -2213.0245 -2213.0245 1.1857329e-06 5.2001432e-06 -1.2069942e-06 -4.3595047e-07 -2213.0245 0 Loop time of 1.7827 on 1 procs for 879 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 = -2213.0007946 -2213.02449165 -2213.02449165 Force two-norm initial, final = 8.94928 5.56984e-09 Force max component initial, final = 8.54951 4.94962e-09 Final line search alpha, max atom move = 1 4.94962e-09 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3146 | 1.3146 | 1.3146 | 0.0 | 73.74 Neigh | 0.24821 | 0.24821 | 0.24821 | 0.0 | 13.92 Comm | 0.065318 | 0.065318 | 0.065318 | 0.0 | 3.66 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.07 Other | | 0.1531 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 218 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292921 -2213.6849 -2213.6849 -3769.171 1080.002 -686.13399 -11701.381 -2213.6849 0 1293000 -2213.7247 -2213.7247 -381.56679 -507.3661 -691.13538 53.801091 -2213.7247 0 1293100 -2213.7257 -2213.7257 -61.365058 -88.530789 -46.907175 -48.657211 -2213.7257 0 1293200 -2213.7257 -2213.7257 -32.413051 -11.170061 -50.019869 -36.049223 -2213.7257 0 1293300 -2213.7257 -2213.7257 3.622389 0.71323254 8.5169229 1.6370115 -2213.7257 0 1293400 -2213.7257 -2213.7257 -0.79652317 -0.62548907 -0.49525733 -1.2688231 -2213.7257 0 1293500 -2213.7257 -2213.7257 0.088669276 -0.25866843 0.17663731 0.34803896 -2213.7257 0 1293598 -2213.7257 -2213.7257 0.0069662823 0.011353317 0.0041034257 0.0054421039 -2213.7257 0 Loop time of 2.19779 on 1 procs for 677 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 = -2213.68492571 -2213.72569413 -2213.72569413 Force two-norm initial, final = 11.6536 1.90943e-05 Force max component initial, final = 11.1379 1.08031e-05 Final line search alpha, max atom move = 1 1.08031e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6178 | 1.6178 | 1.6178 | 0.0 | 73.61 Neigh | 0.31221 | 0.31221 | 0.31221 | 0.0 | 14.21 Comm | 0.096758 | 0.096758 | 0.096758 | 0.0 | 4.40 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.04 Other | | 0.17 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59751 ave 59751 max 59751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59751 Ave neighs/atom = 515.095 Neighbor list builds = 220 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293598 -2214.5406 -2214.5406 -4635.6105 1229.2746 -847.67156 -14288.434 -2214.5406 0 1293600 -2214.5443 -2214.5443 -2336.1838 -3629.8187 -3288.1631 -90.569666 -2214.5443 0 1293700 -2214.6021 -2214.6021 148.80796 -19.594877 -48.326737 514.34549 -2214.6021 0 1293800 -2214.6024 -2214.6024 -37.682754 -43.817797 -32.720775 -36.509689 -2214.6024 0 1293900 -2214.6024 -2214.6024 5.4559262 -6.5348961 10.497106 12.405569 -2214.6024 0 1294000 -2214.6024 -2214.6024 -0.40890228 0.124562 -1.9010024 0.5497336 -2214.6024 0 1294100 -2214.6024 -2214.6024 0.015517111 -0.026000732 0.28823656 -0.2156845 -2214.6024 0 1294200 -2214.6024 -2214.6024 4.620893e-05 0.0060923947 -0.0067994064 0.00084563852 -2214.6024 0 1294266 -2214.6024 -2214.6024 2.391806e-05 1.8065862e-05 5.7356188e-05 -3.6678707e-06 -2214.6024 0 Loop time of 1.72408 on 1 procs for 668 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 = -2214.54058233 -2214.60240069 -2214.60240069 Force two-norm initial, final = 14.223 6.97453e-08 Force max component initial, final = 13.5964 5.45613e-08 Final line search alpha, max atom move = 1 5.45613e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1621 | 1.1621 | 1.1621 | 0.0 | 67.40 Neigh | 0.34222 | 0.34222 | 0.34222 | 0.0 | 19.85 Comm | 0.080565 | 0.080565 | 0.080565 | 0.0 | 4.67 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.04 Other | | 0.1383 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 Neighbor list builds = 274 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 : 1294266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294266 -2215.5654 -2215.5654 -5376.821 1320.674 -959.39456 -16491.742 -2215.5654 0 1294300 -2215.6422 -2215.6422 253.26621 327.47702 678.4569 -246.13529 -2215.6422 0 1294400 -2215.6502 -2215.6502 -207.73106 -402.98988 -239.27376 19.070462 -2215.6502 0 1294500 -2215.6503 -2215.6503 -18.805053 -62.482432 -68.981007 75.04828 -2215.6503 0 1294600 -2215.6503 -2215.6503 0.28561631 -22.520409 -23.072132 46.44939 -2215.6503 0 1294700 -2215.6503 -2215.6503 1.0478778 -1.1543051 -3.227784 7.5257225 -2215.6503 0 1294800 -2215.6503 -2215.6503 -0.59338884 0.31864854 -0.5755887 -1.5232264 -2215.6503 0 1294900 -2215.6503 -2215.6503 0.0013327607 0.0045789079 0.014653481 -0.015234107 -2215.6503 0 1295000 -2215.6503 -2215.6503 2.9506749e-06 7.4828885e-06 -8.848113e-05 8.9850267e-05 -2215.6503 0 1295100 -2215.6503 -2215.6503 6.7221811e-08 -1.7742049e-07 4.768819e-08 3.3139773e-07 -2215.6503 0 1295154 -2215.6503 -2215.6503 2.8382116e-08 -5.2430905e-08 7.0091202e-09 1.3056813e-07 -2215.6503 0 Loop time of 2.13748 on 1 procs for 888 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 = -2215.56543496 -2215.65029208 -2215.65029208 Force two-norm initial, final = 16.4197 1.62373e-10 Force max component initial, final = 15.6875 1.24203e-10 Final line search alpha, max atom move = 1 1.24203e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4473 | 1.4473 | 1.4473 | 0.0 | 67.71 Neigh | 0.38252 | 0.38252 | 0.38252 | 0.0 | 17.90 Comm | 0.094908 | 0.094908 | 0.094908 | 0.0 | 4.44 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.05 Other | | 0.2115 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 232 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295154 -2216.7456 -2216.7456 -5976.6546 1378.9227 -1014.2382 -18294.648 -2216.7456 0 1295200 -2216.8475 -2216.8475 1416.7838 902.32387 2140.4019 1207.6258 -2216.8475 0 1295300 -2216.8526 -2216.8526 -51.52124 -11.751632 -69.133985 -73.678102 -2216.8526 0 1295400 -2216.8527 -2216.8527 -18.629734 -21.591515 -46.758165 12.460479 -2216.8527 0 1295500 -2216.8527 -2216.8527 10.069766 9.1650664 11.389083 9.655148 -2216.8527 0 1295600 -2216.8527 -2216.8527 -6.0585782 -5.2688725 -4.6650056 -8.2418565 -2216.8527 0 1295700 -2216.8527 -2216.8527 0.17340684 0.40434849 -0.29650733 0.41237937 -2216.8527 0 1295800 -2216.8527 -2216.8527 0.00019634357 0.0001093871 -0.00063731058 0.0011169542 -2216.8527 0 1295900 -2216.8527 -2216.8527 -2.1951267e-05 -0.00071316522 -0.00037416159 0.001021473 -2216.8527 0 1295935 -2216.8527 -2216.8527 9.0448977e-07 8.546349e-07 1.5380955e-06 3.2073894e-07 -2216.8527 0 Loop time of 2.56377 on 1 procs for 781 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 = -2216.74562168 -2216.85271243 -2216.85271243 Force two-norm initial, final = 18.2189 2.59613e-09 Force max component initial, final = 17.3954 1.46192e-09 Final line search alpha, max atom move = 1 1.46192e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8094 | 1.8094 | 1.8094 | 0.0 | 70.58 Neigh | 0.38631 | 0.38631 | 0.38631 | 0.0 | 15.07 Comm | 0.10291 | 0.10291 | 0.10291 | 0.0 | 4.01 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.04 Other | | 0.2639 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 Neighbor list builds = 228 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295935 -2218.0443 -2218.0443 -6475.6431 1217.4715 -1071.4739 -19572.927 -2218.0443 0 1296000 -2218.1662 -2218.1662 -70.966878 -435.04744 162.38549 59.761318 -2218.1662 0 1296100 -2218.1683 -2218.1683 61.121412 -9.5147435 339.60223 -146.72325 -2218.1683 0 1296200 -2218.1684 -2218.1684 -27.005109 -52.716438 2.4847286 -30.783618 -2218.1684 0 1296300 -2218.1684 -2218.1684 -49.651069 -94.331588 -12.059291 -42.562329 -2218.1684 0 1296400 -2218.1684 -2218.1684 -0.092217553 -1.6669694 -0.24731846 1.6376352 -2218.1684 0 1296500 -2218.1684 -2218.1684 0.012670356 0.43902976 -0.81056508 0.40954638 -2218.1684 0 1296600 -2218.1684 -2218.1684 -0.30724981 -0.2320355 -0.61851749 -0.071196454 -2218.1684 0 1296700 -2218.1684 -2218.1684 -0.092566579 -0.16009024 -0.13594481 0.018335317 -2218.1684 0 1296800 -2218.1684 -2218.1684 0.00040885087 -0.00044492381 -0.0024035455 0.004075022 -2218.1684 0 1296809 -2218.1684 -2218.1684 0.00025386774 0.00014698047 0.0018464474 -0.0012318246 -2218.1684 0 Loop time of 3.04746 on 1 procs for 874 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 = -2218.04425061 -2218.16836464 -2218.16836464 Force two-norm initial, final = 19.4773 5.10478e-06 Force max component initial, final = 18.6025 1.75419e-06 Final line search alpha, max atom move = 1 1.75419e-06 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0089 | 2.0089 | 2.0089 | 0.0 | 65.92 Neigh | 0.62878 | 0.62878 | 0.62878 | 0.0 | 20.63 Comm | 0.12885 | 0.12885 | 0.12885 | 0.0 | 4.23 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.03 Other | | 0.2797 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 270 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296809 -2219.3911 -2219.3911 -6517.8652 973.75782 -980.35459 -19546.999 -2219.3911 0 1296900 -2219.5163 -2219.5163 -171.34401 -426.76795 590.46921 -677.73328 -2219.5163 0 1297000 -2219.5177 -2219.5177 -15.200831 -9.6180824 9.138154 -45.122565 -2219.5177 0 1297100 -2219.5178 -2219.5178 -12.279635 -29.010282 7.1688738 -14.997498 -2219.5178 0 1297200 -2219.5178 -2219.5178 -5.2627872 -10.811608 -7.8816949 2.9049416 -2219.5178 0 1297300 -2219.5178 -2219.5178 0.80768776 1.0238602 -0.011139017 1.4103421 -2219.5178 0 1297391 -2219.5178 -2219.5178 -0.31140094 -0.24020428 -0.27099907 -0.42299948 -2219.5178 0 Loop time of 1.37611 on 1 procs for 582 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 = -2219.39114876 -2219.51776628 -2219.51776628 Force two-norm initial, final = 19.4524 0.000553317 Force max component initial, final = 18.5692 0.000401865 Final line search alpha, max atom move = 1 0.000401865 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87854 | 0.87854 | 0.87854 | 0.0 | 63.84 Neigh | 0.35326 | 0.35326 | 0.35326 | 0.0 | 25.67 Comm | 0.047871 | 0.047871 | 0.047871 | 0.0 | 3.48 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.05 Other | | 0.09569 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 228 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297391 -2220.6614 -2220.6614 -6064.4506 509.53013 -742.77465 -17960.107 -2220.6614 0 1297400 -2220.7362 -2220.7362 3338.2098 -768.8351 10265.101 518.36369 -2220.7362 0 1297500 -2220.7677 -2220.7677 -229.92018 -721.65808 55.799916 -23.902368 -2220.7677 0 1297600 -2220.7686 -2220.7686 -100.35167 -153.94659 1.6925763 -148.80098 -2220.7686 0 1297700 -2220.7686 -2220.7686 -5.1961714 -5.1893768 -6.1099714 -4.2891659 -2220.7686 0 1297800 -2220.7686 -2220.7686 4.0899703 -0.61744737 12.130548 0.75680999 -2220.7686 0 1297900 -2220.7686 -2220.7686 -0.58361415 -0.36647856 -2.1017938 0.71742993 -2220.7686 0 1298000 -2220.7686 -2220.7686 0.3365808 0.8509531 -0.16275269 0.32154199 -2220.7686 0 1298100 -2220.7686 -2220.7686 0.10194139 0.076233644 0.13740059 0.092189949 -2220.7686 0 1298200 -2220.7686 -2220.7686 0.0077449092 0.025514065 -0.020773038 0.0184937 -2220.7686 0 1298300 -2220.7686 -2220.7686 0.00058948346 0.00084750005 0.0004282422 0.00049270813 -2220.7686 0 1298400 -2220.7686 -2220.7686 3.2427119e-06 1.9065281e-05 0.00014941245 -0.00015874959 -2220.7686 0 1298454 -2220.7686 -2220.7686 -2.334211e-07 8.6129263e-06 1.0349458e-05 -1.9662648e-05 -2220.7686 0 Loop time of 3.06718 on 1 procs for 1063 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 = -2220.66141952 -2220.76861717 -2220.76861717 Force two-norm initial, final = 17.8587 2.28156e-08 Force max component initial, final = 17.0538 1.86719e-08 Final line search alpha, max atom move = 1 1.86719e-08 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2924 | 2.2924 | 2.2924 | 0.0 | 74.74 Neigh | 0.37845 | 0.37845 | 0.37845 | 0.0 | 12.34 Comm | 0.15734 | 0.15734 | 0.15734 | 0.0 | 5.13 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.04 Other | | 0.2375 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59838 ave 59838 max 59838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59838 Ave neighs/atom = 515.845 Neighbor list builds = 246 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298454 -2221.6741 -2221.6741 -4704.665 -19.898694 -265.55351 -13828.543 -2221.6741 0 1298500 -2221.7354 -2221.7354 1340.9375 829.3403 2675.4479 518.0244 -2221.7354 0 1298600 -2221.7386 -2221.7386 -76.388538 -106.61324 -227.22336 104.67099 -2221.7386 0 1298700 -2221.7387 -2221.7387 8.3024766 -5.006151 16.055213 13.858368 -2221.7387 0 1298800 -2221.7387 -2221.7387 -28.928866 -48.712769 -14.440966 -23.632864 -2221.7387 0 1298900 -2221.7387 -2221.7387 -1.5689074 0.26900394 -1.609759 -3.3659672 -2221.7387 0 1299000 -2221.7387 -2221.7387 -0.37540491 -0.40692399 -0.38933163 -0.32995911 -2221.7387 0 1299100 -2221.7387 -2221.7387 0.016971763 -0.011847922 0.027930751 0.03483246 -2221.7387 0 1299135 -2221.7387 -2221.7387 -0.00059320358 -0.00055875578 -0.00067740337 -0.00054345158 -2221.7387 0 Loop time of 1.81578 on 1 procs for 681 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 = -2221.6741008 -2221.73868048 -2221.73868048 Force two-norm initial, final = 13.7595 1.75225e-06 Force max component initial, final = 13.1254 6.4278e-07 Final line search alpha, max atom move = 1 6.4278e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2224 | 1.2224 | 1.2224 | 0.0 | 67.32 Neigh | 0.36003 | 0.36003 | 0.36003 | 0.0 | 19.83 Comm | 0.070639 | 0.070639 | 0.070639 | 0.0 | 3.89 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.008517 | 0.008517 | 0.008517 | 0.0 | 0.47 Other | | 0.1541 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59854 ave 59854 max 59854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59854 Ave neighs/atom = 515.983 Neighbor list builds = 226 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299135 -2222.2233 -2222.2233 -2529.2112 -670.76584 370.58027 -7287.4479 -2222.2233 0 1299200 -2222.2415 -2222.2415 -544.26764 -520.60017 -659.36494 -452.83781 -2222.2415 0 1299300 -2222.242 -2222.242 -48.468938 -27.592659 -157.65986 39.845704 -2222.242 0 1299400 -2222.242 -2222.242 0.15937564 1.5782552 6.3546103 -7.4547385 -2222.242 0 1299500 -2222.2421 -2222.2421 -1.7428593 -1.3628434 -2.4083717 -1.4573627 -2222.2421 0 1299600 -2222.2421 -2222.2421 -9.8521042 -7.2870342 -14.29966 -7.9696186 -2222.2421 0 1299700 -2222.2421 -2222.2421 1.0476829 0.77966686 1.3325021 1.0308799 -2222.2421 0 1299800 -2222.2421 -2222.2421 0.02596625 0.031638303 0.069205985 -0.02294554 -2222.2421 0 1299900 -2222.2421 -2222.2421 0.011600061 0.020238447 0.036128711 -0.021566975 -2222.2421 0 1300000 -2222.2421 -2222.2421 0.0008186153 0.0010207715 -0.0012562179 0.0026912924 -2222.2421 0 1300045 -2222.2421 -2222.2421 -0.00085547571 0.00086622378 -0.0024749501 -0.00095770082 -2222.2421 0 Loop time of 1.84827 on 1 procs for 910 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 = -2222.22327878 -2222.24205545 -2222.24205545 Force two-norm initial, final = 7.31355 3.09862e-06 Force max component initial, final = 6.91478 2.348e-06 Final line search alpha, max atom move = 1 2.348e-06 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3396 | 1.3396 | 1.3396 | 0.0 | 72.48 Neigh | 0.27591 | 0.27591 | 0.27591 | 0.0 | 14.93 Comm | 0.065939 | 0.065939 | 0.065939 | 0.0 | 3.57 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.05 Other | | 0.1656 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 Neighbor list builds = 245 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300045 -2222.1748 -2222.1748 241.57155 -1444.506 1170.2853 998.93531 -2222.1748 0 1300100 -2222.1769 -2222.1769 -420.11982 -740.80148 -296.9877 -222.57029 -2222.1769 0 1300200 -2222.177 -2222.177 9.8582547 6.777932 15.180258 7.6165737 -2222.177 0 1300300 -2222.177 -2222.177 -2.3987899 -8.2110998 3.1142343 -2.0995044 -2222.177 0 1300400 -2222.177 -2222.177 1.0466041 -27.56542 18.177686 12.527546 -2222.177 0 1300500 -2222.177 -2222.177 0.63703861 2.3588337 -0.48961178 0.041893931 -2222.177 0 1300600 -2222.177 -2222.177 0.32755608 0.48446768 0.014425341 0.48377523 -2222.177 0 1300700 -2222.177 -2222.177 -0.055146813 0.0091675195 -0.22492153 0.050313574 -2222.177 0 1300800 -2222.177 -2222.177 -0.00068297169 0.0022211447 0.00083292946 -0.0051029893 -2222.177 0 1300825 -2222.177 -2222.177 0.00062909598 0.0024021133 -0.0012743351 0.00075950973 -2222.177 0 Loop time of 1.52092 on 1 procs for 780 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 = -2222.17484257 -2222.17704306 -2222.17704306 Force two-norm initial, final = 2.15453 2.74245e-06 Force max component initial, final = 1.37042 2.2791e-06 Final line search alpha, max atom move = 1 2.2791e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1052 | 1.1052 | 1.1052 | 0.0 | 72.66 Neigh | 0.22308 | 0.22308 | 0.22308 | 0.0 | 14.67 Comm | 0.056098 | 0.056098 | 0.056098 | 0.0 | 3.69 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.06 Other | | 0.1355 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59862 ave 59862 max 59862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59862 Ave neighs/atom = 516.052 Neighbor list builds = 204 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300825 -2221.5622 -2221.5622 3187.0257 -1834.7255 1994.0748 9401.7277 -2221.5622 0 1300900 -2221.5885 -2221.5885 51.382684 30.019951 77.28725 46.840851 -2221.5885 0 1301000 -2221.5891 -2221.5891 -3.3774234 -18.608757 -1.5616706 10.038158 -2221.5891 0 1301100 -2221.5892 -2221.5892 -0.47789065 3.9236095 -10.626847 5.269566 -2221.5892 0 1301200 -2221.5892 -2221.5892 0.40526776 -0.55774088 1.7119856 0.061558533 -2221.5892 0 1301300 -2221.5892 -2221.5892 0.30663226 0.40482824 0.3871599 0.12790865 -2221.5892 0 1301400 -2221.5892 -2221.5892 0.033357587 -0.033893712 0.027681747 0.10628473 -2221.5892 0 1301500 -2221.5892 -2221.5892 0.044542606 0.060472532 0.018123088 0.055032199 -2221.5892 0 1301600 -2221.5892 -2221.5892 0.0020075104 0.00016661595 -0.0089780108 0.014833926 -2221.5892 0 1301700 -2221.5892 -2221.5892 1.1236429e-05 1.0972698e-05 9.5077995e-06 1.322879e-05 -2221.5892 0 1301776 -2221.5892 -2221.5892 -1.2093172e-06 -1.8151586e-06 -1.7174138e-07 -1.6410515e-06 -2221.5892 0 Loop time of 2.23098 on 1 procs for 951 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 = -2221.56220751 -2221.58917767 -2221.58917767 Force two-norm initial, final = 9.7124 2.33749e-09 Force max component initial, final = 8.91969 1.72263e-09 Final line search alpha, max atom move = 1 1.72263e-09 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.667 | 1.667 | 1.667 | 0.0 | 74.72 Neigh | 0.26341 | 0.26341 | 0.26341 | 0.0 | 11.81 Comm | 0.096168 | 0.096168 | 0.096168 | 0.0 | 4.31 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.05 Other | | 0.2031 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 180 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 : 1301776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301776 -2220.5721 -2220.5721 5203.8715 -2322.494 2469.7776 15464.331 -2220.5721 0 1301800 -2220.634 -2220.634 -18.523012 942.90975 -67.518931 -930.95985 -2220.634 0 1301900 -2220.6398 -2220.6398 -49.693886 -122.95306 300.3366 -326.4652 -2220.6398 0 1302000 -2220.6401 -2220.6401 10.822602 19.556245 -11.750118 24.661679 -2220.6401 0 1302100 -2220.6401 -2220.6401 -0.78710371 -1.3574414 -1.348768 0.34489834 -2220.6401 0 1302200 -2220.6401 -2220.6401 -0.4251142 -0.37003926 -0.88882378 -0.016479559 -2220.6401 0 1302300 -2220.6401 -2220.6401 -0.55032816 -1.0299496 -0.20687183 -0.41416306 -2220.6401 0 1302400 -2220.6401 -2220.6401 -0.20511286 0.44416981 -1.1732032 0.11369478 -2220.6401 0 1302500 -2220.6401 -2220.6401 -0.14040441 -0.15733357 -0.25307124 -0.010808429 -2220.6401 0 1302526 -2220.6401 -2220.6401 -0.0099617339 0.013863996 -0.0040467491 -0.039702449 -2220.6401 0 Loop time of 1.8591 on 1 procs for 750 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 = -2220.57207862 -2220.64011885 -2220.64011885 Force two-norm initial, final = 15.7197 0.000136812 Force max component initial, final = 14.6741 3.76711e-05 Final line search alpha, max atom move = 1 3.76711e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.361 | 1.361 | 1.361 | 0.0 | 73.21 Neigh | 0.25435 | 0.25435 | 0.25435 | 0.0 | 13.68 Comm | 0.069107 | 0.069107 | 0.069107 | 0.0 | 3.72 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.04 Other | | 0.1737 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59838 ave 59838 max 59838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59838 Ave neighs/atom = 515.845 Neighbor list builds = 209 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302526 -2219.4217 -2219.4217 6345.6217 -2461.5521 2602.8565 18895.561 -2219.4217 0 1302600 -2219.5155 -2219.5155 34.786238 1232.7086 -280.53152 -847.81835 -2219.5155 0 1302700 -2219.518 -2219.518 27.083954 70.255923 28.340091 -17.344152 -2219.518 0 1302800 -2219.5181 -2219.5181 38.88463 55.409959 24.594825 36.649104 -2219.5181 0 1302900 -2219.5181 -2219.5181 -0.53254801 -0.10716717 -0.83738262 -0.65309425 -2219.5181 0 1303000 -2219.5181 -2219.5181 1.2669386 4.782321 -4.3663353 3.3848302 -2219.5181 0 1303080 -2219.5181 -2219.5181 -0.10471423 0.04581104 -0.17441491 -0.18553882 -2219.5181 0 Loop time of 1.678 on 1 procs for 554 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 = -2219.42169399 -2219.51808715 -2219.51808715 Force two-norm initial, final = 19.0821 0.000249191 Force max component initial, final = 17.9354 0.000176098 Final line search alpha, max atom move = 1 0.000176098 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.099 | 1.099 | 1.099 | 0.0 | 65.50 Neigh | 0.38502 | 0.38502 | 0.38502 | 0.0 | 22.95 Comm | 0.062784 | 0.062784 | 0.062784 | 0.0 | 3.74 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.04 Other | | 0.1304 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59846 ave 59846 max 59846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59846 Ave neighs/atom = 515.914 Neighbor list builds = 227 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 : 1303080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303080 -2218.2738 -2218.2738 6611.4223 -2376.025 2497.9842 19712.308 -2218.2738 0 1303100 -2218.3636 -2218.3636 -3084.1442 -1047.7504 -5368.8468 -2835.8354 -2218.3636 0 1303200 -2218.3756 -2218.3756 229.03908 15.265874 299.66811 372.18326 -2218.3756 0 1303300 -2218.376 -2218.376 83.664835 136.43544 19.098021 95.461042 -2218.376 0 1303400 -2218.376 -2218.376 25.023841 5.2686371 39.821455 29.981431 -2218.376 0 1303500 -2218.376 -2218.376 14.746311 35.62377 -18.79834 27.413505 -2218.376 0 1303600 -2218.376 -2218.376 -0.92428474 -0.78886386 0.35625138 -2.3402417 -2218.376 0 1303700 -2218.376 -2218.376 -1.2167424 -1.3945023 -0.81271807 -1.443007 -2218.376 0 1303800 -2218.376 -2218.376 0.04877239 0.070903744 0.037945242 0.037468184 -2218.376 0 1303891 -2218.376 -2218.376 0.019201014 0.02195992 0.014182999 0.021460122 -2218.376 0 Loop time of 2.31258 on 1 procs for 811 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 = -2218.27378125 -2218.37596709 -2218.37596709 Force two-norm initial, final = 19.843 3.22353e-05 Force max component initial, final = 18.7175 2.08623e-05 Final line search alpha, max atom move = 1 2.08623e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5533 | 1.5533 | 1.5533 | 0.0 | 67.17 Neigh | 0.32465 | 0.32465 | 0.32465 | 0.0 | 14.04 Comm | 0.13871 | 0.13871 | 0.13871 | 0.0 | 6.00 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.04 Other | | 0.2947 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 233 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 : 1303891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303891 -2217.2221 -2217.2221 6129.5141 -2297.7314 2228.842 18457.432 -2217.2221 0 1303900 -2217.2901 -2217.2901 -3573.2082 7205.7743 -10071.456 -7853.9431 -2217.2901 0 1304000 -2217.311 -2217.311 243.87771 -106.4446 800.28546 37.792273 -2217.311 0 1304100 -2217.3119 -2217.3119 61.07177 34.804718 51.832678 96.577913 -2217.3119 0 1304200 -2217.312 -2217.312 1.7121057 2.750316 2.9183766 -0.53237549 -2217.312 0 1304300 -2217.312 -2217.312 6.4529848 2.8705745 5.288627 11.199753 -2217.312 0 1304400 -2217.312 -2217.312 -0.42660029 0.33894427 -0.71623028 -0.90251486 -2217.312 0 1304500 -2217.312 -2217.312 -0.16994157 -0.24032017 -0.13316581 -0.13633873 -2217.312 0 1304541 -2217.312 -2217.312 0.12339584 0.065504249 0.17089942 0.13378384 -2217.312 0 Loop time of 1.78797 on 1 procs for 650 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 = -2217.22206761 -2217.3119697 -2217.3119697 Force two-norm initial, final = 18.5784 0.000260427 Force max component initial, final = 17.5328 0.00016239 Final line search alpha, max atom move = 1 0.00016239 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.176 | 1.176 | 1.176 | 0.0 | 65.77 Neigh | 0.34491 | 0.34491 | 0.34491 | 0.0 | 19.29 Comm | 0.05391 | 0.05391 | 0.05391 | 0.0 | 3.02 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.04 Other | | 0.2122 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59864 ave 59864 max 59864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59864 Ave neighs/atom = 516.069 Neighbor list builds = 221 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 : 1304541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304541 -2216.3131 -2216.3131 5393.3578 -2002.0989 1872.573 16309.599 -2216.3131 0 1304600 -2216.3807 -2216.3807 -172.70916 -485.29616 218.69763 -251.52894 -2216.3807 0 1304700 -2216.3829 -2216.3829 28.418221 32.053169 75.68325 -22.481756 -2216.3829 0 1304800 -2216.3829 -2216.3829 -7.7618747 21.030553 -5.1733318 -39.142845 -2216.3829 0 1304900 -2216.3829 -2216.3829 0.93011067 0.70316822 1.2123159 0.87484788 -2216.3829 0 1305000 -2216.3829 -2216.3829 -1.1362128 -1.6051972 -1.8102896 0.0068484991 -2216.3829 0 1305100 -2216.3829 -2216.3829 -0.56947748 -0.49258085 -0.42807245 -0.78777914 -2216.3829 0 1305101 -2216.3829 -2216.3829 0.01174275 0.12880155 -0.37943874 0.28586543 -2216.3829 0 Loop time of 1.53282 on 1 procs for 560 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 = -2216.31307338 -2216.38290137 -2216.38290137 Force two-norm initial, final = 16.3932 0.000584775 Force max component initial, final = 15.4984 0.000360673 Final line search alpha, max atom move = 1 0.000360673 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1033 | 1.1033 | 1.1033 | 0.0 | 71.98 Neigh | 0.25479 | 0.25479 | 0.25479 | 0.0 | 16.62 Comm | 0.062387 | 0.062387 | 0.062387 | 0.0 | 4.07 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.04 Other | | 0.1116 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59848 ave 59848 max 59848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59848 Ave neighs/atom = 515.931 Neighbor list builds = 199 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 : 1305101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305101 -2215.5673 -2215.5673 4487.6742 -1602.8196 1528.3799 13537.462 -2215.5673 0 1305200 -2215.6152 -2215.6152 42.734635 4.4857703 84.105527 39.612609 -2215.6152 0 1305300 -2215.6157 -2215.6157 7.4654615 10.287292 1.7032659 10.405827 -2215.6157 0 1305400 -2215.6157 -2215.6157 26.869566 2.4462946 18.93489 59.227512 -2215.6157 0 1305500 -2215.6157 -2215.6157 0.73665826 2.3660797 0.84645344 -1.0025583 -2215.6157 0 1305600 -2215.6157 -2215.6157 2.5357222 0.99505477 3.5573589 3.0547529 -2215.6157 0 1305700 -2215.6157 -2215.6157 0.9030567 0.90130313 0.79052105 1.0173459 -2215.6157 0 1305800 -2215.6157 -2215.6157 -0.96148422 -1.0066416 -0.4965604 -1.3812507 -2215.6157 0 1305900 -2215.6157 -2215.6157 0.021447373 -0.0041452169 0.037077429 0.031409908 -2215.6157 0 1306000 -2215.6157 -2215.6157 0.00032025412 0.0007365938 -0.00053790383 0.00076207238 -2215.6157 0 1306100 -2215.6157 -2215.6157 3.0864108e-06 4.9435162e-06 2.3441806e-07 4.0812982e-06 -2215.6157 0 1306186 -2215.6157 -2215.6157 -2.894939e-07 -5.6876087e-07 -3.7382723e-08 -2.6233811e-07 -2215.6157 0 Loop time of 3.0314 on 1 procs for 1085 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 = -2215.56731749 -2215.61572827 -2215.61572827 Force two-norm initial, final = 13.5934 6.40383e-10 Force max component initial, final = 12.8685 5.40835e-10 Final line search alpha, max atom move = 1 5.40835e-10 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.388 | 2.388 | 2.388 | 0.0 | 78.77 Neigh | 0.28359 | 0.28359 | 0.28359 | 0.0 | 9.35 Comm | 0.1068 | 0.1068 | 0.1068 | 0.0 | 3.52 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.04 Other | | 0.2516 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59804 ave 59804 max 59804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59804 Ave neighs/atom = 515.552 Neighbor list builds = 185 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306186 -2214.9925 -2214.9925 3440.0322 -1334.7379 1158.696 10496.138 -2214.9925 0 1306200 -2215.0162 -2215.0162 -571.61813 477.3321 -1305.4522 -886.73431 -2215.0162 0 1306300 -2215.0218 -2215.0218 44.535947 121.41962 28.671002 -16.482782 -2215.0218 0 1306400 -2215.022 -2215.022 64.226517 34.968574 57.44626 100.26472 -2215.022 0 1306500 -2215.022 -2215.022 -3.134266 10.652047 -12.911105 -7.1437409 -2215.022 0 1306600 -2215.022 -2215.022 1.3306148 -0.8762463 -1.058568 5.9266587 -2215.022 0 1306700 -2215.022 -2215.022 2.2811132 0.4218722 2.9499704 3.4714971 -2215.022 0 1306800 -2215.022 -2215.022 -0.25351423 -0.66633807 0.96109439 -1.055299 -2215.022 0 1306900 -2215.022 -2215.022 -0.068501273 -0.18070205 -0.0045044265 -0.020297339 -2215.022 0 1307000 -2215.022 -2215.022 -0.058476141 -0.11219709 -0.051153242 -0.012078095 -2215.022 0 1307021 -2215.022 -2215.022 0.010373962 0.027771558 -0.017844851 0.02119518 -2215.022 0 Loop time of 1.90612 on 1 procs for 835 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 = -2214.99253674 -2215.02199051 -2215.02199051 Force two-norm initial, final = 10.5434 3.75398e-05 Force max component initial, final = 9.98034 2.64137e-05 Final line search alpha, max atom move = 1 2.64137e-05 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2656 | 1.2656 | 1.2656 | 0.0 | 66.40 Neigh | 0.39994 | 0.39994 | 0.39994 | 0.0 | 20.98 Comm | 0.085175 | 0.085175 | 0.085175 | 0.0 | 4.47 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.05 Other | | 0.1543 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59807 ave 59807 max 59807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59807 Ave neighs/atom = 515.578 Neighbor list builds = 229 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307021 -2214.591 -2214.591 2353.0926 -1020.7135 779.60117 7300.3901 -2214.591 0 1307100 -2214.6052 -2214.6052 -137.514 -194.13889 -229.46723 11.064121 -2214.6052 0 1307200 -2214.6056 -2214.6056 -33.759507 -20.618294 -12.959104 -67.701124 -2214.6056 0 1307300 -2214.6056 -2214.6056 -1.7542316 -3.8250974 -2.2889558 0.85135842 -2214.6056 0 1307400 -2214.6056 -2214.6056 -1.0873189 -0.45014724 -1.4497868 -1.3620226 -2214.6056 0 1307500 -2214.6056 -2214.6056 0.53303654 0.5816057 0.28612153 0.7313824 -2214.6056 0 1307600 -2214.6056 -2214.6056 0.024879635 0.075356307 0.056691909 -0.057409312 -2214.6056 0 1307659 -2214.6056 -2214.6056 -0.094225914 0.17950906 -0.019638219 -0.44254859 -2214.6056 0 Loop time of 1.5476 on 1 procs for 638 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 = -2214.591001 -2214.60558302 -2214.60558302 Force two-norm initial, final = 7.34475 0.000566204 Force max component initial, final = 6.94324 0.000420895 Final line search alpha, max atom move = 1 0.000420895 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0523 | 1.0523 | 1.0523 | 0.0 | 68.00 Neigh | 0.29154 | 0.29154 | 0.29154 | 0.0 | 18.84 Comm | 0.066311 | 0.066311 | 0.066311 | 0.0 | 4.28 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.05 Other | | 0.1365 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59785 ave 59785 max 59785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59785 Ave neighs/atom = 515.388 Neighbor list builds = 165 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307659 -2214.3622 -2214.3622 1426.5107 -479.39232 450.54489 4308.3795 -2214.3622 0 1307700 -2214.3669 -2214.3669 -103.94354 -132.40473 409.66532 -589.09121 -2214.3669 0 1307800 -2214.3672 -2214.3672 5.1113106 -0.9824203 8.4935809 7.8227711 -2214.3672 0 1307900 -2214.3673 -2214.3673 -13.828611 -6.9348551 -35.034799 0.48382146 -2214.3673 0 1308000 -2214.3673 -2214.3673 0.5019693 0.81698997 0.29441214 0.39450578 -2214.3673 0 1308100 -2214.3673 -2214.3673 1.2557014e-05 0.025805558 0.001409831 -0.027177718 -2214.3673 0 1308186 -2214.3673 -2214.3673 0.20646473 0.18733306 -0.026783992 0.45884511 -2214.3673 0 Loop time of 1.3396 on 1 procs for 527 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 = -2214.36217195 -2214.36725522 -2214.36725522 Force two-norm initial, final = 4.31376 0.000478704 Force max component initial, final = 4.09826 0.000436467 Final line search alpha, max atom move = 1 0.000436467 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93403 | 0.93403 | 0.93403 | 0.0 | 69.72 Neigh | 0.23617 | 0.23617 | 0.23617 | 0.0 | 17.63 Comm | 0.047526 | 0.047526 | 0.047526 | 0.0 | 3.55 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.05 Other | | 0.1211 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59761 ave 59761 max 59761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59761 Ave neighs/atom = 515.181 Neighbor list builds = 166 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308186 -2214.3057 -2214.3057 302.83643 -147.30203 52.388151 1003.4232 -2214.3057 0 1308200 -2214.3062 -2214.3062 143.92602 328.48908 24.770678 78.518312 -2214.3062 0 1308300 -2214.3062 -2214.3062 -11.178757 4.4220709 -31.137094 -6.8212485 -2214.3062 0 1308400 -2214.3062 -2214.3062 2.5073314 5.9788581 -5.3808312 6.9239673 -2214.3062 0 1308500 -2214.3062 -2214.3062 0.28188671 1.1590247 -3.1262788 2.8129143 -2214.3062 0 1308548 -2214.3062 -2214.3062 0.17876297 0.60796611 0.12115128 -0.19282848 -2214.3062 0 Loop time of 1.00015 on 1 procs for 362 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 = -2214.30569777 -2214.30623325 -2214.30623325 Force two-norm initial, final = 1.04009 0.000920361 Force max component initial, final = 0.954581 0.000578387 Final line search alpha, max atom move = 1 0.000578387 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63128 | 0.63128 | 0.63128 | 0.0 | 63.12 Neigh | 0.22888 | 0.22888 | 0.22888 | 0.0 | 22.88 Comm | 0.031478 | 0.031478 | 0.031478 | 0.0 | 3.15 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.05 Other | | 0.1079 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308548 -2214.4208 -2214.4208 -624.95236 314.95868 -246.31031 -1943.5054 -2214.4208 0 1308600 -2214.422 -2214.422 26.060846 74.764307 95.246855 -91.828625 -2214.422 0 1308700 -2214.422 -2214.422 -7.1408849 -5.8234697 -19.608501 4.0093158 -2214.422 0 1308800 -2214.422 -2214.422 8.3655421 6.1405885 33.775732 -14.819694 -2214.422 0 1308900 -2214.422 -2214.422 -1.2749339 -0.57449729 -1.9704898 -1.2798146 -2214.422 0 1309000 -2214.422 -2214.422 -0.18192141 -0.18211839 0.046236142 -0.40988198 -2214.422 0 1309100 -2214.422 -2214.422 -0.027302124 0.012512426 -0.12043383 0.026015037 -2214.422 0 1309200 -2214.422 -2214.422 0.00070607144 0.0053745622 -0.001998174 -0.0012581738 -2214.422 0 1309300 -2214.422 -2214.422 2.4394073e-06 1.7399996e-05 -0.00012698451 0.00011690274 -2214.422 0 1309306 -2214.422 -2214.422 -0.00030640459 -0.0008085374 5.5265351e-05 -0.00016594171 -2214.422 0 Loop time of 2.1567 on 1 procs for 758 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 = -2214.42075638 -2214.42201783 -2214.42201783 Force two-norm initial, final = 1.97625 7.88715e-07 Force max component initial, final = 1.84895 7.69158e-07 Final line search alpha, max atom move = 1 7.69158e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4711 | 1.4711 | 1.4711 | 0.0 | 68.21 Neigh | 0.3683 | 0.3683 | 0.3683 | 0.0 | 17.08 Comm | 0.073409 | 0.073409 | 0.073409 | 0.0 | 3.40 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.04 Other | | 0.2428 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 178 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309306 -2214.708 -2214.708 -1658.3561 633.09495 -567.77178 -5040.3916 -2214.708 0 1309400 -2214.7151 -2214.7151 -69.822488 -59.731587 -180.67947 30.943598 -2214.7151 0 1309500 -2214.7152 -2214.7152 11.198151 16.984921 -15.884191 32.493723 -2214.7152 0 1309600 -2214.7152 -2214.7152 1.7054914 1.0056437 -0.87662002 4.9874506 -2214.7152 0 1309700 -2214.7152 -2214.7152 -0.71183573 -2.2000777 -2.2512654 2.3158359 -2214.7152 0 1309800 -2214.7152 -2214.7152 0.15501174 0.23541387 0.21590347 0.013717878 -2214.7152 0 1309900 -2214.7152 -2214.7152 -0.017470382 -0.069248331 -0.019017295 0.035854481 -2214.7152 0 1310000 -2214.7152 -2214.7152 -0.010797467 -0.0025948795 0.013918523 -0.043716045 -2214.7152 0 1310016 -2214.7152 -2214.7152 0.0064661199 0.027288467 -0.014242061 0.0063519539 -2214.7152 0 Loop time of 1.81386 on 1 procs for 710 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 = -2214.70800186 -2214.71516946 -2214.71516946 Force two-norm initial, final = 5.05324 3.12279e-05 Force max component initial, final = 4.79494 2.59562e-05 Final line search alpha, max atom move = 1 2.59562e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2734 | 1.2734 | 1.2734 | 0.0 | 70.20 Neigh | 0.29566 | 0.29566 | 0.29566 | 0.0 | 16.30 Comm | 0.059018 | 0.059018 | 0.059018 | 0.0 | 3.25 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.05 Other | | 0.1846 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 164 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310016 -2215.1681 -2215.1681 -2509.0406 985.62131 -818.89887 -7693.8443 -2215.1681 0 1310100 -2215.1854 -2215.1854 -137.50678 -188.33746 -14.128192 -210.05469 -2215.1854 0 1310200 -2215.1857 -2215.1857 4.8698261 -0.65727283 14.72721 0.53954133 -2215.1857 0 1310300 -2215.1857 -2215.1857 4.600407 7.0157369 6.6571661 0.12831787 -2215.1857 0 1310400 -2215.1857 -2215.1857 -14.608639 -24.286237 -2.609852 -16.929828 -2215.1857 0 1310500 -2215.1857 -2215.1857 -0.87916451 -2.9763871 0.27979239 0.059101165 -2215.1857 0 1310560 -2215.1857 -2215.1857 0.18922818 0.35188899 -0.012478018 0.22827355 -2215.1857 0 Loop time of 1.33422 on 1 procs for 544 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 = -2215.16808712 -2215.18569298 -2215.18569298 Force two-norm initial, final = 7.72533 0.000471953 Force max component initial, final = 7.31831 0.000334644 Final line search alpha, max atom move = 1 0.000334644 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89561 | 0.89561 | 0.89561 | 0.0 | 67.13 Neigh | 0.25521 | 0.25521 | 0.25521 | 0.0 | 19.13 Comm | 0.070538 | 0.070538 | 0.070538 | 0.0 | 5.29 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.05 Other | | 0.112 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 190 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310560 -2215.8003 -2215.8003 -3402.5782 1232.8299 -1104.1803 -10336.384 -2215.8003 0 1310600 -2215.8309 -2215.8309 -668.84097 -998.72361 -1043.8507 36.05144 -2215.8309 0 1310700 -2215.8326 -2215.8326 -25.70366 45.410989 -108.64419 -13.877782 -2215.8326 0 1310800 -2215.8326 -2215.8326 -2.1442649 3.3331671 10.721852 -20.487814 -2215.8326 0 1310900 -2215.8326 -2215.8326 -1.6557278 0.0670842 -2.4791524 -2.5551153 -2215.8326 0 1311000 -2215.8326 -2215.8326 0.20212621 1.00496 -0.30189961 -0.09668176 -2215.8326 0 1311100 -2215.8326 -2215.8326 0.036534267 0.1371925 -0.10300206 0.075412361 -2215.8326 0 1311200 -2215.8326 -2215.8326 0.014716714 0.038512668 -0.079942112 0.085579585 -2215.8326 0 1311300 -2215.8326 -2215.8326 -0.013458406 0.00092949298 -0.011325864 -0.029978848 -2215.8326 0 1311400 -2215.8326 -2215.8326 -1.45749e-05 -5.7760249e-05 5.2453363e-05 -3.8417815e-05 -2215.8326 0 1311441 -2215.8326 -2215.8326 6.4996733e-06 1.651145e-05 -1.4937665e-06 4.4813369e-06 -2215.8326 0 Loop time of 2.82112 on 1 procs for 881 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 = -2215.80031077 -2215.83259992 -2215.83259992 Force two-norm initial, final = 10.371 1.90503e-08 Force max component initial, final = 9.83006 1.56983e-08 Final line search alpha, max atom move = 1 1.56983e-08 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0816 | 2.0816 | 2.0816 | 0.0 | 73.79 Neigh | 0.42182 | 0.42182 | 0.42182 | 0.0 | 14.95 Comm | 0.0978 | 0.0978 | 0.0978 | 0.0 | 3.47 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.04 Other | | 0.2186 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 234 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311441 -2216.6005 -2216.6005 -4240.3536 1513.7389 -1424.3017 -12810.498 -2216.6005 0 1311500 -2216.6486 -2216.6486 99.704254 73.200845 -96.721715 322.63363 -2216.6486 0 1311600 -2216.6508 -2216.6508 56.783921 52.944187 -11.511894 128.91947 -2216.6508 0 1311700 -2216.6509 -2216.6509 16.961996 13.201053 12.102359 25.582578 -2216.6509 0 1311800 -2216.6509 -2216.6509 -14.754059 -18.695305 -13.166189 -12.400683 -2216.6509 0 1311900 -2216.6509 -2216.6509 0.5693403 2.2135337 -1.4158319 0.91031909 -2216.6509 0 1312000 -2216.6509 -2216.6509 -0.323594 0.084336913 -0.28020645 -0.77491247 -2216.6509 0 1312100 -2216.6509 -2216.6509 -0.23153934 -0.56561421 -0.44523202 0.3162282 -2216.6509 0 1312200 -2216.6509 -2216.6509 0.16013969 0.059299897 0.44375932 -0.022640154 -2216.6509 0 1312250 -2216.6509 -2216.6509 -0.013746017 0.035370386 -0.076964461 0.00035602339 -2216.6509 0 Loop time of 2.05446 on 1 procs for 809 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 = -2216.60053787 -2216.65086295 -2216.65086295 Force two-norm initial, final = 12.8564 0.000120259 Force max component initial, final = 12.18 7.31566e-05 Final line search alpha, max atom move = 1 7.31566e-05 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5859 | 1.5859 | 1.5859 | 0.0 | 77.19 Neigh | 0.24477 | 0.24477 | 0.24477 | 0.0 | 11.91 Comm | 0.10127 | 0.10127 | 0.10127 | 0.0 | 4.93 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.04 Other | | 0.1215 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 Neighbor list builds = 204 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 : 1312250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312250 -2217.5556 -2217.5556 -4872.2319 1819.4468 -1626.8857 -14809.257 -2217.5556 0 1312300 -2217.6226 -2217.6226 -327.79914 202.63723 -370.62026 -815.4144 -2217.6226 0 1312400 -2217.6248 -2217.6248 -20.545164 -7.0282695 -12.978227 -41.628996 -2217.6248 0 1312500 -2217.6249 -2217.6249 -9.4470419 -12.21909 -11.085139 -5.0368968 -2217.6249 0 1312600 -2217.6249 -2217.6249 -1.3232049 -2.0897392 3.431075 -5.3109506 -2217.6249 0 1312700 -2217.6249 -2217.6249 -1.4483272 -0.81837492 0.68112976 -4.2077366 -2217.6249 0 1312800 -2217.6249 -2217.6249 1.2192118 1.1074025 1.6724658 0.87776696 -2217.6249 0 1312900 -2217.6249 -2217.6249 0.59829549 0.79624636 0.51870409 0.47993601 -2217.6249 0 1313000 -2217.6249 -2217.6249 0.0058982476 -0.0034660387 -0.0058260439 0.026986825 -2217.6249 0 1313100 -2217.6249 -2217.6249 0.00063964973 0.00047772663 0.00052478272 0.00091643986 -2217.6249 0 1313200 -2217.6249 -2217.6249 2.9783454e-05 0.00017242081 -6.7205022e-05 -1.5865426e-05 -2217.6249 0 1313300 -2217.6249 -2217.6249 1.813027e-05 -2.8013885e-05 5.0348747e-05 3.2055949e-05 -2217.6249 0 1313400 -2217.6249 -2217.6249 -8.4497422e-09 -2.5762111e-08 2.7440537e-09 -2.3311693e-09 -2217.6249 0 Loop time of 2.55792 on 1 procs for 1150 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 = -2217.55563332 -2217.62491621 -2217.62491621 Force two-norm initial, final = 14.877 4.18578e-11 Force max component initial, final = 14.0761 2.44762e-11 Final line search alpha, max atom move = 1 2.44762e-11 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9583 | 1.9583 | 1.9583 | 0.0 | 76.56 Neigh | 0.29219 | 0.29219 | 0.29219 | 0.0 | 11.42 Comm | 0.085457 | 0.085457 | 0.085457 | 0.0 | 3.34 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0012548 | 0.0012548 | 0.0012548 | 0.0 | 0.05 Other | | 0.2205 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 218 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313400 -2218.6352 -2218.6352 -5426.2954 1944.1886 -1907.9902 -16315.085 -2218.6352 0 1313500 -2218.7196 -2218.7196 40.065368 -17.676628 362.00278 -224.13005 -2218.7196 0 1313600 -2218.7203 -2218.7203 -2.7372639 7.4917005 -8.2643247 -7.4391676 -2218.7203 0 1313700 -2218.7203 -2218.7203 -0.95176203 -5.4832908 0.61641386 2.0115909 -2218.7203 0 1313800 -2218.7203 -2218.7203 -1.2404411 -2.3535257 -1.3887472 0.020949593 -2218.7203 0 1313900 -2218.7203 -2218.7203 -0.16674053 -0.14442276 -0.28241785 -0.073380984 -2218.7203 0 1314000 -2218.7203 -2218.7203 -0.019913469 0.032255989 0.015862849 -0.10785925 -2218.7203 0 1314100 -2218.7203 -2218.7203 0.0073463091 0.01679262 -0.00040365321 0.0056499607 -2218.7203 0 1314200 -2218.7203 -2218.7203 1.287811e-07 -4.7121391e-07 1.8986015e-06 -1.0410443e-06 -2218.7203 0 1314300 -2218.7203 -2218.7203 -1.7368788e-08 8.9307067e-09 8.6976044e-08 -1.4801311e-07 -2218.7203 0 1314342 -2218.7203 -2218.7203 1.2234808e-07 2.0404056e-07 -1.1711573e-07 2.801194e-07 -2218.7203 0 Loop time of 1.95747 on 1 procs for 942 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 = -2218.6351527 -2218.72030479 -2218.72030479 Force two-norm initial, final = 16.398 3.51094e-10 Force max component initial, final = 15.5019 2.66169e-10 Final line search alpha, max atom move = 1 2.66169e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4151 | 1.4151 | 1.4151 | 0.0 | 72.29 Neigh | 0.29253 | 0.29253 | 0.29253 | 0.0 | 14.94 Comm | 0.080394 | 0.080394 | 0.080394 | 0.0 | 4.11 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.05 Other | | 0.1681 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 208 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 : 1314342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314342 -2219.7777 -2219.7777 -5672.0276 2015.2644 -2140.2676 -16891.08 -2219.7777 0 1314400 -2219.8672 -2219.8672 -26.354441 -967.35373 78.585013 809.70539 -2219.8672 0 1314500 -2219.8697 -2219.8697 -19.052663 -65.585566 74.701137 -66.27356 -2219.8697 0 1314600 -2219.8698 -2219.8698 2.7838341 17.607549 3.6303777 -12.886425 -2219.8698 0 1314700 -2219.8698 -2219.8698 5.1942538 1.1095331 5.9511179 8.5221102 -2219.8698 0 1314800 -2219.8698 -2219.8698 0.0071437772 0.047102536 -0.085531487 0.059860282 -2219.8698 0 1314900 -2219.8698 -2219.8698 -0.071045677 -0.034844973 -0.023730061 -0.154562 -2219.8698 0 1315000 -2219.8698 -2219.8698 0.0073106739 -0.0029920236 0.012803074 0.012120971 -2219.8698 0 1315100 -2219.8698 -2219.8698 -4.9204724e-05 -5.579101e-05 -4.9682802e-05 -4.214036e-05 -2219.8698 0 1315142 -2219.8698 -2219.8698 1.3147898e-07 1.9181091e-07 2.0326344e-07 -6.3740963e-10 -2219.8698 0 Loop time of 1.99766 on 1 procs for 800 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 = -2219.77768231 -2219.86982052 -2219.86982052 Force two-norm initial, final = 16.9953 4.07601e-10 Force max component initial, final = 16.0431 1.92998e-10 Final line search alpha, max atom move = 1 1.92998e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.493 | 1.493 | 1.493 | 0.0 | 74.74 Neigh | 0.26542 | 0.26542 | 0.26542 | 0.0 | 13.29 Comm | 0.072845 | 0.072845 | 0.072845 | 0.0 | 3.65 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.04 Other | | 0.1653 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 Neighbor list builds = 228 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 : 1315142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315142 -2220.8772 -2220.8772 -5360.3972 1994.9771 -2236.7737 -15839.395 -2220.8772 0 1315200 -2220.9564 -2220.9564 -288.92872 -342.70618 222.37664 -746.45663 -2220.9564 0 1315300 -2220.9591 -2220.9591 -52.843101 -46.18612 47.769173 -160.11236 -2220.9591 0 1315400 -2220.9592 -2220.9592 22.915102 14.377576 51.471599 2.8961291 -2220.9592 0 1315500 -2220.9592 -2220.9592 -1.785767 -3.2239828 -1.1963178 -0.93700025 -2220.9592 0 1315600 -2220.9592 -2220.9592 -0.14206427 -0.16434574 0.019537566 -0.28138463 -2220.9592 0 1315700 -2220.9592 -2220.9592 -0.05083461 -0.010868174 -0.0020990716 -0.13953658 -2220.9592 0 1315701 -2220.9592 -2220.9592 0.03304401 -0.0079917631 0.045360806 0.061762987 -2220.9592 0 Loop time of 1.17123 on 1 procs for 559 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 = -2220.87722827 -2220.9591621 -2220.9591621 Force two-norm initial, final = 15.9843 0.000114883 Force max component initial, final = 15.0383 5.86434e-05 Final line search alpha, max atom move = 1 5.86434e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7719 | 0.7719 | 0.7719 | 0.0 | 65.91 Neigh | 0.2474 | 0.2474 | 0.2474 | 0.0 | 21.12 Comm | 0.050085 | 0.050085 | 0.050085 | 0.0 | 4.28 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.05 Other | | 0.1012 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 202 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315701 -2221.7692 -2221.7692 -4233.0404 1869.1849 -2115.8335 -12452.473 -2221.7692 0 1315800 -2221.8207 -2221.8207 -26.590197 114.21636 -404.55657 210.56961 -2221.8207 0 1315900 -2221.8211 -2221.8211 -24.138497 -56.995348 -54.219355 38.799212 -2221.8211 0 1316000 -2221.8211 -2221.8211 -24.390331 -52.014979 -1.2562885 -19.899725 -2221.8211 0 1316100 -2221.8211 -2221.8211 0.17557387 0.5489469 -0.51766156 0.49543626 -2221.8211 0 1316200 -2221.8211 -2221.8211 0.56353824 0.70548676 0.38172712 0.60340083 -2221.8211 0 1316300 -2221.8211 -2221.8211 0.043236189 0.069874571 0.0035868278 0.056247167 -2221.8211 0 1316400 -2221.8211 -2221.8211 -0.00030126591 0.00055306241 -0.00026756653 -0.0011892936 -2221.8211 0 1316412 -2221.8211 -2221.8211 -0.00083604967 -0.0009182203 -0.00076914737 -0.00082078133 -2221.8211 0 Loop time of 1.65941 on 1 procs for 711 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 = -2221.76923322 -2221.82112514 -2221.82112514 Force two-norm initial, final = 12.6731 1.76629e-06 Force max component initial, final = 11.8185 8.71104e-07 Final line search alpha, max atom move = 1 8.71104e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0614 | 1.0614 | 1.0614 | 0.0 | 63.96 Neigh | 0.36442 | 0.36442 | 0.36442 | 0.0 | 21.96 Comm | 0.07765 | 0.07765 | 0.07765 | 0.0 | 4.68 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.04 Other | | 0.1551 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 178 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316412 -2222.2514 -2222.2514 -2225.2795 1591.2348 -1675.1608 -6591.9125 -2222.2514 0 1316500 -2222.2667 -2222.2667 281.14522 500.57465 112.81737 230.04364 -2222.2667 0 1316600 -2222.267 -2222.267 24.891153 76.130163 -275.39387 273.93717 -2222.267 0 1316700 -2222.267 -2222.267 -2.1541143 -3.8387036 -2.0180953 -0.60554408 -2222.267 0 1316800 -2222.267 -2222.267 1.5077444 5.6968604 -4.2225987 3.0489714 -2222.267 0 1316900 -2222.267 -2222.267 -0.71570615 -0.51962862 -0.80074394 -0.8267459 -2222.267 0 1316990 -2222.267 -2222.267 -0.21371767 -0.45025925 -0.24518794 0.054294181 -2222.267 0 Loop time of 1.103 on 1 procs for 578 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 = -2222.25143768 -2222.2669763 -2222.2669763 Force two-norm initial, final = 6.93906 0.000530422 Force max component initial, final = 6.25462 0.000427114 Final line search alpha, max atom move = 1 0.000427114 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73145 | 0.73145 | 0.73145 | 0.0 | 66.31 Neigh | 0.22983 | 0.22983 | 0.22983 | 0.0 | 20.84 Comm | 0.04531 | 0.04531 | 0.04531 | 0.0 | 4.11 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.05 Other | | 0.09573 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 221 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316990 -2222.1575 -2222.1575 617.38395 1206.5325 -947.4658 1593.0851 -2222.1575 0 1317000 -2222.1595 -2222.1595 120.67637 1465.1485 -738.40708 -364.71233 -2222.1595 0 1317100 -2222.1601 -2222.1601 24.081511 79.462183 -8.24311 1.0254601 -2222.1601 0 1317200 -2222.1602 -2222.1602 -11.808807 3.6031209 -13.703234 -25.326308 -2222.1602 0 1317300 -2222.1602 -2222.1602 3.5754249 4.8843106 9.875522 -4.033558 -2222.1602 0 1317400 -2222.1602 -2222.1602 0.17311534 1.3696494 -2.5069818 1.6566784 -2222.1602 0 1317500 -2222.1602 -2222.1602 1.0231548 -0.36599851 0.76015737 2.6753055 -2222.1602 0 1317600 -2222.1602 -2222.1602 0.27202833 -0.67956978 0.80192785 0.69372691 -2222.1602 0 1317637 -2222.1602 -2222.1602 -0.061833812 -0.046814222 -0.20274866 0.064061447 -2222.1602 0 Loop time of 1.18941 on 1 procs for 647 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 = -2222.15753496 -2222.16018225 -2222.16018225 Force two-norm initial, final = 2.27492 0.000209222 Force max component initial, final = 1.51137 0.000192363 Final line search alpha, max atom move = 1 0.000192363 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84752 | 0.84752 | 0.84752 | 0.0 | 71.26 Neigh | 0.18889 | 0.18889 | 0.18889 | 0.0 | 15.88 Comm | 0.04609 | 0.04609 | 0.04609 | 0.0 | 3.88 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.07 Other | | 0.106 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 168 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317637 -2221.4677 -2221.4677 3584.9373 556.88902 -131.16705 10329.09 -2221.4677 0 1317700 -2221.4995 -2221.4995 46.313531 490.85207 50.840683 -402.75216 -2221.4995 0 1317800 -2221.5004 -2221.5004 34.305289 56.674033 54.194447 -7.9526124 -2221.5004 0 1317900 -2221.5004 -2221.5004 -3.0366754 -0.33296145 -6.6104136 -2.1666511 -2221.5004 0 1318000 -2221.5004 -2221.5004 -0.56139728 -3.5580048 -0.56927299 2.443086 -2221.5004 0 1318100 -2221.5004 -2221.5004 -0.079572369 0.0093977448 -0.1723056 -0.075809254 -2221.5004 0 1318200 -2221.5004 -2221.5004 -0.0064026551 -0.0085197189 -0.0056313217 -0.0050569246 -2221.5004 0 1318300 -2221.5004 -2221.5004 -0.0019125245 -0.0017660848 -0.001684076 -0.0022874129 -2221.5004 0 1318400 -2221.5004 -2221.5004 -8.8035914e-07 1.2069485e-06 -3.2587829e-06 -5.89243e-07 -2221.5004 0 1318415 -2221.5004 -2221.5004 1.3469506e-07 1.8369687e-07 1.1001838e-07 1.1036994e-07 -2221.5004 0 Loop time of 1.36766 on 1 procs for 778 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 = -2221.46774132 -2221.50043031 -2221.50043031 Force two-norm initial, final = 10.3147 1.23825e-09 Force max component initial, final = 9.79959 3.79027e-10 Final line search alpha, max atom move = 1 3.79027e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99396 | 0.99396 | 0.99396 | 0.0 | 72.68 Neigh | 0.19836 | 0.19836 | 0.19836 | 0.0 | 14.50 Comm | 0.052738 | 0.052738 | 0.052738 | 0.0 | 3.86 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.06 Other | | 0.1216 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 Neighbor list builds = 195 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318415 -2220.3376 -2220.3376 6053.8274 -104.8222 604.00066 17662.304 -2220.3376 0 1318500 -2220.4242 -2220.4242 178.13386 672.90247 -745.41488 606.91398 -2220.4242 0 1318600 -2220.4247 -2220.4247 -30.711211 -33.838727 -20.452598 -37.842307 -2220.4247 0 1318700 -2220.4247 -2220.4247 -6.9416254 -8.1695382 -3.7049351 -8.9504029 -2220.4247 0 1318800 -2220.4247 -2220.4247 -1.8011071 5.9854173 -25.55316 14.164422 -2220.4247 0 1318900 -2220.4247 -2220.4247 -0.28269765 2.8085458 -2.0230662 -1.6335726 -2220.4247 0 1319000 -2220.4247 -2220.4247 -0.17955611 0.33730475 -0.94681263 0.070839561 -2220.4247 0 1319100 -2220.4247 -2220.4247 -0.0012400094 -0.031738008 -0.020639373 0.048657352 -2220.4247 0 1319200 -2220.4247 -2220.4247 0.0011564924 0.0028991653 -0.0017267931 0.0022971051 -2220.4247 0 1319300 -2220.4247 -2220.4247 -2.3563184e-05 -3.1076661e-05 -1.2369509e-05 -2.7243382e-05 -2220.4247 0 1319371 -2220.4247 -2220.4247 -1.1261245e-07 2.1668012e-07 -2.0881301e-07 -3.4570446e-07 -2220.4247 0 Loop time of 1.64328 on 1 procs for 956 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 = -2220.33763789 -2220.42471025 -2220.42471025 Force two-norm initial, final = 17.5797 1.03768e-09 Force max component initial, final = 16.7603 3.28026e-10 Final line search alpha, max atom move = 1 3.28026e-10 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2047 | 1.2047 | 1.2047 | 0.0 | 73.31 Neigh | 0.22082 | 0.22082 | 0.22082 | 0.0 | 13.44 Comm | 0.065229 | 0.065229 | 0.065229 | 0.0 | 3.97 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.06 Other | | 0.1513 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 Neighbor list builds = 207 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319371 -2218.9947 -2218.9947 7502.2796 -799.20222 1066.7681 22239.273 -2218.9947 0 1319400 -2219.1153 -2219.1153 672.28807 564.45677 1169.6772 282.73026 -2219.1153 0 1319500 -2219.1253 -2219.1253 -76.815242 -37.00617 -385.95756 192.51801 -2219.1253 0 1319600 -2219.1254 -2219.1254 -103.04681 -220.90849 -276.89281 188.66087 -2219.1254 0 1319700 -2219.1255 -2219.1255 10.969915 18.679783 7.0668638 7.1630985 -2219.1255 0 1319800 -2219.1255 -2219.1255 0.84964453 -0.15136866 0.82669016 1.8736121 -2219.1255 0 1319900 -2219.1255 -2219.1255 0.026170897 -0.2059602 0.36804401 -0.083571124 -2219.1255 0 1320000 -2219.1255 -2219.1255 0.014567332 0.083199835 0.036958321 -0.076456162 -2219.1255 0 1320061 -2219.1255 -2219.1255 -0.019249137 -0.040960453 -0.037620483 0.020833524 -2219.1255 0 Loop time of 1.2103 on 1 procs for 690 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.99468655 -2219.12547335 -2219.12547335 Force two-norm initial, final = 22.1311 6.19853e-05 Force max component initial, final = 21.1107 3.89038e-05 Final line search alpha, max atom move = 1 3.89038e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83771 | 0.83771 | 0.83771 | 0.0 | 69.21 Neigh | 0.21862 | 0.21862 | 0.21862 | 0.0 | 18.06 Comm | 0.050107 | 0.050107 | 0.050107 | 0.0 | 4.14 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.06 Other | | 0.103 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59823 ave 59823 max 59823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59823 Ave neighs/atom = 515.716 Neighbor list builds = 214 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320061 -2217.6269 -2217.6269 7910.0921 -1275.9509 1275.7923 23730.435 -2217.6269 0 1320100 -2217.7667 -2217.7667 78.351802 -313.00998 -256.21451 804.2799 -2217.7667 0 1320200 -2217.7724 -2217.7724 -399.16795 -394.58109 -363.55527 -439.36748 -2217.7724 0 1320300 -2217.7724 -2217.7724 -44.521944 -66.875824 -90.151318 23.46131 -2217.7724 0 1320400 -2217.7725 -2217.7725 -1.0549642 1.0096295 -4.1913814 0.016859404 -2217.7725 0 1320500 -2217.7725 -2217.7725 12.671559 14.636727 16.222143 7.1558085 -2217.7725 0 1320545 -2217.7725 -2217.7725 0.22062904 0.35877679 0.002775324 0.30033501 -2217.7725 0 Loop time of 0.995272 on 1 procs for 484 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.62689762 -2217.77245542 -2217.77245542 Force two-norm initial, final = 23.6301 0.000646746 Force max component initial, final = 22.5359 0.000340918 Final line search alpha, max atom move = 1 0.000340918 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60549 | 0.60549 | 0.60549 | 0.0 | 60.84 Neigh | 0.27059 | 0.27059 | 0.27059 | 0.0 | 27.19 Comm | 0.043367 | 0.043367 | 0.043367 | 0.0 | 4.36 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.05 Other | | 0.0752 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 256 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 : 1320545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320545 -2216.3456 -2216.3456 7648.0176 -1573.4251 1292.3155 23225.162 -2216.3456 0 1320600 -2216.4768 -2216.4768 278.85748 614.52128 1217.3878 -995.33661 -2216.4768 0 1320700 -2216.4822 -2216.4822 -46.781728 -77.527874 -28.864557 -33.952752 -2216.4822 0 1320800 -2216.4822 -2216.4822 4.0809088 1.1630283 0.17097953 10.908719 -2216.4822 0 1320900 -2216.4822 -2216.4822 -3.8818199 -7.9043998 -1.6510373 -2.0900227 -2216.4822 0 1321000 -2216.4822 -2216.4822 -0.084717452 0.56192695 -0.77119937 -0.044879938 -2216.4822 0 1321100 -2216.4822 -2216.4822 0.048786948 -0.0066578996 0.23220098 -0.079182237 -2216.4822 0 1321200 -2216.4822 -2216.4822 0.0069649513 0.086513986 -0.042519906 -0.023099227 -2216.4822 0 1321300 -2216.4822 -2216.4822 0.00089494467 0.00091111834 0.00094867194 0.00082504375 -2216.4822 0 1321348 -2216.4822 -2216.4822 1.2093594e-05 1.7131289e-05 1.6172094e-05 2.977399e-06 -2216.4822 0 Loop time of 1.42404 on 1 procs for 803 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 = -2216.34558894 -2216.48224238 -2216.48224238 Force two-norm initial, final = 23.1251 2.42327e-08 Force max component initial, final = 22.0664 1.62858e-08 Final line search alpha, max atom move = 1 1.62858e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0102 | 1.0102 | 1.0102 | 0.0 | 70.94 Neigh | 0.23196 | 0.23196 | 0.23196 | 0.0 | 16.29 Comm | 0.057824 | 0.057824 | 0.057824 | 0.0 | 4.06 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.06 Other | | 0.123 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 223 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321348 -2217.0852 -2217.0852 -3272.8104 -662.17238 778.52782 -9934.7865 -2217.0852 0 1321400 -2217.1141 -2217.1141 -1820.8415 -1445.393 -2125.5739 -1891.5576 -2217.1141 0 1321500 -2217.1151 -2217.1151 15.489613 -0.1460933 30.159909 16.455022 -2217.1151 0 1321600 -2217.1152 -2217.1152 1.2319109 -1.6897829 -0.73090522 6.1164208 -2217.1152 0 1321700 -2217.1152 -2217.1152 -3.007578 -0.73318102 -0.65091209 -7.638641 -2217.1152 0 1321800 -2217.1152 -2217.1152 -1.4759459 1.8620328 -1.8975177 -4.3923527 -2217.1152 0 1321900 -2217.1152 -2217.1152 -1.4968507 0.20584828 -1.872158 -2.8242425 -2217.1152 0 1322000 -2217.1152 -2217.1152 0.00099093892 0.50047317 -1.2508566 0.75335628 -2217.1152 0 1322100 -2217.1152 -2217.1152 -0.026709012 0.047549426 -0.024629294 -0.10304717 -2217.1152 0 1322115 -2217.1152 -2217.1152 -0.15246272 0.053272754 0.078766162 -0.58942706 -2217.1152 0 Loop time of 1.40953 on 1 procs for 767 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 = -2217.0852131 -2217.11517 -2217.11517 Force two-norm initial, final = 9.90337 0.00057055 Force max component initial, final = 9.44351 0.00056029 Final line search alpha, max atom move = 1 0.00056029 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96173 | 0.96173 | 0.96173 | 0.0 | 68.23 Neigh | 0.26947 | 0.26947 | 0.26947 | 0.0 | 19.12 Comm | 0.057623 | 0.057623 | 0.057623 | 0.0 | 4.09 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.06 Other | | 0.1197 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 250 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 : 1322115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322115 -2215.8517 -2215.8517 6792.4666 -1854.3407 1510.9268 20720.814 -2215.8517 0 1322200 -2215.9611 -2215.9611 183.04562 266.84596 -153.39295 435.68386 -2215.9611 0 1322300 -2215.9616 -2215.9616 -15.607308 -18.172833 7.9847772 -36.633869 -2215.9616 0 1322400 -2215.9617 -2215.9617 1.2691454 -0.6283361 -20.549743 24.985515 -2215.9617 0 1322500 -2215.9617 -2215.9617 -3.8583406 -3.8566921 -2.7981684 -4.9201613 -2215.9617 0 1322600 -2215.9617 -2215.9617 -1.6098895 -2.9985693 -2.639817 0.80871789 -2215.9617 0 1322700 -2215.9617 -2215.9617 -0.28468314 -0.53031508 -0.11660681 -0.20712753 -2215.9617 0 1322800 -2215.9617 -2215.9617 -0.055234796 -0.076215698 -0.016638117 -0.072850573 -2215.9617 0 1322900 -2215.9617 -2215.9617 0.0016534279 0.00015417593 -0.0012503252 0.0060564328 -2215.9617 0 1322973 -2215.9617 -2215.9617 0.00075433495 0.00051667752 0.00092810824 0.00081821909 -2215.9617 0 Loop time of 1.51906 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.85166598 -2215.96166162 -2215.96166162 Force two-norm initial, final = 20.6861 1.68259e-06 Force max component initial, final = 19.6916 8.82336e-07 Final line search alpha, max atom move = 1 8.82336e-07 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0691 | 1.0691 | 1.0691 | 0.0 | 70.38 Neigh | 0.25408 | 0.25408 | 0.25408 | 0.0 | 16.73 Comm | 0.062439 | 0.062439 | 0.062439 | 0.0 | 4.11 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.06 Other | | 0.1323 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59823 ave 59823 max 59823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59823 Ave neighs/atom = 515.716 Neighbor list builds = 241 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 : 1322973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322973 -2214.8742 -2214.8742 5944.568 -1692.1901 1297.2095 18228.685 -2214.8742 0 1323000 -2214.9526 -2214.9526 1099.7091 553.39869 1092.2698 1653.4589 -2214.9526 0 1323100 -2214.9593 -2214.9593 -34.182839 -45.40031 -42.668488 -14.47972 -2214.9593 0 1323200 -2214.9594 -2214.9594 -48.324234 -33.490157 -41.781498 -69.701047 -2214.9594 0 1323300 -2214.9594 -2214.9594 -0.63477098 -0.034640323 -0.35452211 -1.5151505 -2214.9594 0 1323400 -2214.9594 -2214.9594 -0.014663564 0.038099694 0.11668414 -0.19877453 -2214.9594 0 1323492 -2214.9594 -2214.9594 0.21706422 0.20928143 0.38181119 0.060100047 -2214.9594 0 Loop time of 0.962406 on 1 procs for 519 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 = -2214.87421324 -2214.95941944 -2214.95941944 Force two-norm initial, final = 18.1917 0.000565024 Force max component initial, final = 17.3306 0.000363125 Final line search alpha, max atom move = 1 0.000363125 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64304 | 0.64304 | 0.64304 | 0.0 | 66.82 Neigh | 0.20114 | 0.20114 | 0.20114 | 0.0 | 20.90 Comm | 0.039616 | 0.039616 | 0.039616 | 0.0 | 4.12 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.05 Other | | 0.07795 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59827 ave 59827 max 59827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59827 Ave neighs/atom = 515.75 Neighbor list builds = 195 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323492 -2214.0667 -2214.0667 4910.3209 -1542.6482 1070.4672 15203.144 -2214.0667 0 1323500 -2214.1072 -2214.1072 -3428.4319 -3027.8166 -6753.4472 -504.03187 -2214.1072 0 1323600 -2214.1264 -2214.1264 -75.004182 4.9144567 -24.900664 -205.02634 -2214.1264 0 1323700 -2214.1265 -2214.1265 205.14781 223.72756 161.8911 229.82478 -2214.1265 0 1323800 -2214.1265 -2214.1265 -0.15149647 0.29837827 -0.62478464 -0.12808304 -2214.1265 0 1323900 -2214.1265 -2214.1265 -0.15800779 -0.047381504 -0.26526573 -0.16137613 -2214.1265 0 1324000 -2214.1265 -2214.1265 -0.043677112 0.048562897 0.01358759 -0.19318182 -2214.1265 0 1324100 -2214.1265 -2214.1265 -0.010761775 0.0034473125 0.007968358 -0.043700995 -2214.1265 0 1324200 -2214.1265 -2214.1265 4.4977085e-05 -0.00095480304 0.00046179084 0.00062794345 -2214.1265 0 1324300 -2214.1265 -2214.1265 -1.0241092e-05 3.3987724e-06 -3.2349335e-05 -1.7727122e-06 -2214.1265 0 1324321 -2214.1265 -2214.1265 3.4221449e-06 -3.4061554e-06 9.0265439e-06 4.6460464e-06 -2214.1265 0 Loop time of 1.48992 on 1 procs for 829 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 = -2214.0666619 -2214.12650428 -2214.12650428 Force two-norm initial, final = 15.1807 1.02518e-08 Force max component initial, final = 14.4597 8.58765e-09 Final line search alpha, max atom move = 1 8.58765e-09 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.091 | 1.091 | 1.091 | 0.0 | 73.22 Neigh | 0.19872 | 0.19872 | 0.19872 | 0.0 | 13.34 Comm | 0.05605 | 0.05605 | 0.05605 | 0.0 | 3.76 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.06 Other | | 0.143 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59772 ave 59772 max 59772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59772 Ave neighs/atom = 515.276 Neighbor list builds = 162 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324321 -2213.4301 -2213.4301 3912.584 -1255.2811 832.49068 12160.542 -2213.4301 0 1324400 -2213.4675 -2213.4675 81.902031 123.82852 -12.402456 134.28003 -2213.4675 0 1324500 -2213.4683 -2213.4683 -40.245937 -77.632095 -7.0143643 -36.09135 -2213.4683 0 1324600 -2213.4684 -2213.4684 -16.562909 -34.661167 5.9213258 -20.948887 -2213.4684 0 1324700 -2213.4684 -2213.4684 -6.9073189 -9.5301442 -7.3427311 -3.8490813 -2213.4684 0 1324800 -2213.4684 -2213.4684 3.408256 -1.2424576 1.5979977 9.869228 -2213.4684 0 1324900 -2213.4684 -2213.4684 0.097807541 0.18880139 0.57228963 -0.4676684 -2213.4684 0 1325000 -2213.4684 -2213.4684 -0.76305401 -0.57343344 -0.62980614 -1.0859225 -2213.4684 0 1325100 -2213.4684 -2213.4684 -0.049777252 -0.052257825 -0.022693598 -0.074380332 -2213.4684 0 1325200 -2213.4684 -2213.4684 -5.5100103e-05 0.0010697342 -0.0019914119 0.00075637737 -2213.4684 0 1325213 -2213.4684 -2213.4684 1.2433037e-05 2.7822174e-05 -0.00021440022 0.00022387716 -2213.4684 0 Loop time of 1.51998 on 1 procs for 892 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 = -2213.43013915 -2213.46836165 -2213.46836165 Force two-norm initial, final = 12.1316 4.5059e-07 Force max component initial, final = 11.5697 2.12998e-07 Final line search alpha, max atom move = 1 2.12998e-07 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1088 | 1.1088 | 1.1088 | 0.0 | 72.95 Neigh | 0.2145 | 0.2145 | 0.2145 | 0.0 | 14.11 Comm | 0.060343 | 0.060343 | 0.060343 | 0.0 | 3.97 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.06 Other | | 0.1352 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 210 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325213 -2212.9639 -2212.9639 2830.5689 -1003.6915 617.52864 8877.8695 -2212.9639 0 1325300 -2212.9845 -2212.9845 -103.01634 -151.7683 66.803255 -224.08397 -2212.9845 0 1325400 -2212.9848 -2212.9848 -23.895843 -27.588163 35.025265 -79.124631 -2212.9848 0 1325500 -2212.9848 -2212.9848 -4.7604745 -13.991659 0.79591765 -1.0856827 -2212.9848 0 1325600 -2212.9848 -2212.9848 -2.2069513 -2.0681392 -1.6516316 -2.9010831 -2212.9848 0 1325700 -2212.9848 -2212.9848 -1.106511 4.6498395 -5.7103964 -2.258976 -2212.9848 0 1325800 -2212.9848 -2212.9848 -0.37961777 -0.42757395 -0.1477147 -0.56356467 -2212.9848 0 1325900 -2212.9848 -2212.9848 -0.10299183 -0.032188544 -0.042053467 -0.23473348 -2212.9848 0 1326000 -2212.9848 -2212.9848 -0.018384964 0.0051307958 -0.052564174 -0.0077215141 -2212.9848 0 1326100 -2212.9848 -2212.9848 0.00011782523 0.00014498787 0.00019041705 1.8070781e-05 -2212.9848 0 1326200 -2212.9848 -2212.9848 -1.3430512e-05 -1.4459472e-05 -8.3225255e-06 -1.7509537e-05 -2212.9848 0 1326300 -2212.9848 -2212.9848 4.716756e-08 1.1354331e-07 1.6458435e-07 -1.3662498e-07 -2212.9848 0 1326350 -2212.9848 -2212.9848 2.1047604e-08 4.8275223e-08 -2.0258484e-07 2.1745242e-07 -2212.9848 0 Loop time of 1.98248 on 1 procs for 1137 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.96391 -2212.98476912 -2212.98476912 Force two-norm initial, final = 8.86829 2.96565e-10 Force max component initial, final = 8.44875 2.06941e-10 Final line search alpha, max atom move = 1 2.06941e-10 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4863 | 1.4863 | 1.4863 | 0.0 | 74.97 Neigh | 0.23384 | 0.23384 | 0.23384 | 0.0 | 11.80 Comm | 0.076749 | 0.076749 | 0.076749 | 0.0 | 3.87 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.01 Modify | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 0.06 Other | | 0.184 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 214 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 : 1326350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326350 -2212.6647 -2212.6647 1799.4429 -653.0017 380.51558 5670.8147 -2212.6647 0 1326400 -2212.6731 -2212.6731 -230.16034 -147.88435 -207.56611 -335.03056 -2212.6731 0 1326500 -2212.6735 -2212.6735 -25.180941 43.117122 0.11246292 -118.77241 -2212.6735 0 1326600 -2212.6735 -2212.6735 10.623139 15.517148 -10.622886 26.975154 -2212.6735 0 1326700 -2212.6735 -2212.6735 0.35353169 -0.045320223 -1.2686038 2.374519 -2212.6735 0 1326800 -2212.6735 -2212.6735 0.15152335 0.21535278 0.13992685 0.099290411 -2212.6735 0 1326835 -2212.6735 -2212.6735 -0.013194239 0.21602056 -0.028685777 -0.2269175 -2212.6735 0 Loop time of 0.918341 on 1 procs for 485 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.66468773 -2212.6734754 -2212.6734754 Force two-norm initial, final = 5.66837 0.000303538 Force max component initial, final = 5.39778 0.000215992 Final line search alpha, max atom move = 1 0.000215992 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62691 | 0.62691 | 0.62691 | 0.0 | 68.27 Neigh | 0.17393 | 0.17393 | 0.17393 | 0.0 | 18.94 Comm | 0.037712 | 0.037712 | 0.037712 | 0.0 | 4.11 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.06 Other | | 0.07913 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 Neighbor list builds = 168 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326835 -2212.53 -2212.53 834.90719 -255.03897 185.33394 2574.4266 -2212.53 0 1326900 -2212.5319 -2212.5319 -113.28592 -150.95483 -242.24493 53.342002 -2212.5319 0 1327000 -2212.532 -2212.532 28.173046 20.265499 -27.961085 92.214724 -2212.532 0 1327100 -2212.532 -2212.532 1.002789 1.5376859 -0.089480566 1.5601617 -2212.532 0 1327200 -2212.532 -2212.532 -0.23269755 -0.35479371 -0.29753659 -0.045762355 -2212.532 0 1327300 -2212.532 -2212.532 0.21244353 0.65722421 0.22194187 -0.24183549 -2212.532 0 1327400 -2212.532 -2212.532 0.15867275 0.11143808 -0.052281992 0.41686217 -2212.532 0 1327500 -2212.532 -2212.532 0.075633249 -0.12605956 0.11288209 0.24007721 -2212.532 0 1327600 -2212.532 -2212.532 -0.0044278818 -0.0079801881 -0.0038032698 -0.0015001875 -2212.532 0 1327635 -2212.532 -2212.532 7.7390548e-05 0.0011036603 0.00072500667 -0.0015964953 -2212.532 0 Loop time of 1.30672 on 1 procs for 800 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 = -2212.52996737 -2212.53197936 -2212.53197936 Force two-norm initial, final = 2.57816 3.70406e-06 Force max component initial, final = 2.45079 1.51983e-06 Final line search alpha, max atom move = 1 1.51983e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99202 | 0.99202 | 0.99202 | 0.0 | 75.92 Neigh | 0.14201 | 0.14201 | 0.14201 | 0.0 | 10.87 Comm | 0.050557 | 0.050557 | 0.050557 | 0.0 | 3.87 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.07 Other | | 0.1211 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59663 ave 59663 max 59663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59663 Ave neighs/atom = 514.336 Neighbor list builds = 136 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327635 -2212.5594 -2212.5594 -131.91471 93.259893 -30.440805 -458.56322 -2212.5594 0 1327700 -2212.5596 -2212.5596 -59.751557 -85.866497 -77.413914 -15.974259 -2212.5596 0 1327800 -2212.5597 -2212.5597 -53.662671 -54.612221 -78.599284 -27.776509 -2212.5597 0 1327900 -2212.5597 -2212.5597 -0.79344061 2.6669793 -2.7570192 -2.2902819 -2212.5597 0 1328000 -2212.5597 -2212.5597 -1.6910842 -2.6743294 0.43932053 -2.8382438 -2212.5597 0 1328100 -2212.5597 -2212.5597 0.047086029 0.054183773 0.03273458 0.054339735 -2212.5597 0 1328200 -2212.5597 -2212.5597 0.1132101 0.17968673 0.014889994 0.14505357 -2212.5597 0 1328264 -2212.5597 -2212.5597 0.27063799 -0.034941964 0.19130444 0.65555149 -2212.5597 0 Loop time of 1.07206 on 1 procs for 629 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 = -2212.55940544 -2212.55965725 -2212.55965725 Force two-norm initial, final = 0.517096 0.000705755 Force max component initial, final = 0.436568 0.000624108 Final line search alpha, max atom move = 1 0.000624108 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.803 | 0.803 | 0.803 | 0.0 | 74.90 Neigh | 0.12771 | 0.12771 | 0.12771 | 0.0 | 11.91 Comm | 0.041808 | 0.041808 | 0.041808 | 0.0 | 3.90 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.06 Other | | 0.09873 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 124 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328264 -2212.7527 -2212.7527 -1081.9883 408.3081 -216.69795 -3437.575 -2212.7527 0 1328300 -2212.7559 -2212.7559 -196.46502 -24.441944 -437.78307 -127.17005 -2212.7559 0 1328400 -2212.7562 -2212.7562 -61.760405 93.966395 -77.946516 -201.30109 -2212.7562 0 1328500 -2212.7562 -2212.7562 -3.0413202 -2.9479564 -9.4983852 3.3223811 -2212.7562 0 1328600 -2212.7562 -2212.7562 -0.3903716 -9.6589036 -1.1202665 9.6080553 -2212.7562 0 1328700 -2212.7562 -2212.7562 0.079826881 -0.53821816 0.1516287 0.6260701 -2212.7562 0 1328800 -2212.7562 -2212.7562 0.039777115 0.021507269 0.10496113 -0.0071370562 -2212.7562 0 1328822 -2212.7562 -2212.7562 0.022894508 0.032654782 0.0021072028 0.033921538 -2212.7562 0 Loop time of 1.08299 on 1 procs for 558 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.75270431 -2212.75619198 -2212.75619198 Force two-norm initial, final = 3.43841 5.48029e-05 Force max component initial, final = 3.27266 3.22942e-05 Final line search alpha, max atom move = 1 3.22942e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70706 | 0.70706 | 0.70706 | 0.0 | 65.29 Neigh | 0.24207 | 0.24207 | 0.24207 | 0.0 | 22.35 Comm | 0.045425 | 0.045425 | 0.045425 | 0.0 | 4.19 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.05 Other | | 0.08769 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59727 ave 59727 max 59727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59727 Ave neighs/atom = 514.888 Neighbor list builds = 230 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328822 -2213.1113 -2213.1113 -1991.0701 733.34207 -421.11614 -6285.4363 -2213.1113 0 1328900 -2213.1226 -2213.1226 219.94082 185.59607 0.50411047 473.72227 -2213.1226 0 1329000 -2213.1228 -2213.1228 16.363083 40.990038 50.995351 -42.896139 -2213.1228 0 1329100 -2213.1228 -2213.1228 -4.682968 -26.437021 -24.01117 36.399287 -2213.1228 0 1329200 -2213.1228 -2213.1228 -0.45549158 1.1875325 -2.4747052 -0.079302021 -2213.1228 0 1329300 -2213.1228 -2213.1228 -0.46650141 -1.6155806 -1.2001142 1.4161906 -2213.1228 0 1329400 -2213.1228 -2213.1228 0.54698023 -0.34141211 1.229915 0.75243783 -2213.1228 0 1329500 -2213.1228 -2213.1228 -0.16053727 -0.38282384 -0.075253488 -0.023534471 -2213.1228 0 1329600 -2213.1228 -2213.1228 0.17845119 0.62767926 0.17815956 -0.27048524 -2213.1228 0 1329700 -2213.1228 -2213.1228 -0.00020412276 -0.00096519496 -0.00062766062 0.00098048731 -2213.1228 0 1329707 -2213.1228 -2213.1228 -0.0039744358 -0.00093166396 -0.0041556549 -0.0068359886 -2213.1228 0 Loop time of 1.56167 on 1 procs for 885 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 = -2213.11128467 -2213.12280706 -2213.12280706 Force two-norm initial, final = 6.28065 8.18047e-06 Force max component initial, final = 5.98341 6.50752e-06 Final line search alpha, max atom move = 1 6.50752e-06 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1537 | 1.1537 | 1.1537 | 0.0 | 73.88 Neigh | 0.20035 | 0.20035 | 0.20035 | 0.0 | 12.83 Comm | 0.064143 | 0.064143 | 0.064143 | 0.0 | 4.11 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.06 Other | | 0.1423 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 Neighbor list builds = 194 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329707 -2213.6376 -2213.6376 -2934.2651 937.276 -636.48698 -9103.5842 -2213.6376 0 1329800 -2213.6617 -2213.6617 451.25458 1218.6866 -143.82421 278.90141 -2213.6617 0 1329900 -2213.6619 -2213.6619 -35.832646 -51.762381 -2.1587973 -53.57676 -2213.6619 0 1330000 -2213.6619 -2213.6619 -13.573978 -2.6545885 -80.240587 42.17324 -2213.6619 0 1330100 -2213.6619 -2213.6619 -3.8546379 7.08 -7.3550767 -11.288837 -2213.6619 0 1330200 -2213.6619 -2213.6619 -5.8093882 -2.0542315 -7.7044948 -7.6694384 -2213.6619 0 1330300 -2213.6619 -2213.6619 -0.53374596 -0.12767186 -1.7707303 0.29716426 -2213.6619 0 1330400 -2213.6619 -2213.6619 0.0699756 0.11070895 0.024683064 0.074534786 -2213.6619 0 1330500 -2213.6619 -2213.6619 5.6684705e-07 6.856654e-07 6.148357e-07 4.0004006e-07 -2213.6619 0 1330552 -2213.6619 -2213.6619 -5.0160865e-08 -7.5660502e-08 -1.0136937e-07 2.6547278e-08 -2213.6619 0 Loop time of 1.52226 on 1 procs for 845 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 = -2213.637552 -2213.66186891 -2213.66186891 Force two-norm initial, final = 9.08159 3.16136e-10 Force max component initial, final = 8.66483 9.64646e-11 Final line search alpha, max atom move = 1 9.64646e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0965 | 1.0965 | 1.0965 | 0.0 | 72.03 Neigh | 0.22999 | 0.22999 | 0.22999 | 0.0 | 15.11 Comm | 0.060059 | 0.060059 | 0.060059 | 0.0 | 3.95 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.06 Other | | 0.1346 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59761 ave 59761 max 59761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59761 Ave neighs/atom = 515.181 Neighbor list builds = 206 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330552 -2214.3344 -2214.3344 -3822.3201 1167.6518 -830.42164 -11804.19 -2214.3344 0 1330600 -2214.3741 -2214.3741 -205.91 -182.42075 785.35734 -1220.6666 -2214.3741 0 1330700 -2214.3759 -2214.3759 -23.512364 -49.638158 -12.434363 -8.4645723 -2214.3759 0 1330800 -2214.376 -2214.376 -1.6262231 -5.8208235 32.211015 -31.268861 -2214.376 0 1330900 -2214.376 -2214.376 9.6397999 11.904655 11.036696 5.9780492 -2214.376 0 1331000 -2214.376 -2214.376 0.17710043 0.12036089 0.038170242 0.37277016 -2214.376 0 1331014 -2214.376 -2214.376 -0.026934368 0.0022452653 -0.013860746 -0.069187623 -2214.376 0 Loop time of 0.947235 on 1 procs for 462 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 = -2214.33442698 -2214.37597928 -2214.37597928 Force two-norm initial, final = 11.7703 0.000193286 Force max component initial, final = 11.2328 6.58389e-05 Final line search alpha, max atom move = 1 6.58389e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59825 | 0.59825 | 0.59825 | 0.0 | 63.16 Neigh | 0.23679 | 0.23679 | 0.23679 | 0.0 | 25.00 Comm | 0.039374 | 0.039374 | 0.039374 | 0.0 | 4.16 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.05 Other | | 0.07219 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 Neighbor list builds = 216 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331014 -2215.2023 -2215.2023 -4600.9015 1366.762 -978.99183 -14190.475 -2215.2023 0 1331100 -2215.2638 -2215.2638 -53.371273 -183.20186 263.61876 -240.53072 -2215.2638 0 1331200 -2215.2641 -2215.2641 -33.137637 -56.559936 -57.088303 14.23533 -2215.2641 0 1331300 -2215.2641 -2215.2641 1.6331647 1.8024851 1.719098 1.3779111 -2215.2641 0 1331400 -2215.2641 -2215.2641 -1.4226616 -1.728881 -0.86032181 -1.678782 -2215.2641 0 1331500 -2215.2641 -2215.2641 0.72069777 0.51170163 0.7812217 0.86916998 -2215.2641 0 1331600 -2215.2641 -2215.2641 0.074054063 0.25704708 0.025822607 -0.0607075 -2215.2641 0 1331700 -2215.2641 -2215.2641 0.01061124 0.053388942 -0.010041473 -0.011513749 -2215.2641 0 1331800 -2215.2641 -2215.2641 0.0011567603 0.00099345372 0.00098573951 0.0014910877 -2215.2641 0 1331824 -2215.2641 -2215.2641 0.00069395021 -4.8671986e-06 0.00027491841 0.0018117994 -2215.2641 0 Loop time of 1.52387 on 1 procs for 810 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 = -2215.20230097 -2215.26407806 -2215.26407806 Force two-norm initial, final = 14.1555 1.98072e-06 Force max component initial, final = 13.4997 1.72362e-06 Final line search alpha, max atom move = 1 1.72362e-06 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1123 | 1.1123 | 1.1123 | 0.0 | 72.99 Neigh | 0.21632 | 0.21632 | 0.21632 | 0.0 | 14.20 Comm | 0.058552 | 0.058552 | 0.058552 | 0.0 | 3.84 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.06 Other | | 0.1356 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 Neighbor list builds = 194 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331824 -2216.2333 -2216.2333 -5316.3166 1487.1233 -1110.5983 -16325.475 -2216.2333 0 1331900 -2216.315 -2216.315 -22.019907 222.13549 -376.55257 88.357351 -2216.315 0 1332000 -2216.3171 -2216.3171 90.45611 128.30462 36.779932 106.28378 -2216.3171 0 1332100 -2216.3171 -2216.3171 11.592232 4.4206663 9.9078694 20.44816 -2216.3171 0 1332200 -2216.3171 -2216.3171 -0.65242444 0.72484011 -2.4139903 -0.2681231 -2216.3171 0 1332300 -2216.3171 -2216.3171 0.61622753 0.66372404 0.40819636 0.7767622 -2216.3171 0 1332400 -2216.3171 -2216.3171 -0.20142365 -0.22213623 -0.84563658 0.46350186 -2216.3171 0 1332500 -2216.3171 -2216.3171 -0.031055561 0.086230679 -0.25554112 0.076143759 -2216.3171 0 1332600 -2216.3171 -2216.3171 0.1075978 0.096901564 0.065843935 0.1600479 -2216.3171 0 1332700 -2216.3171 -2216.3171 0.010030509 -0.013608565 -0.027257103 0.070957196 -2216.3171 0 1332800 -2216.3171 -2216.3171 -0.0016552696 -0.0055486481 -0.006138146 0.0067209852 -2216.3171 0 1332900 -2216.3171 -2216.3171 -7.7795946e-05 0.00060981571 -0.00075213727 -9.106628e-05 -2216.3171 0 1332958 -2216.3171 -2216.3171 5.6627722e-08 3.7658479e-08 5.7573072e-08 7.4651616e-08 -2216.3171 0 Loop time of 2.23724 on 1 procs for 1134 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 = -2216.23327619 -2216.31710644 -2216.31710644 Force two-norm initial, final = 16.2849 1.64497e-10 Force max component initial, final = 15.5253 7.09945e-11 Final line search alpha, max atom move = 1 7.09945e-11 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5842 | 1.5842 | 1.5842 | 0.0 | 70.81 Neigh | 0.35539 | 0.35539 | 0.35539 | 0.0 | 15.89 Comm | 0.10676 | 0.10676 | 0.10676 | 0.0 | 4.77 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.05 Other | | 0.1894 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 Neighbor list builds = 266 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332958 -2217.4061 -2217.4061 -5940.1668 1487.8592 -1293.4999 -18014.86 -2217.4061 0 1333000 -2217.5042 -2217.5042 105.97055 -186.70652 -1046.6923 1551.3105 -2217.5042 0 1333100 -2217.5098 -2217.5098 58.169432 76.263341 35.341423 62.903532 -2217.5098 0 1333200 -2217.51 -2217.51 15.333995 11.989931 20.703021 13.309034 -2217.51 0 1333300 -2217.51 -2217.51 1.4973587 -3.1949606 4.7515615 2.9354751 -2217.51 0 1333400 -2217.51 -2217.51 -36.003667 16.998562 -136.9522 11.942637 -2217.51 0 1333500 -2217.51 -2217.51 0.29367692 0.97922106 1.0879797 -1.18617 -2217.51 0 1333600 -2217.51 -2217.51 -0.0097904707 -0.31730723 0.086738364 0.20119746 -2217.51 0 1333700 -2217.51 -2217.51 -0.046151016 -0.091193003 -0.043283301 -0.0039767432 -2217.51 0 1333760 -2217.51 -2217.51 -0.0019240038 -0.0016240315 -0.0014831279 -0.0026648521 -2217.51 0 Loop time of 1.42314 on 1 procs for 802 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.40612707 -2217.50998481 -2217.50998481 Force two-norm initial, final = 17.9687 1.1179e-05 Force max component initial, final = 17.1251 2.53332e-06 Final line search alpha, max atom move = 1 2.53332e-06 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99692 | 0.99692 | 0.99692 | 0.0 | 70.05 Neigh | 0.24982 | 0.24982 | 0.24982 | 0.0 | 17.55 Comm | 0.057208 | 0.057208 | 0.057208 | 0.0 | 4.02 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.06 Other | | 0.1182 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 Neighbor list builds = 248 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 : 1333760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333760 -2218.6739 -2218.6739 -6301.4857 1391.5033 -1337.0891 -18958.871 -2218.6739 0 1333800 -2218.7836 -2218.7836 -1835.1924 -64.313144 -3158.257 -2283.0071 -2218.7836 0 1333900 -2218.79 -2218.79 36.634069 -34.178317 76.995581 67.084942 -2218.79 0 1334000 -2218.7901 -2218.7901 -14.371166 -4.7388802 1.0208945 -39.395511 -2218.7901 0 1334100 -2218.7902 -2218.7902 -11.96762 3.1946481 -27.227672 -11.869837 -2218.7902 0 1334200 -2218.7902 -2218.7902 1.0908375 1.2223038 0.18102313 1.8691855 -2218.7902 0 1334228 -2218.7902 -2218.7902 -0.28552662 -0.30724657 -0.10521681 -0.44411649 -2218.7902 0 Loop time of 0.931893 on 1 procs for 468 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 = -2218.67387539 -2218.79015976 -2218.79015976 Force two-norm initial, final = 18.8976 0.000582238 Force max component initial, final = 18.0147 0.000422021 Final line search alpha, max atom move = 1 0.000422021 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59852 | 0.59852 | 0.59852 | 0.0 | 64.23 Neigh | 0.22058 | 0.22058 | 0.22058 | 0.0 | 23.67 Comm | 0.039081 | 0.039081 | 0.039081 | 0.0 | 4.19 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.05 Other | | 0.07308 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 208 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334228 -2219.9487 -2219.9487 -6170.2043 1145.3666 -1277.6847 -18378.295 -2219.9487 0 1334300 -2220.0591 -2220.0591 -108.42599 94.291278 -511.66123 92.091988 -2220.0591 0 1334400 -2220.0604 -2220.0604 34.39746 63.759591 -26.449897 65.882686 -2220.0604 0 1334500 -2220.0605 -2220.0605 -7.5666561 -30.504771 5.0232266 2.781576 -2220.0605 0 1334600 -2220.0605 -2220.0605 1.7088994 1.8540819 0.62503799 2.6475783 -2220.0605 0 1334700 -2220.0605 -2220.0605 -2.7143848 -2.0217804 -6.7768667 0.65549267 -2220.0605 0 1334800 -2220.0605 -2220.0605 -0.042556567 -0.037487486 0.011470086 -0.1016523 -2220.0605 0 1334900 -2220.0605 -2220.0605 0.011117079 0.016730864 0.01176879 0.0048515819 -2220.0605 0 1335000 -2220.0605 -2220.0605 -3.5265133e-07 -1.115411e-07 -2.0576981e-07 -7.4064307e-07 -2220.0605 0 1335043 -2220.0605 -2220.0605 -1.8476711e-06 -5.3748576e-06 1.6325766e-06 -1.8007323e-06 -2220.0605 0 Loop time of 1.42576 on 1 procs for 815 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 = -2219.94871609 -2220.06051397 -2220.06051397 Force two-norm initial, final = 18.3231 5.61804e-09 Force max component initial, final = 17.4552 5.10203e-09 Final line search alpha, max atom move = 1 5.10203e-09 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0152 | 1.0152 | 1.0152 | 0.0 | 71.20 Neigh | 0.2321 | 0.2321 | 0.2321 | 0.0 | 16.28 Comm | 0.056798 | 0.056798 | 0.056798 | 0.0 | 3.98 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.06 Other | | 0.1207 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 224 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335043 -2221.0854 -2221.0854 -5351.4848 823.35169 -1024.3588 -15853.447 -2221.0854 0 1335100 -2221.1655 -2221.1655 1438.5901 608.8112 1248.1031 2458.8561 -2221.1655 0 1335200 -2221.1695 -2221.1695 -24.72281 7.3754984 -65.610922 -15.933006 -2221.1695 0 1335300 -2221.1696 -2221.1696 -83.843219 -107.41255 -129.24644 -14.870665 -2221.1696 0 1335400 -2221.1696 -2221.1696 0.32151571 -0.69809023 -1.1749533 2.8375907 -2221.1696 0 1335500 -2221.1696 -2221.1696 2.9397959 3.4545042 1.5027512 3.8621322 -2221.1696 0 1335600 -2221.1696 -2221.1696 -0.51930487 -0.46176302 -0.57017457 -0.52597703 -2221.1696 0 1335700 -2221.1696 -2221.1696 -0.0019622921 -0.0088804042 0.012964142 -0.0099706143 -2221.1696 0 1335800 -2221.1696 -2221.1696 -4.513668e-06 4.1186685e-06 -3.3579816e-06 -1.4301691e-05 -2221.1696 0 1335811 -2221.1696 -2221.1696 3.9087866e-07 1.6979726e-05 -1.0820357e-05 -4.9867328e-06 -2221.1696 0 Loop time of 1.41331 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.08540504 -2221.16958367 -2221.16958367 Force two-norm initial, final = 15.8103 2.26192e-08 Force max component initial, final = 15.0507 1.61122e-08 Final line search alpha, max atom move = 1 1.61122e-08 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95791 | 0.95791 | 0.95791 | 0.0 | 67.78 Neigh | 0.2831 | 0.2831 | 0.2831 | 0.0 | 20.03 Comm | 0.0576 | 0.0576 | 0.0576 | 0.0 | 4.08 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.05 Other | | 0.1137 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 278 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335811 -2221.8865 -2221.8865 -3777.0047 281.01983 -590.5591 -11021.475 -2221.8865 0 1335900 -2221.9267 -2221.9267 -143.65572 3.4232626 -589.53097 155.14053 -2221.9267 0 1336000 -2221.927 -2221.927 -48.682219 -30.958556 -22.892574 -92.195527 -2221.927 0 1336100 -2221.927 -2221.927 -1.2864131 28.745621 -15.238854 -17.366006 -2221.927 0 1336200 -2221.927 -2221.927 -7.8617548 -14.940002 -2.6976599 -5.9476022 -2221.927 0 1336300 -2221.927 -2221.927 0.059664745 -0.050683215 0.20171427 0.027963183 -2221.927 0 1336400 -2221.927 -2221.927 0.02512375 0.00091734828 0.028251112 0.046202789 -2221.927 0 1336486 -2221.927 -2221.927 0.23245518 0.23680461 0.24507282 0.21548812 -2221.927 0 Loop time of 1.27363 on 1 procs for 675 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 = -2221.8865257 -2221.9270474 -2221.9270474 Force two-norm initial, final = 10.9819 0.000431559 Force max component initial, final = 10.4597 0.000232535 Final line search alpha, max atom move = 1 0.000232535 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86993 | 0.86993 | 0.86993 | 0.0 | 68.30 Neigh | 0.24506 | 0.24506 | 0.24506 | 0.0 | 19.24 Comm | 0.051498 | 0.051498 | 0.051498 | 0.0 | 4.04 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.06 Other | | 0.1063 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 222 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336486 -2222.1615 -2222.1615 -1213.7215 -255.24956 138.50612 -3524.4211 -2222.1615 0 1336500 -2222.1662 -2222.1662 96.680873 332.33912 -279.98353 237.68702 -2222.1662 0 1336600 -2222.1671 -2222.1671 94.329168 195.03152 69.006441 18.949544 -2222.1671 0 1336700 -2222.1672 -2222.1672 -34.446743 31.422944 -117.15764 -17.605534 -2222.1672 0 1336800 -2222.1672 -2222.1672 -3.2102273 -1.1026056 -4.7987547 -3.7293217 -2222.1672 0 1336900 -2222.1672 -2222.1672 -3.6022788 -2.4623385 -6.2485864 -2.0959115 -2222.1672 0 1337000 -2222.1672 -2222.1672 0.36824472 0.56897665 0.33586315 0.19989435 -2222.1672 0 1337100 -2222.1672 -2222.1672 0.0012853978 0.0048804753 0.033716698 -0.03474098 -2222.1672 0 1337200 -2222.1672 -2222.1672 -0.0067830001 -0.0085444088 -0.0096980447 -0.0021065467 -2222.1672 0 1337242 -2222.1672 -2222.1672 4.0621365e-05 3.2609544e-05 2.9424174e-05 5.9830376e-05 -2222.1672 0 Loop time of 1.33834 on 1 procs for 756 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.16147168 -2222.16724538 -2222.16724538 Force two-norm initial, final = 3.58718 7.78705e-08 Force max component initial, final = 3.34399 5.67685e-08 Final line search alpha, max atom move = 1 5.67685e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95007 | 0.95007 | 0.95007 | 0.0 | 70.99 Neigh | 0.21938 | 0.21938 | 0.21938 | 0.0 | 16.39 Comm | 0.05344 | 0.05344 | 0.05344 | 0.0 | 3.99 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.06 Other | | 0.1144 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59846 ave 59846 max 59846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59846 Ave neighs/atom = 515.914 Neighbor list builds = 214 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337242 -2221.8295 -2221.8295 1692.6731 -940.21474 954.61794 5063.6161 -2221.8295 0 1337300 -2221.8386 -2221.8386 71.765981 23.15537 141.33222 50.810355 -2221.8386 0 1337400 -2221.8389 -2221.8389 49.074047 -13.706454 94.620715 66.307878 -2221.8389 0 1337500 -2221.8389 -2221.8389 -205.32022 -358.31448 -165.97276 -91.673406 -2221.8389 0 1337600 -2221.8389 -2221.8389 -0.16481407 7.8140091 -13.511548 5.2030964 -2221.8389 0 1337700 -2221.8389 -2221.8389 -1.2167954 -2.9085099 -0.71528473 -0.026591669 -2221.8389 0 1337800 -2221.8389 -2221.8389 0.010612359 -0.010128952 0.16504327 -0.12307724 -2221.8389 0 1337900 -2221.8389 -2221.8389 -0.0024435526 -0.0018372267 -0.0031451276 -0.0023483035 -2221.8389 0 1337976 -2221.8389 -2221.8389 -2.9313704e-05 -0.00030592312 -0.00064469688 0.00086267888 -2221.8389 0 Loop time of 1.27369 on 1 procs for 734 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 = -2221.82945401 -2221.83892604 -2221.83892604 Force two-norm initial, final = 5.24712 1.06723e-06 Force max component initial, final = 4.80404 8.18431e-07 Final line search alpha, max atom move = 1 8.18431e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90819 | 0.90819 | 0.90819 | 0.0 | 71.30 Neigh | 0.20766 | 0.20766 | 0.20766 | 0.0 | 16.30 Comm | 0.050423 | 0.050423 | 0.050423 | 0.0 | 3.96 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.06 Other | | 0.1065 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59866 ave 59866 max 59866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59866 Ave neighs/atom = 516.086 Neighbor list builds = 200 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337976 -2220.9895 -2220.9895 4411.7563 -1391.8085 1650.3284 12976.749 -2220.9895 0 1338000 -2221.0338 -2221.0338 -231.1876 -299.85987 -256.10591 -137.59703 -2221.0338 0 1338100 -2221.038 -2221.038 -485.85198 -726.56479 -59.047257 -671.94389 -2221.038 0 1338200 -2221.0382 -2221.0382 -18.28871 27.673931 -60.838692 -21.70137 -2221.0382 0 1338300 -2221.0382 -2221.0382 -0.86051712 -6.34821 7.5627529 -3.7960943 -2221.0382 0 1338400 -2221.0382 -2221.0382 0.1210187 0.62837263 -0.036648505 -0.22866802 -2221.0382 0 1338500 -2221.0382 -2221.0382 -0.16167185 -0.18620644 -0.095698242 -0.20311086 -2221.0382 0 1338600 -2221.0382 -2221.0382 -0.00010748239 -0.00059157634 -0.0030609036 0.0033300328 -2221.0382 0 1338606 -2221.0382 -2221.0382 -0.00098222275 -0.002865885 -0.0027253615 0.0026445782 -2221.0382 0 Loop time of 1.17869 on 1 procs for 630 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 = -2220.98951785 -2221.03819122 -2221.03819122 Force two-norm initial, final = 13.0721 4.52642e-06 Force max component initial, final = 12.3127 2.72027e-06 Final line search alpha, max atom move = 1 2.72027e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82712 | 0.82712 | 0.82712 | 0.0 | 70.17 Neigh | 0.1943 | 0.1943 | 0.1943 | 0.0 | 16.48 Comm | 0.044474 | 0.044474 | 0.044474 | 0.0 | 3.77 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.06 Other | | 0.1119 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 196 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338606 -2219.8565 -2219.8565 6127.3721 -1861.5062 2092.2477 18151.375 -2219.8565 0 1338700 -2219.9454 -2219.9454 -96.750459 7.0443668 -323.72863 26.432884 -2219.9454 0 1338800 -2219.9472 -2219.9472 -52.649056 -163.11266 13.396172 -8.2306759 -2219.9472 0 1338900 -2219.9472 -2219.9472 26.91851 5.135257 -14.488685 90.108958 -2219.9472 0 1339000 -2219.9472 -2219.9472 -12.100223 -22.493407 -20.42573 6.618468 -2219.9472 0 1339100 -2219.9472 -2219.9472 -1.4646713 -1.8420386 -2.555462 0.0034868604 -2219.9472 0 1339200 -2219.9472 -2219.9472 -0.23402888 0.091336399 -0.32482933 -0.46859372 -2219.9472 0 1339300 -2219.9472 -2219.9472 -0.0056812926 -0.03912674 0.010624409 0.011458453 -2219.9472 0 1339400 -2219.9472 -2219.9472 4.0908142e-05 -0.00015728321 0.00016450767 0.00011549997 -2219.9472 0 1339479 -2219.9472 -2219.9472 1.9277922e-05 -0.00010057356 -2.0264245e-05 0.00017867157 -2219.9472 0 Loop time of 1.62979 on 1 procs for 873 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 = -2219.85653912 -2219.94724299 -2219.94724299 Force two-norm initial, final = 18.2428 2.11144e-07 Force max component initial, final = 17.2269 1.69559e-07 Final line search alpha, max atom move = 1 1.69559e-07 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1012 | 1.1012 | 1.1012 | 0.0 | 67.56 Neigh | 0.34231 | 0.34231 | 0.34231 | 0.0 | 21.00 Comm | 0.061739 | 0.061739 | 0.061739 | 0.0 | 3.79 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.05 Other | | 0.1235 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 283 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339479 -2218.6345 -2218.6345 6877.5394 -2102.1739 2208.337 20526.455 -2218.6345 0 1339500 -2218.735 -2218.735 -151.0123 3888.4148 -1332.6439 -3008.8079 -2218.735 0 1339600 -2218.7462 -2218.7462 244.76412 438.80314 462.85732 -167.36812 -2218.7462 0 1339700 -2218.7465 -2218.7465 -17.151509 -16.484093 -49.289249 14.318815 -2218.7465 0 1339800 -2218.7465 -2218.7465 -0.45163066 3.6845673 -8.2671677 3.2277084 -2218.7465 0 1339900 -2218.7465 -2218.7465 0.42843087 -0.053311299 0.22484144 1.1137625 -2218.7465 0 1340000 -2218.7465 -2218.7465 0.20487142 -0.36069762 0.54854845 0.42676342 -2218.7465 0 1340100 -2218.7465 -2218.7465 0.0010374877 -0.0037496428 0.00023057606 0.0066315299 -2218.7465 0 1340196 -2218.7465 -2218.7465 0.0025361303 0.0023814869 0.0026803665 0.0025465375 -2218.7465 0 Loop time of 1.24015 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.63451162 -2218.7465344 -2218.7465344 Force two-norm initial, final = 20.5989 4.19403e-06 Force max component initial, final = 19.4878 2.54557e-06 Final line search alpha, max atom move = 1 2.54557e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87727 | 0.87727 | 0.87727 | 0.0 | 70.74 Neigh | 0.2094 | 0.2094 | 0.2094 | 0.0 | 16.88 Comm | 0.049478 | 0.049478 | 0.049478 | 0.0 | 3.99 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.05 Other | | 0.1032 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 208 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 : 1340196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340196 -2217.4593 -2217.4593 6879.4842 -2108.8525 2088.0637 20659.241 -2217.4593 0 1340200 -2217.4966 -2217.4966 -18211.725 -27667.129 -28585.238 1617.1907 -2217.4966 0 1340300 -2217.5688 -2217.5688 -213.17554 -8.2297449 -260.49851 -370.79838 -2217.5688 0 1340400 -2217.5697 -2217.5697 -7.1241844 -28.00468 54.605093 -47.972966 -2217.5697 0 1340500 -2217.5697 -2217.5697 -9.5448326 -14.881492 -1.1038443 -12.649162 -2217.5697 0 1340600 -2217.5697 -2217.5697 -5.0531094 8.1933784 -9.5699685 -13.782738 -2217.5697 0 1340700 -2217.5697 -2217.5697 -0.029739473 -0.039548141 -0.012497546 -0.037172732 -2217.5697 0 1340800 -2217.5697 -2217.5697 0.00057644004 0.00051478323 8.4770304e-05 0.0011297666 -2217.5697 0 1340900 -2217.5697 -2217.5697 0.00012086896 -9.5322668e-06 0.00012017384 0.00025196532 -2217.5697 0 1341000 -2217.5697 -2217.5697 1.1675751e-06 4.0463484e-08 9.5077455e-08 3.3671842e-06 -2217.5697 0 1341027 -2217.5697 -2217.5697 -1.0347037e-08 -1.1040564e-08 -3.0818077e-09 -1.6918738e-08 -2217.5697 0 Loop time of 1.47536 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.4592505 -2217.56974599 -2217.56974599 Force two-norm initial, final = 20.6971 1.4049e-10 Force max component initial, final = 19.6218 4.152e-11 Final line search alpha, max atom move = 1 4.152e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0195 | 1.0195 | 1.0195 | 0.0 | 69.10 Neigh | 0.27285 | 0.27285 | 0.27285 | 0.0 | 18.49 Comm | 0.059971 | 0.059971 | 0.059971 | 0.0 | 4.06 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.06 Other | | 0.1219 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 267 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341027 -2216.4036 -2216.4036 6260.7214 -2039.5981 1857.0282 18964.734 -2216.4036 0 1341100 -2216.4957 -2216.4957 387.85433 454.28676 -26.072608 735.34883 -2216.4957 0 1341200 -2216.4972 -2216.4972 -14.20561 -44.263974 -34.428213 36.075358 -2216.4972 0 1341300 -2216.4972 -2216.4972 41.223163 0.97665604 104.40703 18.285798 -2216.4972 0 1341400 -2216.4972 -2216.4972 1.2557468 3.8319163 -9.765542 9.7008662 -2216.4972 0 1341500 -2216.4972 -2216.4972 2.6776645 3.001245 1.8784025 3.1533461 -2216.4972 0 1341600 -2216.4972 -2216.4972 0.18101753 0.25743753 0.12133177 0.16428328 -2216.4972 0 1341700 -2216.4972 -2216.4972 0.12256061 0.11619967 0.10212408 0.14935809 -2216.4972 0 1341800 -2216.4972 -2216.4972 -0.27139214 -0.06435876 -0.51209831 -0.23771935 -2216.4972 0 1341859 -2216.4972 -2216.4972 -0.00049546286 -0.00046092335 -0.0016078287 0.00058236352 -2216.4972 0 Loop time of 1.48017 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.40364807 -2216.49721664 -2216.49721664 Force two-norm initial, final = 19.0032 3.69334e-06 Force max component initial, final = 18.0198 1.52823e-06 Final line search alpha, max atom move = 1 1.52823e-06 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0272 | 1.0272 | 1.0272 | 0.0 | 69.39 Neigh | 0.26969 | 0.26969 | 0.26969 | 0.0 | 18.22 Comm | 0.059893 | 0.059893 | 0.059893 | 0.0 | 4.05 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.06 Other | | 0.1223 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59852 ave 59852 max 59852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59852 Ave neighs/atom = 515.966 Neighbor list builds = 265 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341859 -2215.5025 -2215.5025 5413.3164 -1819.3111 1565.2539 16494.006 -2215.5025 0 1341900 -2215.57 -2215.57 -323.73808 -582.57643 -207.96649 -180.67131 -2215.57 0 1342000 -2215.5731 -2215.5731 265.13202 45.87233 433.50811 316.01563 -2215.5731 0 1342100 -2215.5732 -2215.5732 -21.809856 -61.280577 -8.4903865 4.341396 -2215.5732 0 1342200 -2215.5732 -2215.5732 3.5793936 -1.0175154 -11.333195 23.088891 -2215.5732 0 1342300 -2215.5732 -2215.5732 0.52911929 0.48274455 1.4522881 -0.34767476 -2215.5732 0 1342400 -2215.5732 -2215.5732 -0.96495119 -1.0702603 -1.4224182 -0.40217498 -2215.5732 0 1342500 -2215.5732 -2215.5732 -0.016870407 -0.16695833 -0.02277536 0.13912247 -2215.5732 0 1342600 -2215.5732 -2215.5732 0.028903647 0.028659328 0.023991827 0.034059785 -2215.5732 0 1342700 -2215.5732 -2215.5732 8.6895068e-05 0.00014203686 0.00018715853 -6.8510189e-05 -2215.5732 0 1342800 -2215.5732 -2215.5732 -1.7172733e-07 -5.6149171e-07 -9.7787693e-07 1.0241866e-06 -2215.5732 0 1342852 -2215.5732 -2215.5732 -1.0813488e-07 -4.4387447e-09 -6.8775184e-08 -2.511907e-07 -2215.5732 0 Loop time of 1.65744 on 1 procs for 993 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 = -2215.50251618 -2215.57324498 -2215.57324498 Force two-norm initial, final = 16.5204 4.71493e-10 Force max component initial, final = 15.6783 2.38763e-10 Final line search alpha, max atom move = 1 2.38763e-10 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2692 | 1.2692 | 1.2692 | 0.0 | 76.58 Neigh | 0.18333 | 0.18333 | 0.18333 | 0.0 | 11.06 Comm | 0.06138 | 0.06138 | 0.06138 | 0.0 | 3.70 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.06 Other | | 0.1422 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59812 ave 59812 max 59812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59812 Ave neighs/atom = 515.621 Neighbor list builds = 183 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342852 -2214.7687 -2214.7687 4435.5118 -1514.8345 1257.916 13563.454 -2214.7687 0 1342900 -2214.8148 -2214.8148 -621.93267 -890.18586 -1032.2105 56.59833 -2214.8148 0 1343000 -2214.8168 -2214.8168 -287.50497 224.82021 -331.45239 -755.88273 -2214.8168 0 1343100 -2214.817 -2214.817 27.969718 -10.799817 28.591643 66.117329 -2214.817 0 1343200 -2214.817 -2214.817 15.158309 5.3707739 13.12612 26.978032 -2214.817 0 1343300 -2214.817 -2214.817 -0.057992465 0.1429231 -0.30155105 -0.015349439 -2214.817 0 1343400 -2214.817 -2214.817 -0.47268834 -0.013209094 -1.0314809 -0.37337503 -2214.817 0 1343500 -2214.817 -2214.817 -0.099813335 0.0055884317 -0.13795424 -0.1670742 -2214.817 0 1343600 -2214.817 -2214.817 0.20762959 0.017915416 0.73464345 -0.12967011 -2214.817 0 1343669 -2214.817 -2214.817 -0.010450881 0.061629282 -0.034923603 -0.058058321 -2214.817 0 Loop time of 1.32824 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.76870295 -2214.81701963 -2214.81701963 Force two-norm initial, final = 13.5802 9.06237e-05 Force max component initial, final = 12.8971 5.86212e-05 Final line search alpha, max atom move = 1 5.86212e-05 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98529 | 0.98529 | 0.98529 | 0.0 | 74.18 Neigh | 0.17591 | 0.17591 | 0.17591 | 0.0 | 13.24 Comm | 0.051677 | 0.051677 | 0.051677 | 0.0 | 3.89 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.06 Other | | 0.1144 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59784 ave 59784 max 59784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59784 Ave neighs/atom = 515.379 Neighbor list builds = 172 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343669 -2214.2067 -2214.2067 3371.5861 -1240.6365 946.05629 10409.339 -2214.2067 0 1343700 -2214.2334 -2214.2334 -485.77144 -1160.8757 -1273.187 976.74838 -2214.2334 0 1343800 -2214.2354 -2214.2354 -1.4208594 100.24699 -29.53448 -74.975092 -2214.2354 0 1343900 -2214.2356 -2214.2356 7.6131477 4.4929162 2.9152055 15.431321 -2214.2356 0 1344000 -2214.2356 -2214.2356 0.10560937 1.1614107 -3.1147484 2.2701657 -2214.2356 0 1344100 -2214.2356 -2214.2356 0.104287 0.096445101 -0.35654125 0.57295717 -2214.2356 0 1344200 -2214.2356 -2214.2356 -0.10779672 -0.10847632 -0.060601683 -0.15431214 -2214.2356 0 1344300 -2214.2356 -2214.2356 0.00021892402 -0.00073357167 0.00047681955 0.00091352417 -2214.2356 0 1344400 -2214.2356 -2214.2356 1.083933e-05 1.0116021e-05 1.2110944e-05 1.0291026e-05 -2214.2356 0 1344460 -2214.2356 -2214.2356 -7.3282983e-08 -9.4142896e-08 1.1211787e-08 -1.3691784e-07 -2214.2356 0 Loop time of 1.37856 on 1 procs for 791 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.20667649 -2214.23556819 -2214.23556819 Force two-norm initial, final = 10.4283 3.32351e-10 Force max component initial, final = 9.90086 1.30229e-10 Final line search alpha, max atom move = 1 1.30229e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98484 | 0.98484 | 0.98484 | 0.0 | 71.44 Neigh | 0.21971 | 0.21971 | 0.21971 | 0.0 | 15.94 Comm | 0.055026 | 0.055026 | 0.055026 | 0.0 | 3.99 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.06 Other | | 0.118 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59780 ave 59780 max 59780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59780 Ave neighs/atom = 515.345 Neighbor list builds = 214 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344460 -2213.8158 -2213.8158 2343.0195 -950.79466 656.58643 7323.2667 -2213.8158 0 1344500 -2213.8294 -2213.8294 -16.975046 14.081946 14.38875 -79.395834 -2213.8294 0 1344600 -2213.8302 -2213.8302 -34.735006 -56.101438 -26.186373 -21.917206 -2213.8302 0 1344700 -2213.8302 -2213.8302 -0.13681291 -13.348035 3.1758819 9.7617139 -2213.8302 0 1344800 -2213.8302 -2213.8302 0.30890409 -2.9214511 5.1304932 -1.2823299 -2213.8302 0 1344900 -2213.8302 -2213.8302 -0.029597871 0.59034436 1.8090171 -2.4881551 -2213.8302 0 1345000 -2213.8302 -2213.8302 0.56528173 0.35715309 1.0141356 0.32455648 -2213.8302 0 1345100 -2213.8302 -2213.8302 0.055947465 0.09964786 0.30203442 -0.23383988 -2213.8302 0 1345200 -2213.8302 -2213.8302 -0.32555547 -0.18921823 -0.21095716 -0.57649103 -2213.8302 0 1345300 -2213.8302 -2213.8302 -0.0082586962 -0.0061596719 0.0014770247 -0.020093441 -2213.8302 0 1345400 -2213.8302 -2213.8302 -5.4469042e-05 3.2476044e-05 -3.174738e-05 -0.00016413579 -2213.8302 0 1345500 -2213.8302 -2213.8302 -7.1535768e-07 -3.1636623e-06 -3.7932138e-06 4.810803e-06 -2213.8302 0 1345556 -2213.8302 -2213.8302 9.9056338e-08 2.6036604e-07 9.5124853e-08 -5.8321881e-08 -2213.8302 0 Loop time of 1.70947 on 1 procs for 1096 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.81583649 -2213.83016817 -2213.83016817 Force two-norm initial, final = 7.33864 2.78784e-10 Force max component initial, final = 6.96714 2.4775e-10 Final line search alpha, max atom move = 1 2.4775e-10 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3217 | 1.3217 | 1.3217 | 0.0 | 77.32 Neigh | 0.1669 | 0.1669 | 0.1669 | 0.0 | 9.76 Comm | 0.064903 | 0.064903 | 0.064903 | 0.0 | 3.80 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.06 Other | | 0.1547 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59769 ave 59769 max 59769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59769 Ave neighs/atom = 515.25 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 : 1345556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345556 -2213.5951 -2213.5951 1368.6282 -443.98239 402.01608 4147.8508 -2213.5951 0 1345600 -2213.5997 -2213.5997 -95.311522 2.0253838 -203.04086 -84.919088 -2213.5997 0 1345700 -2213.5999 -2213.5999 3.6750551 -35.762747 -3.37927 50.167182 -2213.5999 0 1345800 -2213.5999 -2213.5999 -0.58916932 -1.6110306 0.040863246 -0.19734062 -2213.5999 0 1345900 -2213.5999 -2213.5999 0.26367454 0.24086646 0.30186775 0.2482894 -2213.5999 0 1346000 -2213.5999 -2213.5999 -0.0055955427 0.0023976781 0.00078828151 -0.019972588 -2213.5999 0 1346100 -2213.5999 -2213.5999 -5.6941774e-05 0.00084995492 -0.00081024373 -0.00021053651 -2213.5999 0 1346177 -2213.5999 -2213.5999 1.168831e-06 5.2075775e-06 -2.7266695e-06 1.0255851e-06 -2213.5999 0 Loop time of 1.03939 on 1 procs for 621 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.59514577 -2213.59994824 -2213.59994824 Force two-norm initial, final = 4.15313 1.41996e-08 Force max component initial, final = 3.94679 4.95566e-09 Final line search alpha, max atom move = 1 4.95566e-09 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76291 | 0.76291 | 0.76291 | 0.0 | 73.40 Neigh | 0.14348 | 0.14348 | 0.14348 | 0.0 | 13.80 Comm | 0.041004 | 0.041004 | 0.041004 | 0.0 | 3.94 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.06 Other | | 0.0912 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 146 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346177 -2213.5431 -2213.5431 305.61054 -140.35976 81.173856 976.01752 -2213.5431 0 1346200 -2213.5435 -2213.5435 0.50176108 -42.36481 51.189273 -7.3191793 -2213.5435 0 1346300 -2213.5436 -2213.5436 91.492775 99.189952 89.435258 85.853114 -2213.5436 0 1346400 -2213.5436 -2213.5436 -0.75982623 9.0633823 -7.2545124 -4.0883485 -2213.5436 0 1346500 -2213.5436 -2213.5436 -2.1015457 -2.5275647 -0.90774694 -2.8693254 -2213.5436 0 1346600 -2213.5436 -2213.5436 0.028901954 -0.31807142 0.16072922 0.24404806 -2213.5436 0 1346673 -2213.5436 -2213.5436 0.089217395 -0.05253986 0.10255191 0.21764013 -2213.5436 0 Loop time of 0.804462 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.5430948 -2213.54358789 -2213.54358789 Force two-norm initial, final = 1.01024 0.00023572 Force max component initial, final = 0.928794 0.00020711 Final line search alpha, max atom move = 1 0.00020711 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57737 | 0.57737 | 0.57737 | 0.0 | 71.77 Neigh | 0.12765 | 0.12765 | 0.12765 | 0.0 | 15.87 Comm | 0.032196 | 0.032196 | 0.032196 | 0.0 | 4.00 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.01 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.06 Other | | 0.06664 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59718 ave 59718 max 59718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59718 Ave neighs/atom = 514.81 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 : 1346673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346673 -2213.6593 -2213.6593 -655.80317 276.03986 -201.64361 -2041.8058 -2213.6593 0 1346700 -2213.6605 -2213.6605 -5.732574 230.59787 44.802786 -292.59838 -2213.6605 0 1346800 -2213.6607 -2213.6607 -3.5657344 -12.21199 -1.3776432 2.8924303 -2213.6607 0 1346900 -2213.6607 -2213.6607 -6.4094683 -2.0406435 -1.1343199 -16.053441 -2213.6607 0 1347000 -2213.6607 -2213.6607 -2.0622666 0.44759025 1.054632 -7.6890221 -2213.6607 0 1347100 -2213.6607 -2213.6607 -0.034473252 -2.3187431 2.429628 -0.21430468 -2213.6607 0 1347168 -2213.6607 -2213.6607 -0.39182037 -0.34762936 -0.60671983 -0.22111191 -2213.6607 0 Loop time of 0.876878 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.65934464 -2213.66068236 -2213.66068236 Force two-norm initial, final = 2.05858 0.000713136 Force max component initial, final = 1.94306 0.000577353 Final line search alpha, max atom move = 1 0.000577353 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61039 | 0.61039 | 0.61039 | 0.0 | 69.61 Neigh | 0.15562 | 0.15562 | 0.15562 | 0.0 | 17.75 Comm | 0.035812 | 0.035812 | 0.035812 | 0.0 | 4.08 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.06 Other | | 0.07438 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 Neighbor list builds = 148 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347168 -2213.9447 -2213.9447 -1564.1581 652.45276 -434.39218 -4910.5349 -2213.9447 0 1347200 -2213.9512 -2213.9512 47.045971 763.862 -27.498547 -595.22554 -2213.9512 0 1347300 -2213.9518 -2213.9518 -0.51933492 -29.006608 70.11578 -42.667176 -2213.9518 0 1347400 -2213.9518 -2213.9518 -5.4774198 13.14621 -4.2450927 -25.333377 -2213.9518 0 1347500 -2213.9518 -2213.9518 2.0370457 4.1137055 9.565997 -7.5685655 -2213.9518 0 1347600 -2213.9518 -2213.9518 0.0026241269 0.024497255 -0.022481792 0.0058569177 -2213.9518 0 1347639 -2213.9518 -2213.9518 0.08530939 0.074594483 0.14186567 0.039468018 -2213.9518 0 Loop time of 0.916997 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.94467526 -2213.95178378 -2213.95178378 Force two-norm initial, final = 4.92738 0.000161617 Force max component initial, final = 4.67283 0.000134984 Final line search alpha, max atom move = 1 0.000134984 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58667 | 0.58667 | 0.58667 | 0.0 | 63.98 Neigh | 0.21858 | 0.21858 | 0.21858 | 0.0 | 23.84 Comm | 0.038957 | 0.038957 | 0.038957 | 0.0 | 4.25 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.06 Other | | 0.07218 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 208 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347639 -2214.4001 -2214.4001 -2566.7543 912.81004 -732.45 -7880.6228 -2214.4001 0 1347700 -2214.4175 -2214.4175 84.675828 240.85112 89.194268 -76.017905 -2214.4175 0 1347800 -2214.418 -2214.418 -228.91926 -346.92357 -262.11674 -77.717469 -2214.418 0 1347900 -2214.418 -2214.418 3.4963317 -5.2730174 5.8963676 9.8656448 -2214.418 0 1348000 -2214.418 -2214.418 -0.96890963 -0.79082673 -1.2565175 -0.8593847 -2214.418 0 1348100 -2214.418 -2214.418 0.032311995 0.083031071 -0.11808239 0.1319873 -2214.418 0 1348200 -2214.418 -2214.418 0.00059989805 -0.00097809779 0.00061125895 0.002166533 -2214.418 0 1348269 -2214.418 -2214.418 -1.9324398e-05 3.3315132e-05 -1.3184373e-05 -7.8103952e-05 -2214.418 0 Loop time of 1.22422 on 1 procs for 630 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 = -2214.40012441 -2214.41800818 -2214.41800818 Force two-norm initial, final = 7.88084 8.1964e-08 Force max component initial, final = 7.49828 7.43149e-08 Final line search alpha, max atom move = 1 7.43149e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82483 | 0.82483 | 0.82483 | 0.0 | 67.38 Neigh | 0.23163 | 0.23163 | 0.23163 | 0.0 | 18.92 Comm | 0.070715 | 0.070715 | 0.070715 | 0.0 | 5.78 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.05 Other | | 0.09626 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 228 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 : 1348269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348269 -2215.027 -2215.027 -3423.1948 1137.6237 -955.77226 -10451.436 -2215.027 0 1348300 -2215.0566 -2215.0566 -212.0817 155.06207 -118.85389 -672.45327 -2215.0566 0 1348400 -2215.0596 -2215.0596 -51.585404 -233.25391 -211.03895 289.53665 -2215.0596 0 1348500 -2215.0597 -2215.0597 41.783518 -58.550456 148.71478 35.186228 -2215.0597 0 1348600 -2215.0597 -2215.0597 -16.417015 -24.951045 -31.479721 7.1797209 -2215.0597 0 1348700 -2215.0597 -2215.0597 -2.40378 3.7812312 -6.5215589 -4.4710121 -2215.0597 0 1348800 -2215.0597 -2215.0597 -0.78232055 -1.0520746 -0.82099658 -0.47389043 -2215.0597 0 1348821 -2215.0597 -2215.0597 -0.0055312911 0.40492787 0.068892742 -0.49041448 -2215.0597 0 Loop time of 0.993697 on 1 procs for 552 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.02695395 -2215.05967885 -2215.05967885 Force two-norm initial, final = 10.4551 0.000711669 Force max component initial, final = 9.94249 0.000466536 Final line search alpha, max atom move = 1 0.000466536 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67154 | 0.67154 | 0.67154 | 0.0 | 67.58 Neigh | 0.19958 | 0.19958 | 0.19958 | 0.0 | 20.08 Comm | 0.041168 | 0.041168 | 0.041168 | 0.0 | 4.14 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.06 Other | | 0.08069 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 200 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348821 -2215.8241 -2215.8241 -4210.781 1425.4402 -1150.0017 -12907.781 -2215.8241 0 1348900 -2215.8743 -2215.8743 -54.968695 91.220206 -113.01941 -143.10688 -2215.8743 0 1349000 -2215.875 -2215.875 59.61776 12.819591 125.52294 40.510754 -2215.875 0 1349100 -2215.8751 -2215.8751 -5.4202339 -8.8555264 -1.7128651 -5.6923103 -2215.8751 0 1349200 -2215.8751 -2215.8751 0.0058370276 -0.023576992 -0.013656585 0.05474466 -2215.8751 0 1349300 -2215.8751 -2215.8751 -0.003662512 -0.00064305126 -0.006446919 -0.0038975658 -2215.8751 0 1349384 -2215.8751 -2215.8751 5.187754e-05 4.9936268e-06 9.4275814e-05 5.636318e-05 -2215.8751 0 Loop time of 1.00377 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.82407389 -2215.875102 -2215.875102 Force two-norm initial, final = 12.917 1.49527e-07 Force max component initial, final = 12.2761 8.96374e-08 Final line search alpha, max atom move = 1 8.96374e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68615 | 0.68615 | 0.68615 | 0.0 | 68.36 Neigh | 0.1923 | 0.1923 | 0.1923 | 0.0 | 19.16 Comm | 0.041231 | 0.041231 | 0.041231 | 0.0 | 4.11 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.06 Other | | 0.08334 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 Neighbor list builds = 184 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349384 -2216.7819 -2216.7819 -4973.467 1624.3637 -1422.3464 -15122.418 -2216.7819 0 1349400 -2216.8422 -2216.8422 -1197.9247 -1636.0193 -810.7046 -1147.0502 -2216.8422 0 1349500 -2216.853 -2216.853 33.700802 -53.745606 -226.71528 381.56329 -2216.853 0 1349600 -2216.8533 -2216.8533 3.3738577 21.292123 13.175477 -24.346026 -2216.8533 0 1349700 -2216.8533 -2216.8533 50.930591 42.933489 105.18477 4.6735086 -2216.8533 0 1349800 -2216.8533 -2216.8533 3.9397946 2.7025168 4.1654362 4.9514308 -2216.8533 0 1349830 -2216.8533 -2216.8533 -0.5997428 -0.59544238 -0.47801506 -0.72577097 -2216.8533 0 Loop time of 0.879937 on 1 procs for 446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.78193752 -2216.85330429 -2216.85330429 Force two-norm initial, final = 15.1369 0.00122531 Force max component initial, final = 14.3779 0.000690056 Final line search alpha, max atom move = 1 0.000690056 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53402 | 0.53402 | 0.53402 | 0.0 | 60.69 Neigh | 0.24179 | 0.24179 | 0.24179 | 0.0 | 27.48 Comm | 0.038346 | 0.038346 | 0.038346 | 0.0 | 4.36 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.05 Other | | 0.06521 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 Neighbor list builds = 246 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349830 -2217.8781 -2217.8781 -5515.3053 1767.3699 -1564.3171 -16748.969 -2217.8781 0 1349900 -2217.9659 -2217.9659 -326.35738 -14.602443 -296.77668 -667.69301 -2217.9659 0 1350000 -2217.9677 -2217.9677 -44.754722 -49.103844 -61.238303 -23.922018 -2217.9677 0 1350100 -2217.9677 -2217.9677 -7.1718202 -13.560826 -11.825192 3.8705566 -2217.9677 0 1350200 -2217.9677 -2217.9677 -1.2890588 0.49809099 -2.189343 -2.1759244 -2217.9677 0 1350300 -2217.9677 -2217.9677 -10.030333 -21.870139 6.0905209 -14.311382 -2217.9677 0 1350400 -2217.9677 -2217.9677 0.30433903 0.60730226 -0.2080903 0.51380512 -2217.9677 0 1350500 -2217.9677 -2217.9677 0.17108465 0.018898965 0.28072018 0.21363481 -2217.9677 0 1350600 -2217.9677 -2217.9677 0.090208113 -0.25845935 0.14819814 0.38088554 -2217.9677 0 1350700 -2217.9677 -2217.9677 0.0070934109 0.012824792 0.0062310763 0.0022243647 -2217.9677 0 1350800 -2217.9677 -2217.9677 0.0017314164 0.010306228 -0.0044168536 -0.00069512563 -2217.9677 0 1350900 -2217.9677 -2217.9677 0.00056076233 -0.00079394318 0.0025033413 -2.7111132e-05 -2217.9677 0 1350986 -2217.9677 -2217.9677 -1.7229717e-06 -5.9613854e-07 -3.6308736e-06 -9.4190304e-07 -2217.9677 0 Loop time of 1.79083 on 1 procs for 1156 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.87807718 -2217.9677371 -2217.9677371 Force two-norm initial, final = 16.771 3.62958e-09 Force max component initial, final = 15.9186 3.44968e-09 Final line search alpha, max atom move = 1 3.44968e-09 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3647 | 1.3647 | 1.3647 | 0.0 | 76.21 Neigh | 0.19174 | 0.19174 | 0.19174 | 0.0 | 10.71 Comm | 0.069293 | 0.069293 | 0.069293 | 0.0 | 3.87 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.06 Other | | 0.1637 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 Neighbor list builds = 196 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350986 -2219.0631 -2219.0631 -5896.4661 1752.3131 -1732.4045 -17709.307 -2219.0631 0 1351000 -2219.144 -2219.144 -1110.1451 -1710.5919 -422.19025 -1197.6533 -2219.144 0 1351100 -2219.1636 -2219.1636 -124.26709 404.70042 -204.0156 -573.48609 -2219.1636 0 1351200 -2219.1641 -2219.1641 -26.847516 -46.533495 -11.778491 -22.230562 -2219.1641 0 1351300 -2219.1641 -2219.1641 -3.8163346 -0.82736957 -1.6896786 -8.9319557 -2219.1641 0 1351400 -2219.1641 -2219.1641 -2.1607362 -1.8118866 -1.0714196 -3.5989026 -2219.1641 0 1351500 -2219.1641 -2219.1641 0.11544047 0.10707432 0.085876819 0.15337029 -2219.1641 0 1351600 -2219.1641 -2219.1641 -0.0030814219 -0.0015150537 -0.0054442966 -0.0022849155 -2219.1641 0 1351637 -2219.1641 -2219.1641 0.0011722598 0.0011599737 0.0016171372 0.00073966838 -2219.1641 0 Loop time of 1.19024 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 = -2219.06312221 -2219.16409022 -2219.16409022 Force two-norm initial, final = 17.7268 2.68359e-06 Force max component initial, final = 16.8246 1.53582e-06 Final line search alpha, max atom move = 1 1.53582e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7791 | 0.7791 | 0.7791 | 0.0 | 65.46 Neigh | 0.26377 | 0.26377 | 0.26377 | 0.0 | 22.16 Comm | 0.050586 | 0.050586 | 0.050586 | 0.0 | 4.25 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.06 Other | | 0.09595 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 262 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 : 1351637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351637 -2220.2482 -2220.2482 -5757.1403 1697.8918 -1852.4441 -17116.869 -2220.2482 0 1351700 -2220.3429 -2220.3429 -52.425187 -73.078821 -112.56678 28.370035 -2220.3429 0 1351800 -2220.3444 -2220.3444 185.27158 -296.77307 873.93362 -21.345808 -2220.3444 0 1351900 -2220.3449 -2220.3449 6.46173 12.817358 -3.3398188 9.9076513 -2220.3449 0 1352000 -2220.3449 -2220.3449 9.509952 8.6894554 12.689474 7.1509261 -2220.3449 0 1352100 -2220.3449 -2220.3449 -0.70456853 2.9740508 -5.2363643 0.1486079 -2220.3449 0 1352200 -2220.3449 -2220.3449 -0.15170497 -0.097650635 -0.34811679 -0.0093474674 -2220.3449 0 1352300 -2220.3449 -2220.3449 0.0032706755 -0.010518501 -0.0067560546 0.027086582 -2220.3449 0 1352400 -2220.3449 -2220.3449 0.00018937674 -0.00010339886 0.0012891935 -0.0006176644 -2220.3449 0 1352492 -2220.3449 -2220.3449 2.7986727e-06 -2.5701853e-05 -4.9857635e-05 8.3955506e-05 -2220.3449 0 Loop time of 1.41864 on 1 procs for 855 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.24820836 -2220.34493884 -2220.34493884 Force two-norm initial, final = 17.1668 2.10241e-07 Force max component initial, final = 16.2551 7.97336e-08 Final line search alpha, max atom move = 1 7.97336e-08 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99491 | 0.99491 | 0.99491 | 0.0 | 70.13 Neigh | 0.24567 | 0.24567 | 0.24567 | 0.0 | 17.32 Comm | 0.058335 | 0.058335 | 0.058335 | 0.0 | 4.11 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.06 Other | | 0.1187 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 264 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352492 -2221.2881 -2221.2881 -4932.2548 1490.5582 -1699.4248 -14587.898 -2221.2881 0 1352500 -2221.3367 -2221.3367 -3153.7484 -4002.9536 -2516.6439 -2941.6478 -2221.3367 0 1352600 -2221.3585 -2221.3585 350.88634 595.67773 257.2474 199.73389 -2221.3585 0 1352700 -2221.3589 -2221.3589 -5.474367 -111.25395 52.299005 42.53184 -2221.3589 0 1352800 -2221.3589 -2221.3589 -9.7822321 -33.768053 -6.8300275 11.251385 -2221.3589 0 1352900 -2221.3589 -2221.3589 -0.02075963 0.24402244 -1.4174503 1.111149 -2221.3589 0 1353000 -2221.3589 -2221.3589 0.038629564 0.13782274 0.24321697 -0.26515102 -2221.3589 0 1353100 -2221.3589 -2221.3589 0.069165611 -0.060711101 0.018873726 0.24933421 -2221.3589 0 1353200 -2221.3589 -2221.3589 0.0051962508 0.0043507969 0.010250272 0.00098768341 -2221.3589 0 1353300 -2221.3589 -2221.3589 -0.00054246957 -0.00055420284 -0.00082854206 -0.00024466381 -2221.3589 0 1353400 -2221.3589 -2221.3589 -3.5639238e-05 -7.8895147e-05 -2.1230269e-05 -6.7922974e-06 -2221.3589 0 1353426 -2221.3589 -2221.3589 9.4110335e-06 -0.00012569916 3.4982015e-05 0.00011895024 -2221.3589 0 Loop time of 1.45696 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.28805383 -2221.35893305 -2221.35893305 Force two-norm initial, final = 14.6607 1.78196e-07 Force max component initial, final = 13.848 1.19268e-07 Final line search alpha, max atom move = 1 1.19268e-07 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0785 | 1.0785 | 1.0785 | 0.0 | 74.03 Neigh | 0.19173 | 0.19173 | 0.19173 | 0.0 | 13.16 Comm | 0.057716 | 0.057716 | 0.057716 | 0.0 | 3.96 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.06 Other | | 0.1278 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 206 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353426 -2221.9853 -2221.9853 -3296.5293 1106.9305 -1325.5432 -9670.9752 -2221.9853 0 1353500 -2222.0158 -2222.0158 212.4979 31.227701 976.20737 -369.94138 -2222.0158 0 1353600 -2222.0166 -2222.0166 16.871748 21.931703 -46.704813 75.388354 -2222.0166 0 1353700 -2222.0166 -2222.0166 27.596924 15.352631 3.4185214 64.01962 -2222.0166 0 1353800 -2222.0166 -2222.0166 -0.39184774 -0.99343627 -0.092543726 -0.089563216 -2222.0166 0 1353900 -2222.0166 -2222.0166 0.52187471 1.0293035 0.92400345 -0.38768283 -2222.0166 0 1353959 -2222.0166 -2222.0166 -0.061470122 -0.12473038 -0.084270977 0.024590992 -2222.0166 0 Loop time of 0.928806 on 1 procs for 533 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 = -2221.98527997 -2222.01661664 -2222.01661664 Force two-norm initial, final = 9.76267 0.000202992 Force max component initial, final = 9.17748 0.000118328 Final line search alpha, max atom move = 1 0.000118328 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60207 | 0.60207 | 0.60207 | 0.0 | 64.82 Neigh | 0.21646 | 0.21646 | 0.21646 | 0.0 | 23.31 Comm | 0.039549 | 0.039549 | 0.039549 | 0.0 | 4.26 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.05 Other | | 0.07012 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 230 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353959 -2222.1513 -2222.1513 -660.84714 707.96734 -644.13772 -2046.371 -2222.1513 0 1354000 -2222.1543 -2222.1543 43.615382 33.509877 109.02581 -11.689539 -2222.1543 0 1354100 -2222.1545 -2222.1545 86.155841 130.81194 171.35294 -43.697363 -2222.1545 0 1354200 -2222.1545 -2222.1545 3.3991301 20.014388 -8.5862456 -1.2307524 -2222.1545 0 1354300 -2222.1545 -2222.1545 2.8966414 -9.1177306 12.861099 4.9465558 -2222.1545 0 1354400 -2222.1545 -2222.1545 -1.0565505 -0.1539575 0.69934997 -3.715044 -2222.1545 0 1354500 -2222.1545 -2222.1545 0.63197797 -0.35233255 0.7993813 1.4488852 -2222.1545 0 1354555 -2222.1545 -2222.1545 -0.30752278 -0.025250505 -0.71701511 -0.18030273 -2222.1545 0 Loop time of 0.990201 on 1 procs for 596 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 = -2222.15132355 -2222.15450853 -2222.15450853 Force two-norm initial, final = 2.34262 0.000773777 Force max component initial, final = 1.94155 0.00068028 Final line search alpha, max atom move = 1 0.00068028 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66914 | 0.66914 | 0.66914 | 0.0 | 67.58 Neigh | 0.20123 | 0.20123 | 0.20123 | 0.0 | 20.32 Comm | 0.041474 | 0.041474 | 0.041474 | 0.0 | 4.19 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.06 Other | | 0.07767 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 218 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354555 -2221.7092 -2221.7092 2292.6934 82.500585 157.63204 6637.9477 -2221.7092 0 1354600 -2221.7235 -2221.7235 58.240634 35.527171 27.509876 111.68485 -2221.7235 0 1354700 -2221.724 -2221.724 37.674196 28.827564 56.470658 27.724365 -2221.724 0 1354800 -2221.724 -2221.724 48.21848 43.59757 31.845873 69.211998 -2221.724 0 1354900 -2221.724 -2221.724 0.84290346 -1.3985558 1.0671228 2.8601434 -2221.724 0 1355000 -2221.724 -2221.724 -0.95631994 -1.4353384 -1.4877365 0.054115046 -2221.724 0 1355100 -2221.724 -2221.724 -0.098509522 -0.059708056 -0.17468197 -0.06113854 -2221.724 0 1355165 -2221.724 -2221.724 0.14011508 0.17616813 0.36363832 -0.1194612 -2221.724 0 Loop time of 1.07774 on 1 procs for 610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.70917143 -2221.72402224 -2221.72402224 Force two-norm initial, final = 6.64732 0.000428163 Force max component initial, final = 6.29768 0.000345039 Final line search alpha, max atom move = 1 0.000345039 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72447 | 0.72447 | 0.72447 | 0.0 | 67.22 Neigh | 0.21958 | 0.21958 | 0.21958 | 0.0 | 20.37 Comm | 0.045252 | 0.045252 | 0.045252 | 0.0 | 4.20 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.06 Other | | 0.0877 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59824 ave 59824 max 59824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59824 Ave neighs/atom = 515.724 Neighbor list builds = 232 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355165 -2220.7631 -2220.7631 5022.5657 -500.60647 909.47783 14658.826 -2220.7631 0 1355200 -2220.8204 -2220.8204 4.6462427 -43.822593 101.4988 -43.737481 -2220.8204 0 1355300 -2220.8241 -2220.8241 23.822484 -33.24812 -165.09026 269.80583 -2220.8241 0 1355400 -2220.8242 -2220.8242 -18.20908 -66.65651 55.639566 -43.610297 -2220.8242 0 1355500 -2220.8242 -2220.8242 -20.659794 -92.00304 -21.15829 51.181948 -2220.8242 0 1355600 -2220.8242 -2220.8242 -27.546681 -45.237167 -43.043421 5.6405457 -2220.8242 0 1355700 -2220.8242 -2220.8242 -7.6068426 -44.242688 13.501094 7.9210659 -2220.8242 0 1355800 -2220.8242 -2220.8242 -0.42848057 -0.74266952 0.0071675403 -0.54993974 -2220.8242 0 1355900 -2220.8242 -2220.8242 -0.0081965749 0.010742972 0.04393721 -0.079269907 -2220.8242 0 1355921 -2220.8242 -2220.8242 -0.00042152044 0.0019127384 0.011980413 -0.015157713 -2220.8242 0 Loop time of 1.29629 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.76313846 -2220.82424403 -2220.82424403 Force two-norm initial, final = 14.6138 2.65242e-05 Force max component initial, final = 13.9092 1.43817e-05 Final line search alpha, max atom move = 1 1.43817e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85497 | 0.85497 | 0.85497 | 0.0 | 65.96 Neigh | 0.28599 | 0.28599 | 0.28599 | 0.0 | 22.06 Comm | 0.05466 | 0.05466 | 0.05466 | 0.0 | 4.22 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.06 Other | | 0.09975 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59835 ave 59835 max 59835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59835 Ave neighs/atom = 515.819 Neighbor list builds = 301 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355921 -2219.531 -2219.531 6709.6078 -1144.8726 1375.4307 19898.265 -2219.531 0 1356000 -2219.6368 -2219.6368 -891.70957 -1767.7096 -83.123095 -824.29603 -2219.6368 0 1356100 -2219.6385 -2219.6385 -28.161913 -49.881444 4.4652341 -39.06953 -2219.6385 0 1356200 -2219.6385 -2219.6385 20.421191 31.92252 27.447526 1.8935269 -2219.6385 0 1356300 -2219.6385 -2219.6385 -6.6569456 -3.6366059 -8.245865 -8.088366 -2219.6385 0 1356400 -2219.6385 -2219.6385 -1.0317821 -0.39085186 0.92619245 -3.6306869 -2219.6385 0 1356500 -2219.6385 -2219.6385 4.721044 10.487699 0.9526767 2.7227566 -2219.6385 0 1356600 -2219.6385 -2219.6385 -0.40619262 -0.36646474 -0.54935618 -0.30275696 -2219.6385 0 1356684 -2219.6385 -2219.6385 -0.012085883 -0.015792393 -0.0084484911 -0.012016764 -2219.6385 0 Loop time of 1.29645 on 1 procs for 763 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 = -2219.53095046 -2219.63853166 -2219.63853166 Force two-norm initial, final = 19.8549 2.83474e-05 Force max component initial, final = 18.8861 1.49969e-05 Final line search alpha, max atom move = 1 1.49969e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90205 | 0.90205 | 0.90205 | 0.0 | 69.58 Neigh | 0.23182 | 0.23182 | 0.23182 | 0.0 | 17.88 Comm | 0.053514 | 0.053514 | 0.053514 | 0.0 | 4.13 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.06 Other | | 0.1081 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59823 ave 59823 max 59823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59823 Ave neighs/atom = 515.716 Neighbor list builds = 251 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356684 -2218.2184 -2218.2184 7450.7818 -1561.6772 1618.999 22295.023 -2218.2184 0 1356700 -2218.3312 -2218.3312 -589.28417 2444.2894 -2331.6394 -1880.5025 -2218.3312 0 1356800 -2218.3487 -2218.3487 -934.59418 -918.38222 -877.5059 -1007.8944 -2218.3487 0 1356900 -2218.3491 -2218.3491 -22.847667 -115.14024 -13.71391 60.311146 -2218.3491 0 1357000 -2218.3491 -2218.3491 4.7368987 4.6233674 3.417173 6.1701557 -2218.3491 0 1357100 -2218.3491 -2218.3491 1.0691789 4.7714296 -4.9542073 3.3903145 -2218.3491 0 1357200 -2218.3491 -2218.3491 -1.4385851 -4.8577225 1.1159771 -0.57400986 -2218.3491 0 1357300 -2218.3491 -2218.3491 -0.0029773073 -0.26044955 0.11170931 0.13980832 -2218.3491 0 1357400 -2218.3491 -2218.3491 0.29283926 0.29170203 0.32267261 0.26414312 -2218.3491 0 1357469 -2218.3491 -2218.3491 0.048058812 0.040957879 0.076055291 0.027163267 -2218.3491 0 Loop time of 1.29552 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.21839978 -2218.34910733 -2218.34910733 Force two-norm initial, final = 22.2516 8.95797e-05 Force max component initial, final = 21.1691 7.22411e-05 Final line search alpha, max atom move = 1 7.22411e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88809 | 0.88809 | 0.88809 | 0.0 | 68.55 Neigh | 0.25072 | 0.25072 | 0.25072 | 0.0 | 19.35 Comm | 0.053368 | 0.053368 | 0.053368 | 0.0 | 4.12 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.06 Other | | 0.1024 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 267 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357469 -2216.9607 -2216.9607 7395.7366 -1795.2854 1612.2072 22370.288 -2216.9607 0 1357500 -2217.0817 -2217.0817 -4658.1438 -3099.117 -3569.3598 -7305.9545 -2217.0817 0 1357600 -2217.089 -2217.089 72.266505 -14.325159 -25.777538 256.90221 -2217.089 0 1357700 -2217.089 -2217.089 -5.8436534 1.9645912 -25.187608 5.6920566 -2217.089 0 1357800 -2217.089 -2217.089 -8.1370888 -6.1064332 -13.960263 -4.3445699 -2217.089 0 1357900 -2217.089 -2217.089 -0.40993359 -1.8442046 -0.80378283 1.4181866 -2217.089 0 1358000 -2217.089 -2217.089 0.16358209 0.14129997 0.30790301 0.041543303 -2217.089 0 1358100 -2217.089 -2217.089 -0.012298497 -0.022785336 -0.0048734943 -0.0092366613 -2217.089 0 1358183 -2217.089 -2217.089 0.00045310504 0.00010874786 0.00076194122 0.00048862604 -2217.089 0 Loop time of 1.15987 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.96074203 -2217.08902557 -2217.08902557 Force two-norm initial, final = 22.3206 9.56762e-07 Force max component initial, final = 21.2499 7.24057e-07 Final line search alpha, max atom move = 1 7.24057e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82013 | 0.82013 | 0.82013 | 0.0 | 70.71 Neigh | 0.19542 | 0.19542 | 0.19542 | 0.0 | 16.85 Comm | 0.047239 | 0.047239 | 0.047239 | 0.0 | 4.07 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.06 Other | | 0.09624 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 211 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 : 1358183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358183 -2217.7445 -2217.7445 -3563.7935 -681.9344 672.46885 -10681.915 -2217.7445 0 1358200 -2217.7748 -2217.7748 22.551792 1418.6366 -601.53051 -749.45076 -2217.7748 0 1358300 -2217.7794 -2217.7794 -165.23878 115.26025 -283.42085 -327.55572 -2217.7794 0 1358400 -2217.7794 -2217.7794 3.5283705 16.838898 -14.371261 8.1174743 -2217.7794 0 1358500 -2217.7794 -2217.7794 -3.2275064 8.8269186 -17.935118 -0.57431953 -2217.7794 0 1358600 -2217.7794 -2217.7794 -1.0226089 0.68862086 -5.1070932 1.3506456 -2217.7794 0 1358700 -2217.7794 -2217.7794 3.7777741 3.7281884 3.5333324 4.0718014 -2217.7794 0 1358800 -2217.7794 -2217.7794 0.004833765 0.0080117566 -0.0067667998 0.013256338 -2217.7794 0 1358890 -2217.7794 -2217.7794 -0.00089562133 -0.00065086239 -0.00083772979 -0.0011982718 -2217.7794 0 Loop time of 1.22147 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.74449687 -2217.77944435 -2217.77944435 Force two-norm initial, final = 10.6379 1.60735e-06 Force max component initial, final = 10.1514 1.13879e-06 Final line search alpha, max atom move = 1 1.13879e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84225 | 0.84225 | 0.84225 | 0.0 | 68.95 Neigh | 0.22639 | 0.22639 | 0.22639 | 0.0 | 18.53 Comm | 0.050797 | 0.050797 | 0.050797 | 0.0 | 4.16 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.06 Other | | 0.1012 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59831 ave 59831 max 59831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59831 Ave neighs/atom = 515.784 Neighbor list builds = 240 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358890 -2216.5355 -2216.5355 6641.535 -2042.574 1807.6548 20159.524 -2216.5355 0 1358900 -2216.6195 -2216.6195 3379.6776 7968.9398 -164.82733 2334.9202 -2216.6195 0 1359000 -2216.64 -2216.64 22.497271 61.824208 -276.40543 282.07303 -2216.64 0 1359100 -2216.6406 -2216.6406 -27.618705 -31.144946 -9.5453 -42.165868 -2216.6406 0 1359200 -2216.6406 -2216.6406 -0.40057712 -11.513803 29.542122 -19.230051 -2216.6406 0 1359300 -2216.6406 -2216.6406 -0.71052085 -1.719342 -0.64504399 0.23282345 -2216.6406 0 1359400 -2216.6406 -2216.6406 0.082738543 0.18355844 0.11077537 -0.046118177 -2216.6406 0 1359484 -2216.6406 -2216.6406 0.012458577 -0.013848484 0.0033850267 0.047839189 -2216.6406 0 Loop time of 1.04014 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.53545351 -2216.6405942 -2216.6405942 Force two-norm initial, final = 20.1769 5.31517e-05 Force max component initial, final = 19.1537 4.54505e-05 Final line search alpha, max atom move = 1 4.54505e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67169 | 0.67169 | 0.67169 | 0.0 | 64.58 Neigh | 0.24452 | 0.24452 | 0.24452 | 0.0 | 23.51 Comm | 0.044402 | 0.044402 | 0.044402 | 0.0 | 4.27 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.05 Other | | 0.07887 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59831 ave 59831 max 59831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59831 Ave neighs/atom = 515.784 Neighbor list builds = 258 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359484 -2215.557 -2215.557 5927.8379 -1813.8333 1570.6232 18026.724 -2215.557 0 1359500 -2215.6291 -2215.6291 396.48001 1967.0819 -2947.6918 2170.0499 -2215.6291 0 1359600 -2215.6399 -2215.6399 37.885026 56.15008 -11.169593 68.67459 -2215.6399 0 1359700 -2215.6403 -2215.6403 -11.452179 -12.443938 -24.946098 3.0334978 -2215.6403 0 1359800 -2215.6403 -2215.6403 13.187058 10.197749 15.336808 14.026617 -2215.6403 0 1359900 -2215.6403 -2215.6403 1.7410965 1.076572 1.6225064 2.5242112 -2215.6403 0 1360000 -2215.6403 -2215.6403 -0.38314131 -0.44892907 -0.45304232 -0.24745255 -2215.6403 0 1360100 -2215.6403 -2215.6403 -0.57412462 -0.43685883 -0.62680809 -0.65870693 -2215.6403 0 1360200 -2215.6403 -2215.6403 0.41457052 0.31971427 0.59977975 0.32421754 -2215.6403 0 1360269 -2215.6403 -2215.6403 0.048719151 0.13840721 0.041820567 -0.034070322 -2215.6403 0 Loop time of 1.25872 on 1 procs for 785 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.55700449 -2215.64030325 -2215.64030325 Force two-norm initial, final = 18.021 0.000203467 Force max component initial, final = 17.1343 0.000131613 Final line search alpha, max atom move = 1 0.000131613 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91074 | 0.91074 | 0.91074 | 0.0 | 72.35 Neigh | 0.18927 | 0.18927 | 0.18927 | 0.0 | 15.04 Comm | 0.050661 | 0.050661 | 0.050661 | 0.0 | 4.02 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.06 Other | | 0.1071 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59831 ave 59831 max 59831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59831 Ave neighs/atom = 515.784 Neighbor list builds = 201 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 : 1360269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360269 -2214.7443 -2214.7443 4917.6029 -1622.8457 1284.8561 15090.798 -2214.7443 0 1360300 -2214.7995 -2214.7995 -3530.3033 -3670.0181 -4958.4322 -1962.4597 -2214.7995 0 1360400 -2214.8033 -2214.8033 46.149503 11.433151 9.9316405 117.08372 -2214.8033 0 1360500 -2214.8036 -2214.8036 14.975235 17.155371 -2.0436653 29.814 -2214.8036 0 1360600 -2214.8036 -2214.8036 3.7367887 0.39435919 -30.052419 40.868425 -2214.8036 0 1360700 -2214.8036 -2214.8036 -1.0763899 -1.0288609 -1.2117069 -0.98860196 -2214.8036 0 1360735 -2214.8036 -2214.8036 0.10634134 0.31617421 -0.32313369 0.3259835 -2214.8036 0 Loop time of 0.821081 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.74432561 -2214.80362184 -2214.80362184 Force two-norm initial, final = 15.094 0.000619167 Force max component initial, final = 14.3491 0.000309957 Final line search alpha, max atom move = 1 0.000309957 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52899 | 0.52899 | 0.52899 | 0.0 | 64.43 Neigh | 0.19575 | 0.19575 | 0.19575 | 0.0 | 23.84 Comm | 0.035147 | 0.035147 | 0.035147 | 0.0 | 4.28 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.05 Other | | 0.06069 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59780 ave 59780 max 59780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59780 Ave neighs/atom = 515.345 Neighbor list builds = 212 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360735 -2214.1028 -2214.1028 3886.9009 -1318.8699 999.75388 11979.819 -2214.1028 0 1360800 -2214.1396 -2214.1396 -33.811384 75.398926 -162.66056 -14.172514 -2214.1396 0 1360900 -2214.1406 -2214.1406 -14.945493 -20.328794 8.942063 -33.44975 -2214.1406 0 1361000 -2214.1406 -2214.1406 11.252042 7.6788377 29.129552 -3.0522636 -2214.1406 0 1361100 -2214.1406 -2214.1406 0.79747631 0.35562229 1.095313 0.94149365 -2214.1406 0 1361200 -2214.1406 -2214.1406 -0.25577989 -0.56979253 -0.095581333 -0.10196581 -2214.1406 0 1361296 -2214.1406 -2214.1406 -0.035401766 0.050795755 -0.082256219 -0.074744834 -2214.1406 0 Loop time of 0.906047 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 = -2214.1028492 -2214.14059582 -2214.14059582 Force two-norm initial, final = 11.9815 0.00011647 Force max component initial, final = 11.3947 7.8257e-05 Final line search alpha, max atom move = 1 7.8257e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63462 | 0.63462 | 0.63462 | 0.0 | 70.04 Neigh | 0.16065 | 0.16065 | 0.16065 | 0.0 | 17.73 Comm | 0.03703 | 0.03703 | 0.03703 | 0.0 | 4.09 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.06 Other | | 0.07312 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59772 ave 59772 max 59772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59772 Ave neighs/atom = 515.276 Neighbor list builds = 172 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361296 -2213.6322 -2213.6322 2873.8344 -1048.5885 752.24425 8917.8476 -2213.6322 0 1361300 -2213.6387 -2213.6387 -7820.5133 -11912.825 -12085.552 536.83688 -2213.6387 0 1361400 -2213.6529 -2213.6529 74.134069 393.51522 -181.85177 10.738755 -2213.6529 0 1361500 -2213.6531 -2213.6531 -2.1671509 -3.1380953 -0.60653796 -2.7568196 -2213.6531 0 1361600 -2213.6531 -2213.6531 -2.3511105 -3.5255666 -0.68720224 -2.8405626 -2213.6531 0 1361700 -2213.6531 -2213.6531 0.046867984 -0.054487347 0.15183769 0.043253612 -2213.6531 0 1361800 -2213.6531 -2213.6531 0.00123067 0.0042593124 -0.0039366417 0.0033693394 -2213.6531 0 1361900 -2213.6531 -2213.6531 8.33038e-05 -0.00031710884 0.00027141039 0.00029560985 -2213.6531 0 1361940 -2213.6531 -2213.6531 1.6783025e-05 3.9287083e-05 -9.3125126e-07 1.1993243e-05 -2213.6531 0 Loop time of 0.999953 on 1 procs for 644 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 = -2213.63224184 -2213.65309973 -2213.65309973 Force two-norm initial, final = 8.91715 4.13694e-08 Force max component initial, final = 8.48449 3.73862e-08 Final line search alpha, max atom move = 1 3.73862e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72847 | 0.72847 | 0.72847 | 0.0 | 72.85 Neigh | 0.14801 | 0.14801 | 0.14801 | 0.0 | 14.80 Comm | 0.039999 | 0.039999 | 0.039999 | 0.0 | 4.00 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.06 Other | | 0.08271 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59767 ave 59767 max 59767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59767 Ave neighs/atom = 515.233 Neighbor list builds = 160 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361940 -2213.3314 -2213.3314 1798.1885 -679.83542 455.42189 5618.9792 -2213.3314 0 1362000 -2213.3397 -2213.3397 -33.828371 -15.856393 -44.275927 -41.352793 -2213.3397 0 1362100 -2213.34 -2213.34 10.660202 14.772707 -2.5997045 19.807602 -2213.34 0 1362200 -2213.34 -2213.34 10.404345 2.9298355 13.085336 15.197863 -2213.34 0 1362300 -2213.34 -2213.34 1.1061302 2.0774845 -4.6969735 5.9378797 -2213.34 0 1362400 -2213.34 -2213.34 -1.1175098 -4.1021399 1.4833648 -0.7337544 -2213.34 0 1362500 -2213.34 -2213.34 -0.3395021 -1.180497 -0.83018793 0.99217858 -2213.34 0 1362600 -2213.34 -2213.34 -0.018219277 0.05332234 -0.054903854 -0.053076318 -2213.34 0 1362700 -2213.34 -2213.34 -0.00028063806 -0.00070725787 -1.865094e-05 -0.00011600537 -2213.34 0 1362788 -2213.34 -2213.34 0.00034549995 0.0010043808 -0.00073631161 0.00076843065 -2213.34 0 Loop time of 1.28408 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 = -2213.33136837 -2213.34004963 -2213.34004963 Force two-norm initial, final = 5.62691 1.49913e-06 Force max component initial, final = 5.34698 9.55897e-07 Final line search alpha, max atom move = 1 9.55897e-07 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98132 | 0.98132 | 0.98132 | 0.0 | 76.42 Neigh | 0.13898 | 0.13898 | 0.13898 | 0.0 | 10.82 Comm | 0.049658 | 0.049658 | 0.049658 | 0.0 | 3.87 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.06 Other | | 0.1132 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8076 ave 8076 max 8076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 142 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362788 -2213.198 -2213.198 832.48986 -266.15301 236.16752 2527.4551 -2213.198 0 1362800 -2213.1995 -2213.1995 -49.115517 -152.18875 40.877167 -36.034968 -2213.1995 0 1362900 -2213.1999 -2213.1999 83.22443 112.00556 38.404875 99.262858 -2213.1999 0 1363000 -2213.1999 -2213.1999 3.6670446 6.4786132 2.5612801 1.9612405 -2213.1999 0 1363100 -2213.1999 -2213.1999 -24.809732 -19.676796 -7.4158033 -47.336598 -2213.1999 0 1363200 -2213.1999 -2213.1999 0.10382505 0.13341603 0.21687884 -0.038819713 -2213.1999 0 1363204 -2213.1999 -2213.1999 -0.10168814 -0.39657254 -0.13189775 0.22340589 -2213.1999 0 Loop time of 0.701693 on 1 procs for 416 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 = -2213.19798348 -2213.19992997 -2213.19992997 Force two-norm initial, final = 2.53717 0.000490554 Force max component initial, final = 2.40542 0.000377448 Final line search alpha, max atom move = 1 0.000377448 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47546 | 0.47546 | 0.47546 | 0.0 | 67.76 Neigh | 0.14129 | 0.14129 | 0.14129 | 0.0 | 20.14 Comm | 0.029245 | 0.029245 | 0.029245 | 0.0 | 4.17 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.05 Other | | 0.05522 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59679 ave 59679 max 59679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59679 Ave neighs/atom = 514.474 Neighbor list builds = 150 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363204 -2213.2316 -2213.2316 -126.55737 151.67661 -19.710754 -511.63798 -2213.2316 0 1363300 -2213.2319 -2213.2319 -29.2643 -4.5875631 0.6300741 -83.835412 -2213.2319 0 1363400 -2213.2319 -2213.2319 10.636895 15.721522 25.205941 -9.0167793 -2213.2319 0 1363500 -2213.2319 -2213.2319 -1.321591 -2.9482729 0.53436677 -1.5508668 -2213.2319 0 1363600 -2213.2319 -2213.2319 1.7217592 0.75406238 2.9291056 1.4821095 -2213.2319 0 1363700 -2213.2319 -2213.2319 0.80304103 1.0268248 0.5830365 0.79926176 -2213.2319 0 1363800 -2213.2319 -2213.2319 0.35366393 0.33948777 0.22436012 0.49714391 -2213.2319 0 1363830 -2213.2319 -2213.2319 0.08507473 -0.0073456746 0.16590433 0.096665534 -2213.2319 0 Loop time of 0.999166 on 1 procs for 626 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.23161802 -2213.23189099 -2213.23189099 Force two-norm initial, final = 0.576628 0.000276271 Force max component initial, final = 0.486962 0.000157901 Final line search alpha, max atom move = 1 0.000157901 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73858 | 0.73858 | 0.73858 | 0.0 | 73.92 Neigh | 0.1345 | 0.1345 | 0.1345 | 0.0 | 13.46 Comm | 0.039434 | 0.039434 | 0.039434 | 0.0 | 3.95 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.06 Other | | 0.08593 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 136 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363830 -2213.4321 -2213.4321 -1134.7346 414.5126 -290.82092 -3527.8954 -2213.4321 0 1363900 -2213.4357 -2213.4357 -24.18708 -31.544784 64.852649 -105.86911 -2213.4357 0 1364000 -2213.4357 -2213.4357 -2.5065799 -0.63606182 -0.97263097 -5.9110469 -2213.4357 0 1364100 -2213.4357 -2213.4357 -3.1809377 -6.6609181 -22.554014 19.672119 -2213.4357 0 1364200 -2213.4357 -2213.4357 -0.055079554 0.74522917 -0.49507804 -0.41538979 -2213.4357 0 1364300 -2213.4357 -2213.4357 0.02735991 -0.0062221376 0.082626471 0.0056753966 -2213.4357 0 1364400 -2213.4357 -2213.4357 0.0010506441 0.012938213 -0.0081751072 -0.0016111735 -2213.4357 0 1364401 -2213.4357 -2213.4357 0.0074586026 0.0087436746 0.015101807 -0.0014696738 -2213.4357 0 Loop time of 0.920029 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.43205321 -2213.43574129 -2213.43574129 Force two-norm initial, final = 3.53257 1.69339e-05 Force max component initial, final = 3.35771 1.43722e-05 Final line search alpha, max atom move = 1 1.43722e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65734 | 0.65734 | 0.65734 | 0.0 | 71.45 Neigh | 0.14985 | 0.14985 | 0.14985 | 0.0 | 16.29 Comm | 0.037052 | 0.037052 | 0.037052 | 0.0 | 4.03 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.06 Other | | 0.07509 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 Neighbor list builds = 160 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364401 -2213.801 -2213.801 -2024.9716 819.87714 -525.59755 -6369.1945 -2213.801 0 1364500 -2213.8128 -2213.8128 -39.129121 -40.026542 -11.363593 -65.997227 -2213.8128 0 1364600 -2213.8128 -2213.8128 2.4219231 2.2373146 2.9077975 2.1206573 -2213.8128 0 1364700 -2213.8128 -2213.8128 -1.1960693 -11.985483 2.9614565 5.4358183 -2213.8128 0 1364800 -2213.8128 -2213.8128 3.0855537 1.6201929 5.2472603 2.389208 -2213.8128 0 1364900 -2213.8128 -2213.8128 0.074786696 0.046700983 0.026116598 0.15154251 -2213.8128 0 1365000 -2213.8128 -2213.8128 0.087260825 0.031743532 0.14501798 0.085020963 -2213.8128 0 1365100 -2213.8128 -2213.8128 0.024735352 0.031915668 -0.010216766 0.052507153 -2213.8128 0 1365200 -2213.8128 -2213.8128 -4.2789873e-07 -5.4829032e-07 -4.8547053e-07 -2.4993533e-07 -2213.8128 0 1365294 -2213.8128 -2213.8128 -1.697817e-07 -1.517709e-07 -2.5747568e-07 -1.0009852e-07 -2213.8128 0 Loop time of 1.42057 on 1 procs for 893 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.80096224 -2213.81284223 -2213.81284223 Force two-norm initial, final = 6.38067 3.96419e-10 Force max component initial, final = 6.06143 2.45001e-10 Final line search alpha, max atom move = 1 2.45001e-10 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.054 | 1.054 | 1.054 | 0.0 | 74.19 Neigh | 0.18718 | 0.18718 | 0.18718 | 0.0 | 13.18 Comm | 0.055189 | 0.055189 | 0.055189 | 0.0 | 3.88 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.06 Other | | 0.1232 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 Neighbor list builds = 186 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365294 -2214.3394 -2214.3394 -3019.0699 1006.1854 -790.7967 -9272.5985 -2214.3394 0 1365300 -2214.3563 -2214.3563 -572.22172 70.188882 -1849.6001 62.746052 -2214.3563 0 1365400 -2214.3643 -2214.3643 32.633844 228.20866 -20.389231 -109.91789 -2214.3643 0 1365500 -2214.3644 -2214.3644 2.9181561 3.8320293 5.35845 -0.43601101 -2214.3644 0 1365600 -2214.3644 -2214.3644 6.1009268 7.6908401 -14.654926 25.266866 -2214.3644 0 1365700 -2214.3644 -2214.3644 1.052414 3.5499743 -2.5973296 2.2045971 -2214.3644 0 1365800 -2214.3644 -2214.3644 0.0091293542 0.019822391 -0.08481689 0.092382562 -2214.3644 0 1365900 -2214.3644 -2214.3644 -0.023568775 0.034639657 -0.27161345 0.16626747 -2214.3644 0 1365967 -2214.3644 -2214.3644 -0.0095590493 0.017959605 -0.0096613575 -0.036975396 -2214.3644 0 Loop time of 1.11172 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.33941703 -2214.36438706 -2214.36438706 Force two-norm initial, final = 9.26055 9.12357e-05 Force max component initial, final = 8.82321 3.51836e-05 Final line search alpha, max atom move = 1 3.51836e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7984 | 0.7984 | 0.7984 | 0.0 | 71.82 Neigh | 0.17532 | 0.17532 | 0.17532 | 0.0 | 15.77 Comm | 0.044594 | 0.044594 | 0.044594 | 0.0 | 4.01 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.06 Other | | 0.09259 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59737 ave 59737 max 59737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59737 Ave neighs/atom = 514.974 Neighbor list builds = 188 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365967 -2215.0495 -2215.0495 -3837.3668 1230.834 -972.20201 -11770.732 -2215.0495 0 1366000 -2215.0878 -2215.0878 -543.32877 -1178.3801 -434.96374 -16.642426 -2215.0878 0 1366100 -2215.0912 -2215.0912 48.004241 -96.044437 57.80975 182.24741 -2215.0912 0 1366200 -2215.0913 -2215.0913 3.187942 25.304306 9.8134092 -25.55389 -2215.0913 0 1366300 -2215.0913 -2215.0913 2.0089125 15.69392 -15.576573 5.9093907 -2215.0913 0 1366400 -2215.0913 -2215.0913 0.90005897 1.3140123 -0.8150479 2.2012125 -2215.0913 0 1366500 -2215.0913 -2215.0913 0.044038448 0.071641847 0.021957657 0.038515842 -2215.0913 0 1366600 -2215.0913 -2215.0913 0.018092662 0.010996461 0.0067751955 0.036506328 -2215.0913 0 1366700 -2215.0913 -2215.0913 0.0023514585 0.010150294 -0.0050721151 0.0019761967 -2215.0913 0 1366712 -2215.0913 -2215.0913 -0.00033802322 -0.00030893065 -0.0001241139 -0.00058102513 -2215.0913 0 Loop time of 1.20206 on 1 procs for 745 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 = -2215.04946188 -2215.09127033 -2215.09127033 Force two-norm initial, final = 11.7612 2.43301e-06 Force max component initial, final = 11.1978 5.52748e-07 Final line search alpha, max atom move = 1 5.52748e-07 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86179 | 0.86179 | 0.86179 | 0.0 | 71.69 Neigh | 0.19512 | 0.19512 | 0.19512 | 0.0 | 16.23 Comm | 0.047768 | 0.047768 | 0.047768 | 0.0 | 3.97 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.06 Other | | 0.09646 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 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 : 1366712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366712 -2215.9279 -2215.9279 -4615.2538 1460.116 -1175.5085 -14130.369 -2215.9279 0 1366800 -2215.9887 -2215.9887 -72.415807 0.50041332 -140.44203 -77.3058 -2215.9887 0 1366900 -2215.9895 -2215.9895 21.319459 78.376332 81.668839 -96.086795 -2215.9895 0 1367000 -2215.9895 -2215.9895 -11.389047 14.563805 -1.9601471 -46.770798 -2215.9895 0 1367100 -2215.9895 -2215.9895 -2.6961878 -7.1114244 2.2662773 -3.2434165 -2215.9895 0 1367200 -2215.9895 -2215.9895 -2.779823 2.7813479 -4.834875 -6.285942 -2215.9895 0 1367300 -2215.9895 -2215.9895 -0.025172639 -0.0034432429 0.12330557 -0.19538024 -2215.9895 0 1367385 -2215.9895 -2215.9895 0.43736291 0.85626552 -0.079200356 0.53502357 -2215.9895 0 Loop time of 1.14984 on 1 procs for 673 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 = -2215.92790701 -2215.98952325 -2215.98952325 Force two-norm initial, final = 14.1241 0.000995617 Force max component initial, final = 13.4387 0.000814031 Final line search alpha, max atom move = 1 0.000814031 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77139 | 0.77139 | 0.77139 | 0.0 | 67.09 Neigh | 0.24433 | 0.24433 | 0.24433 | 0.0 | 21.25 Comm | 0.047199 | 0.047199 | 0.047199 | 0.0 | 4.10 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.05 Other | | 0.08618 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59766 ave 59766 max 59766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59766 Ave neighs/atom = 515.224 Neighbor list builds = 260 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367385 -2216.9616 -2216.9616 -5341.2458 1607.8291 -1375.2848 -16256.282 -2216.9616 0 1367400 -2217.0292 -2217.0292 1927.412 2195.6192 -3277.0786 6863.6953 -2217.0292 0 1367500 -2217.044 -2217.044 -108.4512 -62.880726 -73.556919 -188.91594 -2217.044 0 1367600 -2217.0442 -2217.0442 -22.620563 -40.757644 25.126168 -52.230212 -2217.0442 0 1367700 -2217.0442 -2217.0442 24.321142 47.674483 -47.728927 73.017869 -2217.0442 0 1367800 -2217.0442 -2217.0442 -0.78517453 -3.8371461 -6.1186327 7.6002552 -2217.0442 0 1367900 -2217.0442 -2217.0442 0.047793361 -0.0019524524 0.081965414 0.063367122 -2217.0442 0 1367959 -2217.0442 -2217.0442 -0.0057451446 -0.011077587 0.0012487331 -0.0074065799 -2217.0442 0 Loop time of 0.984203 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.96163439 -2217.04417084 -2217.04417084 Force two-norm initial, final = 16.242 2.2658e-05 Force max component initial, final = 15.4553 1.05269e-05 Final line search alpha, max atom move = 1 1.05269e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65848 | 0.65848 | 0.65848 | 0.0 | 66.90 Neigh | 0.21095 | 0.21095 | 0.21095 | 0.0 | 21.43 Comm | 0.040591 | 0.040591 | 0.040591 | 0.0 | 4.12 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.06 Other | | 0.07351 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 226 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 : 1367959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367959 -2218.1214 -2218.1214 -5786.6734 1695.454 -1494.7118 -17560.762 -2218.1214 0 1368000 -2218.2128 -2218.2128 -671.3925 -1592.6798 -37.78676 -383.71095 -2218.2128 0 1368100 -2218.2209 -2218.2209 -66.820839 -160.42749 -46.136179 6.1011539 -2218.2209 0 1368200 -2218.2209 -2218.2209 -3.9490436 -4.8905336 -0.31904703 -6.6375501 -2218.2209 0 1368300 -2218.2209 -2218.2209 2.1883361 0.82458927 3.5757819 2.1646372 -2218.2209 0 1368400 -2218.2209 -2218.2209 -0.014565173 0.086445848 0.17877773 -0.3089191 -2218.2209 0 1368500 -2218.2209 -2218.2209 -0.0098814139 -0.0013781352 -0.011649578 -0.016616529 -2218.2209 0 1368600 -2218.2209 -2218.2209 -0.033346153 -0.020406302 -0.06795185 -0.011680307 -2218.2209 0 1368700 -2218.2209 -2218.2209 0.009518516 0.012751499 0.0064049088 0.0093991402 -2218.2209 0 1368800 -2218.2209 -2218.2209 -2.0128685e-09 -1.5011362e-07 2.9353113e-08 1.1472191e-07 -2218.2209 0 1368845 -2218.2209 -2218.2209 4.1248179e-08 6.1482952e-08 -4.3617787e-09 6.6623363e-08 -2218.2209 0 Loop time of 1.40926 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.12136645 -2218.22093471 -2218.22093471 Force two-norm initial, final = 17.5592 1.11615e-10 Force max component initial, final = 16.689 6.33186e-11 Final line search alpha, max atom move = 1 6.33186e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.034 | 1.034 | 1.034 | 0.0 | 73.37 Neigh | 0.20141 | 0.20141 | 0.20141 | 0.0 | 14.29 Comm | 0.055903 | 0.055903 | 0.055903 | 0.0 | 3.97 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.06 Other | | 0.117 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 206 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368845 -2219.3468 -2219.3468 -6034.2896 1621.2266 -1637.1507 -18086.945 -2219.3468 0 1368900 -2219.4484 -2219.4484 251.43472 28.788779 589.5244 135.99097 -2219.4484 0 1369000 -2219.4532 -2219.4532 -59.965602 8.8417966 -85.463738 -103.27486 -2219.4532 0 1369100 -2219.4533 -2219.4533 -34.400673 -29.959348 -97.502912 24.260241 -2219.4533 0 1369200 -2219.4533 -2219.4533 8.0651333 1.1752031 5.6010632 17.419134 -2219.4533 0 1369300 -2219.4533 -2219.4533 -0.82643746 -0.89638581 -1.0357331 -0.54719344 -2219.4533 0 1369400 -2219.4533 -2219.4533 -0.015970139 -0.013633234 -0.09156369 0.057286507 -2219.4533 0 1369500 -2219.4533 -2219.4533 -0.00011015249 -0.00049088738 0.00075869344 -0.00059826353 -2219.4533 0 Loop time of 1.14978 on 1 procs for 655 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.34683828 -2219.45326992 -2219.45326992 Force two-norm initial, final = 18.0848 6.28466e-06 Force max component initial, final = 17.1819 1.53884e-06 Final line search alpha, max atom move = 1 1.53884e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78587 | 0.78587 | 0.78587 | 0.0 | 68.35 Neigh | 0.22542 | 0.22542 | 0.22542 | 0.0 | 19.61 Comm | 0.046892 | 0.046892 | 0.046892 | 0.0 | 4.08 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.06 Other | | 0.09081 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 237 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369500 -2220.5304 -2220.5304 -5761.3482 1415.9694 -1671.6255 -17028.389 -2220.5304 0 1369600 -2220.6242 -2220.6242 -517.56753 -926.99179 -258.97058 -366.74023 -2220.6242 0 1369700 -2220.6254 -2220.6254 -60.129989 22.213217 -124.89929 -77.70389 -2220.6254 0 1369800 -2220.6254 -2220.6254 -2.3618103 -1.0023454 -1.6995295 -4.3835558 -2220.6254 0 1369900 -2220.6254 -2220.6254 -2.1099918 -3.3859132 -1.477399 -1.466663 -2220.6254 0 1370000 -2220.6254 -2220.6254 8.5114497 10.784759 9.6601811 5.0894086 -2220.6254 0 1370100 -2220.6254 -2220.6254 -0.038112278 0.0019313995 -0.61748138 0.50121315 -2220.6254 0 1370200 -2220.6254 -2220.6254 -0.15947817 -0.054808247 -0.42471433 0.0010880687 -2220.6254 0 1370300 -2220.6254 -2220.6254 0.12578779 -0.12374961 0.47740136 0.023711627 -2220.6254 0 1370400 -2220.6254 -2220.6254 0.075513419 0.069123025 0.05669589 0.10072134 -2220.6254 0 1370500 -2220.6254 -2220.6254 0.097775793 0.12658845 0.099689853 0.067049079 -2220.6254 0 1370600 -2220.6254 -2220.6254 -0.051858156 0.014047989 -0.061311255 -0.1083112 -2220.6254 0 1370608 -2220.6254 -2220.6254 -0.00070564592 0.0050734497 -0.0025494173 -0.0046409702 -2220.6254 0 Loop time of 1.76607 on 1 procs for 1108 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.53040427 -2220.62540041 -2220.62540041 Force two-norm initial, final = 17.0344 7.48109e-06 Force max component initial, final = 16.1695 4.81499e-06 Final line search alpha, max atom move = 1 4.81499e-06 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3173 | 1.3173 | 1.3173 | 0.0 | 74.59 Neigh | 0.22838 | 0.22838 | 0.22838 | 0.0 | 12.93 Comm | 0.068322 | 0.068322 | 0.068322 | 0.0 | 3.87 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.02 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.06 Other | | 0.1508 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 238 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370608 -2221.5063 -2221.5063 -4636.627 1083.9956 -1391.6353 -13602.241 -2221.5063 0 1370700 -2221.5663 -2221.5663 -318.52418 50.374887 -782.29984 -223.6476 -2221.5663 0 1370800 -2221.5678 -2221.5678 24.810721 -1.3615269 18.969751 56.82394 -2221.5678 0 1370900 -2221.5679 -2221.5679 3.8281859 -5.5512925 3.1542025 13.881648 -2221.5679 0 1371000 -2221.5679 -2221.5679 -0.99014577 -0.55868159 -2.058355 -0.35340075 -2221.5679 0 1371100 -2221.5679 -2221.5679 1.3783776 1.5232014 1.7312906 0.88064092 -2221.5679 0 1371200 -2221.5679 -2221.5679 0.12158744 0.060269006 0.30499671 -0.00050338045 -2221.5679 0 1371208 -2221.5679 -2221.5679 0.83585236 0.14425392 1.4541955 0.90910771 -2221.5679 0 Loop time of 1.0193 on 1 procs for 600 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.50628548 -2221.56790351 -2221.56790351 Force two-norm initial, final = 13.6279 0.00175325 Force max component initial, final = 12.9111 0.00137999 Final line search alpha, max atom move = 1 0.00137999 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69114 | 0.69114 | 0.69114 | 0.0 | 67.81 Neigh | 0.20837 | 0.20837 | 0.20837 | 0.0 | 20.44 Comm | 0.04186 | 0.04186 | 0.04186 | 0.0 | 4.11 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.06 Other | | 0.07723 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 221 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 : 1371208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371208 -2222.0704 -2222.0704 -2578.2437 734.04446 -844.50543 -7624.2701 -2222.0704 0 1371300 -2222.0905 -2222.0905 79.58748 -37.948205 202.9192 73.791444 -2222.0905 0 1371400 -2222.0907 -2222.0907 41.031483 5.2655905 2.0439744 115.78489 -2222.0907 0 1371500 -2222.0907 -2222.0907 -5.4124072 -3.6814182 -3.6292281 -8.9265753 -2222.0907 0 1371600 -2222.0907 -2222.0907 -6.3346898 -0.87549149 6.9842735 -25.112852 -2222.0907 0 1371700 -2222.0907 -2222.0907 0.35713049 0.50057077 -0.22603109 0.79685177 -2222.0907 0 1371774 -2222.0907 -2222.0907 -0.10596282 -0.087098792 -0.13836738 -0.092422304 -2222.0907 0 Loop time of 1.00585 on 1 procs for 566 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.07040459 -2222.0907487 -2222.0907487 Force two-norm initial, final = 7.68254 0.000178998 Force max component initial, final = 7.23473 0.000131283 Final line search alpha, max atom move = 1 0.000131283 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67906 | 0.67906 | 0.67906 | 0.0 | 67.51 Neigh | 0.20661 | 0.20661 | 0.20661 | 0.0 | 20.54 Comm | 0.041242 | 0.041242 | 0.041242 | 0.0 | 4.10 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.05 Other | | 0.07827 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 210 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 : 1371774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371774 -2222.0587 -2222.0587 181.32918 189.45682 -107.32373 461.85445 -2222.0587 0 1371800 -2222.0604 -2222.0604 63.5733 68.477479 132.80012 -10.5577 -2222.0604 0 1371900 -2222.0606 -2222.0606 79.549447 72.367707 -43.904481 210.18512 -2222.0606 0 1372000 -2222.0607 -2222.0607 -11.099885 -14.817898 3.0927389 -21.574496 -2222.0607 0 1372100 -2222.0607 -2222.0607 5.7242466 3.6862809 23.576336 -10.089877 -2222.0607 0 1372200 -2222.0607 -2222.0607 1.6565578 23.74089 -18.556075 -0.21514194 -2222.0607 0 1372300 -2222.0607 -2222.0607 -0.055083311 -2.1101832 1.1626209 0.78231229 -2222.0607 0 1372400 -2222.0607 -2222.0607 -0.051295747 0.13697735 -0.12859724 -0.16226735 -2222.0607 0 1372500 -2222.0607 -2222.0607 0.005298375 0.065058086 -0.038791727 -0.010371234 -2222.0607 0 1372542 -2222.0607 -2222.0607 0.0016785899 0.0028565466 0.0039090352 -0.0017298121 -2222.0607 0 Loop time of 1.29387 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.05873383 -2222.06068804 -2222.06068804 Force two-norm initial, final = 0.894797 1.19053e-05 Force max component initial, final = 0.438188 3.70878e-06 Final line search alpha, max atom move = 1 3.70878e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89491 | 0.89491 | 0.89491 | 0.0 | 69.17 Neigh | 0.24452 | 0.24452 | 0.24452 | 0.0 | 18.90 Comm | 0.052525 | 0.052525 | 0.052525 | 0.0 | 4.06 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.06 Other | | 0.101 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59854 ave 59854 max 59854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59854 Ave neighs/atom = 515.983 Neighbor list builds = 260 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372542 -2221.4557 -2221.4557 3090.1327 -496.65033 694.15911 9072.8894 -2221.4557 0 1372600 -2221.4803 -2221.4803 -233.63865 73.469908 -330.89825 -443.4876 -2221.4803 0 1372700 -2221.4814 -2221.4814 -105.47622 -77.968577 -114.84201 -123.61806 -2221.4814 0 1372800 -2221.4814 -2221.4814 2.8054583 4.8090426 2.9678885 0.63944376 -2221.4814 0 1372900 -2221.4814 -2221.4814 -9.3217761 -12.035205 -14.09074 -1.8393833 -2221.4814 0 1373000 -2221.4814 -2221.4814 -0.077417561 0.45942802 -0.36088245 -0.33079825 -2221.4814 0 1373100 -2221.4814 -2221.4814 0.27007457 0.2664156 0.44631336 0.097494751 -2221.4814 0 1373200 -2221.4814 -2221.4814 -0.011548669 -0.011915513 0.07723833 -0.099968822 -2221.4814 0 1373300 -2221.4814 -2221.4814 0.00019116202 -0.0020692312 -0.0011900036 0.0038327209 -2221.4814 0 1373347 -2221.4814 -2221.4814 0.023392979 0.029660437 0.027011828 0.013506672 -2221.4814 0 Loop time of 1.30466 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 = -2221.45567628 -2221.48142357 -2221.48142357 Force two-norm initial, final = 9.0892 4.02315e-05 Force max component initial, final = 8.60806 2.81481e-05 Final line search alpha, max atom move = 1 2.81481e-05 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93414 | 0.93414 | 0.93414 | 0.0 | 71.60 Neigh | 0.21349 | 0.21349 | 0.21349 | 0.0 | 16.36 Comm | 0.051607 | 0.051607 | 0.051607 | 0.0 | 3.96 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.06 Other | | 0.1045 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59823 ave 59823 max 59823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59823 Ave neighs/atom = 515.716 Neighbor list builds = 226 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373347 -2220.4172 -2220.4172 5492.7193 -1042.1819 1323.8907 16196.449 -2220.4172 0 1373400 -2220.4887 -2220.4887 145.39285 112.9016 108.26489 215.01206 -2220.4887 0 1373500 -2220.4911 -2220.4911 -29.611865 -42.115984 23.371838 -70.091448 -2220.4911 0 1373600 -2220.4912 -2220.4912 -7.6880988 -9.1347824 21.429222 -35.358736 -2220.4912 0 1373700 -2220.4912 -2220.4912 -6.489835 -0.59522485 -4.8720854 -14.002195 -2220.4912 0 1373800 -2220.4912 -2220.4912 1.0093911 1.6147425 0.39961638 1.0138143 -2220.4912 0 1373900 -2220.4912 -2220.4912 -0.26352026 -0.49300682 0.32213686 -0.61969082 -2220.4912 0 1374000 -2220.4912 -2220.4912 -0.16007678 -0.21893912 -0.054576189 -0.20671503 -2220.4912 0 1374064 -2220.4912 -2220.4912 -0.013476703 0.03608829 -0.055799243 -0.020719156 -2220.4912 0 Loop time of 1.21923 on 1 procs for 717 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.41722341 -2220.49120757 -2220.49120757 Force two-norm initial, final = 16.192 7.54463e-05 Force max component initial, final = 15.3694 5.29633e-05 Final line search alpha, max atom move = 1 5.29633e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83808 | 0.83808 | 0.83808 | 0.0 | 68.74 Neigh | 0.2352 | 0.2352 | 0.2352 | 0.0 | 19.29 Comm | 0.049679 | 0.049679 | 0.049679 | 0.0 | 4.07 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.06 Other | | 0.09541 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 249 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 : 1374064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374064 -2219.1686 -2219.1686 6934.727 -1533.1994 1766.3019 20571.079 -2219.1686 0 1374100 -2219.2765 -2219.2765 -390.11257 -670.06187 346.87262 -847.14846 -2219.2765 0 1374200 -2219.2816 -2219.2816 2.8192107 120.65442 -94.570801 -17.625989 -2219.2816 0 1374300 -2219.2816 -2219.2816 -12.017316 -22.131723 3.4571002 -17.377326 -2219.2816 0 1374400 -2219.2816 -2219.2816 -17.354195 -13.625427 -16.307661 -22.129498 -2219.2816 0 1374500 -2219.2816 -2219.2816 -1.0243689 -3.4638328 0.48790819 -0.097182044 -2219.2816 0 1374600 -2219.2816 -2219.2816 0.47188051 1.0397979 -0.24173926 0.61758287 -2219.2816 0 1374640 -2219.2816 -2219.2816 0.10077114 -0.013822817 -0.4037434 0.71987963 -2219.2816 0 Loop time of 0.99936 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 = -2219.1685622 -2219.2816436 -2219.2816436 Force two-norm initial, final = 20.5593 0.00094982 Force max component initial, final = 19.5267 0.000683286 Final line search alpha, max atom move = 1 0.000683286 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66789 | 0.66789 | 0.66789 | 0.0 | 66.83 Neigh | 0.21221 | 0.21221 | 0.21221 | 0.0 | 21.23 Comm | 0.041792 | 0.041792 | 0.041792 | 0.0 | 4.18 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.05 Other | | 0.0768 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59822 ave 59822 max 59822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59822 Ave neighs/atom = 515.707 Neighbor list builds = 223 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 : 1374640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374640 -2217.8931 -2217.8931 7297.4409 -1846.5339 1805.9103 21932.946 -2217.8931 0 1374700 -2218.015 -2218.015 -1095.3666 -697.98832 -178.88829 -2409.223 -2218.015 0 1374800 -2218.019 -2218.019 -21.818333 -42.38988 -16.5078 -6.5573175 -2218.019 0 1374900 -2218.019 -2218.019 12.892243 12.339669 18.428336 7.9087233 -2218.019 0 1375000 -2218.019 -2218.019 5.6307417 -2.4778119 11.360817 8.0092196 -2218.019 0 1375100 -2218.019 -2218.019 -1.2695403 -2.5618702 0.566398 -1.8131486 -2218.019 0 1375200 -2218.019 -2218.019 -1.4127093 -3.5327456 0.54322803 -1.2486103 -2218.019 0 1375300 -2218.019 -2218.019 0.2959222 -0.55640525 2.76881 -1.3246382 -2218.019 0 1375400 -2218.019 -2218.019 -0.044046799 -0.025114371 -0.077814493 -0.029211533 -2218.019 0 1375500 -2218.019 -2218.019 -9.1525264e-06 -0.00030660468 -0.00065909815 0.00093824525 -2218.019 0 1375600 -2218.019 -2218.019 6.850654e-06 -5.7914393e-07 6.9593015e-06 1.4171805e-05 -2218.019 0 1375700 -2218.019 -2218.019 5.9006179e-07 1.0035053e-06 2.2354273e-07 5.4313737e-07 -2218.019 0 1375708 -2218.019 -2218.019 1.3660387e-07 1.8274774e-07 7.4989679e-08 1.520742e-07 -2218.019 0 Loop time of 1.73429 on 1 procs for 1068 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.89310693 -2218.01904866 -2218.01904866 Force two-norm initial, final = 21.9229 3.1696e-10 Force max component initial, final = 20.8278 1.73637e-10 Final line search alpha, max atom move = 1 1.73637e-10 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2788 | 1.2788 | 1.2788 | 0.0 | 73.73 Neigh | 0.2388 | 0.2388 | 0.2388 | 0.0 | 13.77 Comm | 0.067774 | 0.067774 | 0.067774 | 0.0 | 3.91 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.02 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.06 Other | | 0.1476 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 240 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 : 1375708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375708 -2216.701 -2216.701 7027.7408 -1939.1246 1740.016 21282.331 -2216.701 0 1375800 -2216.8175 -2216.8175 -144.43955 -306.70328 -197.21615 70.600792 -2216.8175 0 1375900 -2216.8178 -2216.8178 74.190969 265.26562 -188.02876 145.33605 -2216.8178 0 1376000 -2216.8179 -2216.8179 -1.2287812 17.842403 -12.666249 -8.8624975 -2216.8179 0 1376100 -2216.8179 -2216.8179 1.3874313 -0.47029872 2.0729416 2.5596509 -2216.8179 0 1376200 -2216.8179 -2216.8179 0.016324765 -0.002655592 0.016827905 0.034801982 -2216.8179 0 1376300 -2216.8179 -2216.8179 -0.00084674373 0.0046542233 2.4728382e-06 -0.0071969274 -2216.8179 0 1376400 -2216.8179 -2216.8179 -0.00077540898 -0.0026651388 -0.00057465753 0.00091356944 -2216.8179 0 1376427 -2216.8179 -2216.8179 0.000327355 0.00039181651 0.00062452022 -3.4271736e-05 -2216.8179 0 Loop time of 1.21575 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 = -2216.70103173 -2216.81787773 -2216.81787773 Force two-norm initial, final = 21.2708 7.10721e-07 Force max component initial, final = 20.2187 5.93528e-07 Final line search alpha, max atom move = 1 5.93528e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85749 | 0.85749 | 0.85749 | 0.0 | 70.53 Neigh | 0.20865 | 0.20865 | 0.20865 | 0.0 | 17.16 Comm | 0.048584 | 0.048584 | 0.048584 | 0.0 | 4.00 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.06 Other | | 0.1001 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 Neighbor list builds = 213 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376427 -2215.6464 -2215.6464 6385.4641 -1803.9249 1537.4725 19422.845 -2215.6464 0 1376500 -2215.7406 -2215.7406 -91.711666 55.19689 -243.29699 -87.034896 -2215.7406 0 1376600 -2215.7427 -2215.7427 11.704158 36.05067 -0.36724309 -0.57095411 -2215.7427 0 1376700 -2215.7427 -2215.7427 -4.3369648 -4.1456864 -4.9803626 -3.8848454 -2215.7427 0 1376800 -2215.7427 -2215.7427 -3.2419724 -6.5158252 -0.47555343 -2.7345387 -2215.7427 0 1376900 -2215.7427 -2215.7427 0.032296691 -1.391199 2.2482611 -0.76017205 -2215.7427 0 1377000 -2215.7427 -2215.7427 -0.089249072 -0.025039557 -0.55716433 0.31445667 -2215.7427 0 1377100 -2215.7427 -2215.7427 -0.19224231 -0.020790227 -0.11839025 -0.43754647 -2215.7427 0 1377200 -2215.7427 -2215.7427 -0.013166259 0.0029284415 0.017841487 -0.060268707 -2215.7427 0 1377300 -2215.7427 -2215.7427 -0.002309698 -0.0036220482 -0.00024571457 -0.0030613314 -2215.7427 0 1377400 -2215.7427 -2215.7427 -9.2756919e-06 2.9064103e-05 -4.3861644e-05 -1.3029534e-05 -2215.7427 0 1377417 -2215.7427 -2215.7427 6.7649311e-05 0.00025764097 -0.00021684161 0.00016214857 -2215.7427 0 Loop time of 1.46718 on 1 procs for 990 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.64637367 -2215.74268563 -2215.74268563 Force two-norm initial, final = 19.3933 3.61909e-07 Force max component initial, final = 18.4601 2.44987e-07 Final line search alpha, max atom move = 1 2.44987e-07 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.134 | 1.134 | 1.134 | 0.0 | 77.29 Neigh | 0.14994 | 0.14994 | 0.14994 | 0.0 | 10.22 Comm | 0.055488 | 0.055488 | 0.055488 | 0.0 | 3.78 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.06 Other | | 0.1266 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 Neighbor list builds = 163 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 : 1377417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377417 -2214.7554 -2214.7554 5387.3273 -1702.797 1296.3064 16568.472 -2214.7554 0 1377500 -2214.8259 -2214.8259 54.83976 249.44956 225.51789 -310.44817 -2214.8259 0 1377600 -2214.8265 -2214.8265 -8.1521265 6.7229216 -37.531521 6.3522196 -2214.8265 0 1377700 -2214.8265 -2214.8265 -4.322192 1.7383168 -4.4400139 -10.264879 -2214.8265 0 1377800 -2214.8265 -2214.8265 5.6823291 11.896609 5.8914174 -0.7410396 -2214.8265 0 1377900 -2214.8265 -2214.8265 0.79209078 1.2725167 -0.26255108 1.3663067 -2214.8265 0 1378000 -2214.8265 -2214.8265 -0.019330488 -0.045870027 -0.017679409 0.005557972 -2214.8265 0 1378100 -2214.8265 -2214.8265 -0.00011819114 -0.00025179038 -0.00010733562 4.5525786e-06 -2214.8265 0 1378200 -2214.8265 -2214.8265 2.271903e-07 1.3660443e-07 3.2589396e-07 2.1907252e-07 -2214.8265 0 1378272 -2214.8265 -2214.8265 -4.4059074e-10 -1.135917e-09 3.466449e-08 -3.4850345e-08 -2214.8265 0 Loop time of 1.39683 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.7553844 -2214.8265172 -2214.8265172 Force two-norm initial, final = 16.5591 1.30768e-10 Force max component initial, final = 15.7535 3.78275e-11 Final line search alpha, max atom move = 1 3.78275e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0028 | 1.0028 | 1.0028 | 0.0 | 71.79 Neigh | 0.22372 | 0.22372 | 0.22372 | 0.0 | 16.02 Comm | 0.055566 | 0.055566 | 0.055566 | 0.0 | 3.98 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.06 Other | | 0.1137 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59796 ave 59796 max 59796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59796 Ave neighs/atom = 515.483 Neighbor list builds = 234 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378272 -2214.0345 -2214.0345 4365.7987 -1458.3742 1018.7619 13537.008 -2214.0345 0 1378300 -2214.0782 -2214.0782 202.45209 -298.05938 599.17867 306.23699 -2214.0782 0 1378400 -2214.0821 -2214.0821 0.20491618 -56.406335 25.41 31.611084 -2214.0821 0 1378500 -2214.0822 -2214.0822 -93.239298 -63.202722 -170.4691 -46.046075 -2214.0822 0 1378600 -2214.0822 -2214.0822 -5.0045749 28.730638 -35.016812 -8.7275512 -2214.0822 0 1378700 -2214.0822 -2214.0822 0.11212104 0.95792174 -0.2324067 -0.38915191 -2214.0822 0 1378800 -2214.0822 -2214.0822 -0.00050087511 -0.0021142776 0.00011539438 0.00049625787 -2214.0822 0 1378900 -2214.0822 -2214.0822 -1.2325578e-06 -2.9079682e-06 5.6735572e-06 -6.4632626e-06 -2214.0822 0 1379000 -2214.0822 -2214.0822 4.9360697e-07 4.6704822e-07 1.0901132e-06 -7.6340475e-08 -2214.0822 0 1379099 -2214.0822 -2214.0822 -6.2679023e-08 1.2742218e-08 -1.2529668e-07 -7.5482604e-08 -2214.0822 0 Loop time of 1.3046 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.03446755 -2214.08222132 -2214.08222132 Force two-norm initial, final = 13.5273 1.41561e-10 Force max component initial, final = 12.8757 1.19207e-10 Final line search alpha, max atom move = 1 1.19207e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95379 | 0.95379 | 0.95379 | 0.0 | 73.11 Neigh | 0.19105 | 0.19105 | 0.19105 | 0.0 | 14.64 Comm | 0.051504 | 0.051504 | 0.051504 | 0.0 | 3.95 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.06 Other | | 0.1073 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8076 ave 8076 max 8076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 Neighbor list builds = 204 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 : 1379099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379099 -2213.4847 -2213.4847 3349.553 -1171.4847 780.79136 10439.352 -2213.4847 0 1379100 -2213.4863 -2213.4863 -2259.1558 -2764.0413 -2285.0324 -1728.3937 -2213.4863 0 1379200 -2213.5131 -2213.5131 -208.53599 -14.44204 -275.15704 -336.00888 -2213.5131 0 1379300 -2213.5132 -2213.5132 -9.7667165 -3.007198 -11.023526 -15.269425 -2213.5132 0 1379400 -2213.5132 -2213.5132 8.3661591 18.129242 1.8813408 5.087894 -2213.5132 0 1379500 -2213.5132 -2213.5132 3.2294128 5.6338164 2.6391434 1.4152787 -2213.5132 0 1379600 -2213.5132 -2213.5132 0.42054365 0.19175718 0.69113018 0.37874359 -2213.5132 0 1379623 -2213.5132 -2213.5132 -0.21317526 -0.23717907 -0.1046576 -0.2976891 -2213.5132 0 Loop time of 0.868368 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.48474932 -2213.51321588 -2213.51321588 Force two-norm initial, final = 10.4284 0.000597165 Force max component initial, final = 9.93229 0.000283228 Final line search alpha, max atom move = 1 0.000283228 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6136 | 0.6136 | 0.6136 | 0.0 | 70.66 Neigh | 0.14889 | 0.14889 | 0.14889 | 0.0 | 17.15 Comm | 0.034922 | 0.034922 | 0.034922 | 0.0 | 4.02 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.06 Other | | 0.07032 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59745 ave 59745 max 59745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59745 Ave neighs/atom = 515.043 Neighbor list builds = 160 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379623 -2213.1046 -2213.1046 2285.6277 -875.23427 546.79608 7185.3211 -2213.1046 0 1379700 -2213.1181 -2213.1181 311.9461 380.34463 485.08214 70.411514 -2213.1181 0 1379800 -2213.1184 -2213.1184 -50.372519 3.8297412 -78.556945 -76.390353 -2213.1184 0 1379900 -2213.1184 -2213.1184 -1.8841764 -2.2191631 -2.8727282 -0.56063808 -2213.1184 0 1380000 -2213.1184 -2213.1184 -0.54064769 -0.83888827 -0.098408274 -0.68464651 -2213.1184 0 1380086 -2213.1184 -2213.1184 0.16841416 0.7499732 -0.069656254 -0.17507447 -2213.1184 0 Loop time of 0.76165 on 1 procs for 463 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 = -2213.10458073 -2213.11843311 -2213.11843311 Force two-norm initial, final = 7.18855 0.000770945 Force max component initial, final = 6.83788 0.000713837 Final line search alpha, max atom move = 1 0.000713837 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52593 | 0.52593 | 0.52593 | 0.0 | 69.05 Neigh | 0.14432 | 0.14432 | 0.14432 | 0.0 | 18.95 Comm | 0.031612 | 0.031612 | 0.031612 | 0.0 | 4.15 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.05 Other | | 0.0593 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59721 ave 59721 max 59721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59721 Ave neighs/atom = 514.836 Neighbor list builds = 156 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380086 -2212.8913 -2212.8913 1331.5292 -393.76476 319.61525 4068.737 -2212.8913 0 1380100 -2212.895 -2212.895 -158.12477 224.5269 -517.66932 -181.23188 -2212.895 0 1380200 -2212.8959 -2212.8959 3.3529389 26.364472 15.64181 -31.947465 -2212.8959 0 1380300 -2212.8959 -2212.8959 11.115736 15.691135 2.0831043 15.57297 -2212.8959 0 1380400 -2212.8959 -2212.8959 -4.8442498 -10.132353 -1.7276607 -2.6727353 -2212.8959 0 1380500 -2212.8959 -2212.8959 -0.51452918 -2.0658334 -1.1716474 1.6938932 -2212.8959 0 1380600 -2212.8959 -2212.8959 0.26395546 -0.038098581 2.0392933 -1.2093284 -2212.8959 0 1380700 -2212.8959 -2212.8959 -0.89885531 -1.3491603 -0.72977149 -0.61763415 -2212.8959 0 1380800 -2212.8959 -2212.8959 -0.84793707 -0.92386756 -0.75270925 -0.86723439 -2212.8959 0 1380843 -2212.8959 -2212.8959 0.089782809 -0.098496819 0.17028898 0.19755627 -2212.8959 0 Loop time of 1.18106 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.89132058 -2212.89592697 -2212.89592697 Force two-norm initial, final = 4.06321 0.000266658 Force max component initial, final = 3.87262 0.000188034 Final line search alpha, max atom move = 1 0.000188034 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87526 | 0.87526 | 0.87526 | 0.0 | 74.11 Neigh | 0.15811 | 0.15811 | 0.15811 | 0.0 | 13.39 Comm | 0.046447 | 0.046447 | 0.046447 | 0.0 | 3.93 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.06 Other | | 0.1004 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 172 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380843 -2212.8438 -2212.8438 309.04582 -78.514419 83.888438 921.76344 -2212.8438 0 1380900 -2212.8442 -2212.8442 4.0473127 -3.121587 -77.4792 92.742725 -2212.8442 0 1381000 -2212.8442 -2212.8442 -7.5898233 -56.461849 51.902125 -18.209746 -2212.8442 0 1381100 -2212.8442 -2212.8442 2.4371892 -4.6726203 7.7791496 4.2050383 -2212.8442 0 1381200 -2212.8442 -2212.8442 -1.0271365 -2.4239088 0.040892822 -0.69839344 -2212.8442 0 1381300 -2212.8442 -2212.8442 -0.14357478 -0.018326155 0.29828852 -0.71068671 -2212.8442 0 1381332 -2212.8442 -2212.8442 0.62593619 0.58851773 0.60643699 0.68285385 -2212.8442 0 Loop time of 0.783385 on 1 procs for 489 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.84376988 -2212.84421704 -2212.84421704 Force two-norm initial, final = 0.950772 0.00106878 Force max component initial, final = 0.877417 0.000650002 Final line search alpha, max atom move = 1 0.000650002 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55108 | 0.55108 | 0.55108 | 0.0 | 70.35 Neigh | 0.13755 | 0.13755 | 0.13755 | 0.0 | 17.56 Comm | 0.031898 | 0.031898 | 0.031898 | 0.0 | 4.07 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.06 Other | | 0.06229 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 148 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381332 -2212.9614 -2212.9614 -648.69204 264.09804 -137.72864 -2072.4455 -2212.9614 0 1381400 -2212.9628 -2212.9628 -4.6418456 43.975531 -101.79869 43.89762 -2212.9628 0 1381500 -2212.9628 -2212.9628 19.596043 24.400402 39.704771 -5.3170441 -2212.9628 0 1381600 -2212.9628 -2212.9628 -10.298859 -6.4403798 -19.947727 -4.50847 -2212.9628 0 1381700 -2212.9628 -2212.9628 0.32275046 0.50181259 0.12919985 0.33723893 -2212.9628 0 1381800 -2212.9628 -2212.9628 -0.10755523 0.062592565 -0.25205582 -0.13320244 -2212.9628 0 1381900 -2212.9628 -2212.9628 -0.0029481211 -0.006035493 0.00092618315 -0.0037350536 -2212.9628 0 1381954 -2212.9628 -2212.9628 -0.0032139337 -0.0050270944 -0.002025302 -0.0025894046 -2212.9628 0 Loop time of 0.970057 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.96142789 -2212.96279965 -2212.96279965 Force two-norm initial, final = 2.0828 5.88277e-06 Force max component initial, final = 1.97278 4.78509e-06 Final line search alpha, max atom move = 1 4.78509e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71068 | 0.71068 | 0.71068 | 0.0 | 73.26 Neigh | 0.13886 | 0.13886 | 0.13886 | 0.0 | 14.31 Comm | 0.038555 | 0.038555 | 0.038555 | 0.0 | 3.97 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.06 Other | | 0.08125 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 147 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 : 1381954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381954 -2213.2449 -2213.2449 -1564.084 625.98598 -363.83361 -4954.4044 -2213.2449 0 1382000 -2213.2518 -2213.2518 -85.256763 -157.79778 -59.331537 -38.640975 -2213.2518 0 1382100 -2213.2521 -2213.2521 -12.202968 -14.653749 -0.19348401 -21.761672 -2213.2521 0 1382200 -2213.2521 -2213.2521 -4.1418097 -2.9528986 -9.4188176 -0.053712861 -2213.2521 0 1382300 -2213.2521 -2213.2521 -15.204166 18.468743 -40.992773 -23.088468 -2213.2521 0 1382400 -2213.2521 -2213.2521 -2.1784256 -0.45051777 -2.9459931 -3.138766 -2213.2521 0 1382500 -2213.2521 -2213.2521 -0.31191963 -0.18410827 -0.4472972 -0.30435342 -2213.2521 0 1382541 -2213.2521 -2213.2521 0.01895652 0.070674764 -0.039841266 0.026036062 -2213.2521 0 Loop time of 0.977086 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.24492857 -2213.2521332 -2213.2521332 Force two-norm initial, final = 4.96085 8.69261e-05 Force max component initial, final = 4.71592 6.7264e-05 Final line search alpha, max atom move = 1 6.7264e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67675 | 0.67675 | 0.67675 | 0.0 | 69.26 Neigh | 0.18064 | 0.18064 | 0.18064 | 0.0 | 18.49 Comm | 0.040109 | 0.040109 | 0.040109 | 0.0 | 4.10 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.06 Other | | 0.07889 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 186 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382541 -2213.6962 -2213.6962 -2502.9546 877.82929 -585.54965 -7801.1436 -2213.6962 0 1382600 -2213.7134 -2213.7134 -174.37913 -220.60777 -166.32603 -136.20359 -2213.7134 0 1382700 -2213.7141 -2213.7141 10.03818 14.456342 3.6336096 12.024588 -2213.7141 0 1382800 -2213.7141 -2213.7141 -14.998957 2.2190418 -36.998056 -10.217858 -2213.7141 0 1382900 -2213.7141 -2213.7141 -0.37014775 -0.45186093 -0.60011628 -0.058466046 -2213.7141 0 1383000 -2213.7141 -2213.7141 -0.029020575 -0.089673992 -0.85010592 0.85271819 -2213.7141 0 1383100 -2213.7141 -2213.7141 -0.011218956 -0.041209557 0.026878745 -0.019326055 -2213.7141 0 1383200 -2213.7141 -2213.7141 -0.0012679953 -0.0012965329 -0.0014627419 -0.0010447112 -2213.7141 0 1383300 -2213.7141 -2213.7141 0.00014407056 0.00013023111 0.00014821564 0.00015376494 -2213.7141 0 1383400 -2213.7141 -2213.7141 7.6144858e-08 7.571251e-08 1.4608928e-07 6.6327845e-09 -2213.7141 0 1383454 -2213.7141 -2213.7141 -5.6275048e-08 6.5406461e-08 -7.9147757e-08 -1.5508385e-07 -2213.7141 0 Loop time of 1.39141 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.69624194 -2213.7140771 -2213.7140771 Force two-norm initial, final = 7.79462 1.9194e-10 Force max component initial, final = 7.42476 1.47602e-10 Final line search alpha, max atom move = 1 1.47602e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0235 | 1.0235 | 1.0235 | 0.0 | 73.56 Neigh | 0.19726 | 0.19726 | 0.19726 | 0.0 | 14.18 Comm | 0.054713 | 0.054713 | 0.054713 | 0.0 | 3.93 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.06 Other | | 0.115 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59766 ave 59766 max 59766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59766 Ave neighs/atom = 515.224 Neighbor list builds = 216 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 : 1383454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383454 -2214.3174 -2214.3174 -3452.0494 1096.9344 -820.38168 -10632.701 -2214.3174 0 1383500 -2214.3482 -2214.3482 872.08556 369.14893 946.43393 1300.6738 -2214.3482 0 1383600 -2214.3505 -2214.3505 24.653916 5.9342025 -15.238692 83.266239 -2214.3505 0 1383700 -2214.3505 -2214.3505 -2.6112949 3.5395054 12.61775 -23.99114 -2214.3505 0 1383800 -2214.3505 -2214.3505 1.8596423 1.540235 1.7794891 2.2592029 -2214.3505 0 1383821 -2214.3505 -2214.3505 -0.49159195 -0.55004894 -0.48600851 -0.43871841 -2214.3505 0 Loop time of 0.736943 on 1 procs for 367 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.31735105 -2214.35047949 -2214.35047949 Force two-norm initial, final = 10.6075 0.00111311 Force max component initial, final = 10.1178 0.000523262 Final line search alpha, max atom move = 1 0.000523262 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43368 | 0.43368 | 0.43368 | 0.0 | 58.85 Neigh | 0.21795 | 0.21795 | 0.21795 | 0.0 | 29.58 Comm | 0.032795 | 0.032795 | 0.032795 | 0.0 | 4.45 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.05 Other | | 0.05206 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 226 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383821 -2215.1101 -2215.1101 -4250.947 1296.556 -992.51865 -13056.878 -2215.1101 0 1383900 -2215.1612 -2215.1612 -686.46365 -1549.578 -171.04274 -338.77024 -2215.1612 0 1384000 -2215.1619 -2215.1619 27.367741 -12.673539 44.812081 49.964681 -2215.1619 0 1384100 -2215.1619 -2215.1619 -7.2580639 -5.9686434 -26.585836 10.780288 -2215.1619 0 1384200 -2215.1619 -2215.1619 -10.320327 -6.5608868 -15.383123 -9.0169706 -2215.1619 0 1384300 -2215.1619 -2215.1619 0.64055042 -0.50445732 2.0149978 0.41111078 -2215.1619 0 1384400 -2215.1619 -2215.1619 0.65226895 1.5263618 1.0596126 -0.62916758 -2215.1619 0 1384500 -2215.1619 -2215.1619 -0.28685527 -0.5880784 -0.24134767 -0.031139725 -2215.1619 0 1384600 -2215.1619 -2215.1619 -0.40739772 0.11683193 -0.62330986 -0.71571524 -2215.1619 0 1384678 -2215.1619 -2215.1619 -0.015476915 -0.080185921 0.022335117 0.011420058 -2215.1619 0 Loop time of 1.49341 on 1 procs for 857 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 = -2215.11007666 -2215.16192575 -2215.16192575 Force two-norm initial, final = 13.0334 0.000120862 Force max component initial, final = 12.4214 7.62556e-05 Final line search alpha, max atom move = 1 7.62556e-05 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0938 | 1.0938 | 1.0938 | 0.0 | 73.24 Neigh | 0.19672 | 0.19672 | 0.19672 | 0.0 | 13.17 Comm | 0.065764 | 0.065764 | 0.065764 | 0.0 | 4.40 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.06 Other | | 0.136 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 Neighbor list builds = 172 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384678 -2216.0686 -2216.0686 -4996.8805 1473.433 -1159.0043 -15305.07 -2216.0686 0 1384700 -2216.1353 -2216.1353 865.37763 3519.7266 534.57747 -1458.1711 -2216.1353 0 1384800 -2216.1411 -2216.1411 -30.481851 22.781723 -17.182805 -97.044471 -2216.1411 0 1384900 -2216.1415 -2216.1415 7.7388636 -18.229317 19.783793 21.662115 -2216.1415 0 1385000 -2216.1415 -2216.1415 8.6222647 31.120825 -33.641716 28.387686 -2216.1415 0 1385100 -2216.1415 -2216.1415 -0.24639993 -1.3156221 -0.39381512 0.97023745 -2216.1415 0 1385200 -2216.1415 -2216.1415 -0.41620665 -1.1084654 0.32722517 -0.46737971 -2216.1415 0 1385300 -2216.1415 -2216.1415 -0.074233284 -0.18734755 -0.026840051 -0.0085122532 -2216.1415 0 1385400 -2216.1415 -2216.1415 -0.19114392 -0.084633082 -0.26808471 -0.22071396 -2216.1415 0 1385413 -2216.1415 -2216.1415 0.0043949927 0.19291092 0.051702612 -0.23142856 -2216.1415 0 Loop time of 1.39409 on 1 procs for 735 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 = -2216.06862057 -2216.14150284 -2216.14150284 Force two-norm initial, final = 15.2804 0.00029233 Force max component initial, final = 14.5555 0.000220099 Final line search alpha, max atom move = 1 0.000220099 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95124 | 0.95124 | 0.95124 | 0.0 | 68.23 Neigh | 0.26781 | 0.26781 | 0.26781 | 0.0 | 19.21 Comm | 0.057262 | 0.057262 | 0.057262 | 0.0 | 4.11 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.06 Other | | 0.1168 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 Neighbor list builds = 250 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385413 -2217.176 -2217.176 -5672.363 1561.2433 -1322.0633 -17256.269 -2217.176 0 1385500 -2217.2694 -2217.2694 187.786 253.93413 -543.67612 853.1 -2217.2694 0 1385600 -2217.2698 -2217.2698 -22.455633 -15.916925 -34.975814 -16.474161 -2217.2698 0 1385700 -2217.2698 -2217.2698 3.5234561 2.8518519 2.8369904 4.8815262 -2217.2698 0 1385800 -2217.2698 -2217.2698 0.74034532 -0.56948197 0.78675189 2.003766 -2217.2698 0 1385900 -2217.2698 -2217.2698 -0.062030082 -0.063188734 -0.065757223 -0.057144288 -2217.2698 0 1385957 -2217.2698 -2217.2698 -0.0067208133 0.036267477 -0.14629764 0.089867722 -2217.2698 0 Loop time of 1.0209 on 1 procs for 544 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 = -2217.17600631 -2217.26980201 -2217.26980201 Force two-norm initial, final = 17.2197 0.000169818 Force max component initial, final = 16.4051 0.000139031 Final line search alpha, max atom move = 1 0.000139031 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67735 | 0.67735 | 0.67735 | 0.0 | 66.35 Neigh | 0.21458 | 0.21458 | 0.21458 | 0.0 | 21.02 Comm | 0.042996 | 0.042996 | 0.042996 | 0.0 | 4.21 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.06 Other | | 0.08525 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 200 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385957 -2218.3946 -2218.3946 -6086.7708 1533.5683 -1468.2254 -18325.655 -2218.3946 0 1386000 -2218.4983 -2218.4983 -944.88038 -1379.602 -436.31506 -1018.724 -2218.4983 0 1386100 -2218.503 -2218.503 -5.0715932 -32.086916 -24.418357 41.290493 -2218.503 0 1386200 -2218.5035 -2218.5035 -4.4616354 32.777327 -29.490378 -16.671855 -2218.5035 0 1386300 -2218.5035 -2218.5035 -0.10551693 5.9369508 -4.9141942 -1.3393073 -2218.5035 0 1386400 -2218.5035 -2218.5035 0.23579971 -1.4292423 4.1073899 -1.9707484 -2218.5035 0 1386500 -2218.5035 -2218.5035 1.9786877 2.6648463 2.897719 0.37349786 -2218.5035 0 1386600 -2218.5035 -2218.5035 -0.23790986 -0.013016545 -0.30954714 -0.3911659 -2218.5035 0 1386686 -2218.5035 -2218.5035 0.0014446389 0.0045274232 -0.0034437797 0.0032502734 -2218.5035 0 Loop time of 1.30786 on 1 procs for 729 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.39456609 -2218.50353178 -2218.50353178 Force two-norm initial, final = 18.296 3.46555e-05 Force max component initial, final = 17.4145 6.78482e-06 Final line search alpha, max atom move = 1 6.78482e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90941 | 0.90941 | 0.90941 | 0.0 | 69.53 Neigh | 0.22925 | 0.22925 | 0.22925 | 0.0 | 17.53 Comm | 0.053878 | 0.053878 | 0.053878 | 0.0 | 4.12 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.06 Other | | 0.1143 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 217 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 : 1386686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386686 -2219.6512 -2219.6512 -6077.8139 1448.2934 -1455.5407 -18226.194 -2219.6512 0 1386700 -2219.7392 -2219.7392 -401.03618 -1119.8072 -1100.7286 1017.4273 -2219.7392 0 1386800 -2219.7608 -2219.7608 -2.616653 -127.70124 96.531791 23.319485 -2219.7608 0 1386900 -2219.761 -2219.761 3.0975835 -4.7190999 -15.122136 29.133986 -2219.761 0 1387000 -2219.761 -2219.761 2.5829806 1.1914664 2.8616548 3.6958204 -2219.761 0 1387100 -2219.761 -2219.761 -0.16573012 0.22690064 -0.12795861 -0.5961324 -2219.761 0 1387155 -2219.761 -2219.761 0.55178434 0.36150237 0.86559891 0.42825174 -2219.761 0 Loop time of 0.952301 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.6512152 -2219.76101328 -2219.76101328 Force two-norm initial, final = 18.2066 0.00109196 Force max component initial, final = 17.3124 0.000821911 Final line search alpha, max atom move = 1 0.000821911 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58926 | 0.58926 | 0.58926 | 0.0 | 61.88 Neigh | 0.24562 | 0.24562 | 0.24562 | 0.0 | 25.79 Comm | 0.04159 | 0.04159 | 0.04159 | 0.0 | 4.37 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.05 Other | | 0.0752 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 238 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387155 -2220.8176 -2220.8176 -5582.6542 1101.6877 -1296.0248 -16553.626 -2220.8176 0 1387200 -2220.9034 -2220.9034 -79.539473 -1071.7238 79.418653 753.6867 -2220.9034 0 1387300 -2220.9077 -2220.9077 1.085307 20.913834 13.091561 -30.749474 -2220.9077 0 1387400 -2220.9082 -2220.9082 -0.78074464 21.204252 -18.705975 -4.8405111 -2220.9082 0 1387500 -2220.9082 -2220.9082 5.1022629 8.7968669 2.330576 4.1793459 -2220.9082 0 1387600 -2220.9082 -2220.9082 -0.047562198 0.042231739 -0.46618621 0.28126788 -2220.9082 0 1387700 -2220.9082 -2220.9082 -0.44233988 -0.32260546 -1.7397653 0.73535113 -2220.9082 0 1387744 -2220.9082 -2220.9082 -0.34619287 -0.52198462 -0.16740561 -0.34918839 -2220.9082 0 Loop time of 1.64875 on 1 procs for 589 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 = -2220.81757353 -2220.90816862 -2220.90816862 Force two-norm initial, final = 16.5224 0.000638025 Force max component initial, final = 15.717 0.00049535 Final line search alpha, max atom move = 1 0.00049535 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1634 | 1.1634 | 1.1634 | 0.0 | 70.56 Neigh | 0.29705 | 0.29705 | 0.29705 | 0.0 | 18.02 Comm | 0.079753 | 0.079753 | 0.079753 | 0.0 | 4.84 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.04 Other | | 0.1078 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59862 ave 59862 max 59862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59862 Ave neighs/atom = 516.052 Neighbor list builds = 242 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387744 -2221.7106 -2221.7106 -4175.9391 737.44796 -978.48673 -12286.778 -2221.7106 0 1387800 -2221.7596 -2221.7596 -470.16002 -1235.1351 399.46838 -574.81331 -2221.7596 0 1387900 -2221.7614 -2221.7614 -78.237725 -118.74443 -96.720355 -19.248389 -2221.7614 0 1388000 -2221.7614 -2221.7614 16.889085 32.707703 2.2836601 15.675891 -2221.7614 0 1388100 -2221.7615 -2221.7615 6.076023 7.56185 5.7762567 4.8899622 -2221.7615 0 1388200 -2221.7615 -2221.7615 -5.3233243 -10.091223 -1.8918095 -3.9869401 -2221.7615 0 1388300 -2221.7615 -2221.7615 0.36501299 0.088344459 0.85659039 0.15010412 -2221.7615 0 1388400 -2221.7615 -2221.7615 0.046645811 0.067719205 -0.058581292 0.13079952 -2221.7615 0 1388500 -2221.7615 -2221.7615 -0.00013574628 0.021894434 -0.029478108 0.0071764358 -2221.7615 0 1388516 -2221.7615 -2221.7615 0.031049689 0.032613489 0.040437778 0.020097798 -2221.7615 0 Loop time of 1.90448 on 1 procs for 772 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 = -2221.71056739 -2221.7614525 -2221.7614525 Force two-norm initial, final = 12.2805 5.61301e-05 Force max component initial, final = 11.6615 3.83715e-05 Final line search alpha, max atom move = 1 3.83715e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3442 | 1.3442 | 1.3442 | 0.0 | 70.58 Neigh | 0.31375 | 0.31375 | 0.31375 | 0.0 | 16.47 Comm | 0.067623 | 0.067623 | 0.067623 | 0.0 | 3.55 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.05 Other | | 0.1778 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 236 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 : 1388516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388516 -2222.1278 -2222.1278 -1888.578 233.3 -348.24635 -5550.7876 -2222.1278 0 1388600 -2222.139 -2222.139 44.691778 -121.88227 -107.60279 363.56039 -2222.139 0 1388700 -2222.1393 -2222.1393 -3.6224393 -1.2784839 6.5878912 -16.176725 -2222.1393 0 1388800 -2222.1393 -2222.1393 4.9434404 -4.8108 6.9987612 12.64236 -2222.1393 0 1388900 -2222.1393 -2222.1393 -21.458618 -60.459485 -8.0139128 4.0975442 -2222.1393 0 1389000 -2222.1393 -2222.1393 -0.036353906 -0.057115085 0.0069579351 -0.058904569 -2222.1393 0 1389100 -2222.1393 -2222.1393 -0.026906001 -0.0099744491 0.028900616 -0.099644169 -2222.1393 0 1389200 -2222.1393 -2222.1393 0.0015238559 -0.00089462763 0.0032504268 0.0022157686 -2222.1393 0 1389300 -2222.1393 -2222.1393 -8.7908592e-06 -8.6742678e-06 -8.4217551e-06 -9.2765547e-06 -2222.1393 0 1389358 -2222.1393 -2222.1393 -9.7220722e-08 6.6046958e-08 -4.6124926e-07 1.0354013e-07 -2222.1393 0 Loop time of 2.91031 on 1 procs for 842 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 = -2222.12775718 -2222.13931809 -2222.13931809 Force two-norm initial, final = 5.5753 5.39754e-10 Force max component initial, final = 5.26688 4.37616e-10 Final line search alpha, max atom move = 1 4.37616e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0285 | 2.0285 | 2.0285 | 0.0 | 69.70 Neigh | 0.49878 | 0.49878 | 0.49878 | 0.0 | 17.14 Comm | 0.11554 | 0.11554 | 0.11554 | 0.0 | 3.97 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.017135 | 0.017135 | 0.017135 | 0.0 | 0.59 Other | | 0.2501 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 279 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389358 -2221.9437 -2221.9437 986.61631 -395.29788 445.03156 2910.1152 -2221.9437 0 1389400 -2221.9479 -2221.9479 -218.60251 -175.68189 -121.38862 -358.73701 -2221.9479 0 1389500 -2221.9481 -2221.9481 -50.464995 -88.505775 -11.941911 -50.947299 -2221.9481 0 1389600 -2221.9481 -2221.9481 -13.493566 -28.63009 -44.686133 32.835525 -2221.9481 0 1389700 -2221.9481 -2221.9481 0.11990066 -2.0427262 -1.1012004 3.5036286 -2221.9481 0 1389744 -2221.9481 -2221.9481 -0.18025355 -0.19119095 -0.2227678 -0.12680188 -2221.9481 0 Loop time of 1.60246 on 1 procs for 386 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 = -2221.94372306 -2221.94813153 -2221.94813153 Force two-norm initial, final = 3.0424 0.000715579 Force max component initial, final = 2.76095 0.000211357 Final line search alpha, max atom move = 1 0.000211357 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9405 | 0.9405 | 0.9405 | 0.0 | 58.69 Neigh | 0.41838 | 0.41838 | 0.41838 | 0.0 | 26.11 Comm | 0.10013 | 0.10013 | 0.10013 | 0.0 | 6.25 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.03 Other | | 0.1429 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59848 ave 59848 max 59848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59848 Ave neighs/atom = 515.931 Neighbor list builds = 155 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389744 -2221.2047 -2221.2047 3837.3924 -993.64794 1187.7911 11318.034 -2221.2047 0 1389800 -2221.2413 -2221.2413 -67.532377 309.94517 -266.88202 -245.66028 -2221.2413 0 1389900 -2221.2426 -2221.2426 29.580171 97.157201 -53.534637 45.11795 -2221.2426 0 1390000 -2221.2426 -2221.2426 -100.20868 -77.610823 -74.728035 -148.28718 -2221.2426 0 1390100 -2221.2427 -2221.2427 0.70009772 1.7561926 2.4006144 -2.0565138 -2221.2427 0 1390200 -2221.2427 -2221.2427 0.85254934 1.0250763 1.2079773 0.32459437 -2221.2427 0 1390300 -2221.2427 -2221.2427 -0.73253731 0.51680798 -0.17304261 -2.5413773 -2221.2427 0 1390358 -2221.2427 -2221.2427 0.13346499 0.12092978 0.0880906 0.19137457 -2221.2427 0 Loop time of 1.09292 on 1 procs for 614 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 = -2221.20471542 -2221.24265949 -2221.24265949 Force two-norm initial, final = 11.3632 0.000254156 Force max component initial, final = 10.7385 0.000181566 Final line search alpha, max atom move = 1 0.000181566 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73467 | 0.73467 | 0.73467 | 0.0 | 67.22 Neigh | 0.22281 | 0.22281 | 0.22281 | 0.0 | 20.39 Comm | 0.04496 | 0.04496 | 0.04496 | 0.0 | 4.11 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.05 Other | | 0.08978 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59851 ave 59851 max 59851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59851 Ave neighs/atom = 515.957 Neighbor list builds = 219 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 : 1390358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390358 -2220.1047 -2220.1047 5900.74 -1502.2235 1785.0693 17419.374 -2220.1047 0 1390400 -2220.1857 -2220.1857 1205.9272 2052.9578 1859.791 -294.96726 -2220.1857 0 1390500 -2220.1889 -2220.1889 35.738068 -34.948711 64.426196 77.736721 -2220.1889 0 1390600 -2220.1889 -2220.1889 -32.422173 -57.134255 -1.0899251 -39.042339 -2220.1889 0 1390700 -2220.1889 -2220.1889 7.5998147 2.0390929 7.5906641 13.169687 -2220.1889 0 1390800 -2220.189 -2220.189 -3.1309233 -1.4041385 -5.9235997 -2.0650316 -2220.189 0 1390900 -2220.189 -2220.189 0.29990626 -0.50121353 -0.14093504 1.5418674 -2220.189 0 1391000 -2220.189 -2220.189 0.14350306 -0.22923044 0.04739941 0.61234021 -2220.189 0 1391100 -2220.189 -2220.189 0.07114564 -0.096160172 0.35000504 -0.04040795 -2220.189 0 1391158 -2220.189 -2220.189 0.00050958265 7.9900857e-05 0.00088682958 0.00056201751 -2220.189 0 Loop time of 2.90252 on 1 procs for 800 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.10469732 -2220.18895294 -2220.18895294 Force two-norm initial, final = 17.464 3.3166e-06 Force max component initial, final = 16.5311 8.41829e-07 Final line search alpha, max atom move = 1 8.41829e-07 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0731 | 2.0731 | 2.0731 | 0.0 | 71.43 Neigh | 0.45014 | 0.45014 | 0.45014 | 0.0 | 15.51 Comm | 0.12091 | 0.12091 | 0.12091 | 0.0 | 4.17 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.03 Other | | 0.2572 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59843 ave 59843 max 59843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59843 Ave neighs/atom = 515.888 Neighbor list builds = 271 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391158 -2218.8619 -2218.8619 6936.2883 -1890.0429 1977.4243 20721.483 -2218.8619 0 1391200 -2218.9714 -2218.9714 -863.87947 162.71268 -930.83682 -1823.5143 -2218.9714 0 1391300 -2218.9761 -2218.9761 -60.984947 -73.079421 -193.23864 83.363225 -2218.9761 0 1391400 -2218.9761 -2218.9761 46.371458 97.179372 55.890655 -13.955652 -2218.9761 0 1391500 -2218.9761 -2218.9761 8.2963671 5.5196544 15.983116 3.386331 -2218.9761 0 1391600 -2218.9761 -2218.9761 5.9321166 -1.074767 17.526395 1.3447218 -2218.9761 0 1391700 -2218.9761 -2218.9761 0.71936054 3.0245914 -0.92925171 0.062741951 -2218.9761 0 1391800 -2218.9761 -2218.9761 0.43386502 -0.7316623 1.3355876 0.69766973 -2218.9761 0 1391900 -2218.9761 -2218.9761 -0.15768932 -0.0078951043 -1.2898904 0.82471753 -2218.9761 0 1392000 -2218.9761 -2218.9761 0.033878958 0.062654002 -0.0052424502 0.044225323 -2218.9761 0 1392055 -2218.9761 -2218.9761 -0.039888468 -0.40889355 0.11257242 0.17665573 -2218.9761 0 Loop time of 2.7044 on 1 procs for 897 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 = -2218.86193217 -2218.97610288 -2218.97610288 Force two-norm initial, final = 20.7493 0.000451637 Force max component initial, final = 19.6714 0.000388384 Final line search alpha, max atom move = 1 0.000388384 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8936 | 1.8936 | 1.8936 | 0.0 | 70.02 Neigh | 0.46089 | 0.46089 | 0.46089 | 0.0 | 17.04 Comm | 0.081481 | 0.081481 | 0.081481 | 0.0 | 3.01 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.04 Other | | 0.2673 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 243 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392055 -2217.6348 -2217.6348 7155.3679 -1966.5808 1990.5248 21442.16 -2217.6348 0 1392100 -2217.7494 -2217.7494 -498.13285 1056.9395 -1134.8438 -1416.4943 -2217.7494 0 1392200 -2217.7537 -2217.7537 -36.417609 -31.027993 -14.926375 -63.298459 -2217.7537 0 1392300 -2217.7538 -2217.7538 80.546139 57.036614 -89.366357 273.96816 -2217.7538 0 1392400 -2217.7538 -2217.7538 -1.6995984 -5.3966624 -0.87736463 1.1752319 -2217.7538 0 1392500 -2217.7538 -2217.7538 -0.54099886 0.028015218 -1.1493514 -0.50166042 -2217.7538 0 1392600 -2217.7538 -2217.7538 -0.039346079 0.02658851 0.29579179 -0.44041854 -2217.7538 0 1392700 -2217.7538 -2217.7538 -0.5445052 -0.54659628 -1.1321237 0.045204364 -2217.7538 0 1392755 -2217.7538 -2217.7538 0.038583675 0.060223497 0.10458926 -0.049061731 -2217.7538 0 Loop time of 2.23236 on 1 procs for 700 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 = -2217.63482309 -2217.75383252 -2217.75383252 Force two-norm initial, final = 21.4489 0.000160353 Force max component initial, final = 20.3638 9.93651e-05 Final line search alpha, max atom move = 1 9.93651e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.633 | 1.633 | 1.633 | 0.0 | 73.15 Neigh | 0.31057 | 0.31057 | 0.31057 | 0.0 | 13.91 Comm | 0.071517 | 0.071517 | 0.071517 | 0.0 | 3.20 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.04 Other | | 0.2162 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59831 ave 59831 max 59831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59831 Ave neighs/atom = 515.784 Neighbor list builds = 193 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 : 1392755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392755 -2218.4585 -2218.4585 -3844.1224 -763.65929 585.61638 -11354.324 -2218.4585 0 1392800 -2218.4962 -2218.4962 1139.7871 517.22669 1509.5482 1392.5864 -2218.4962 0 1392900 -2218.4984 -2218.4984 222.59219 299.40744 221.9096 146.45955 -2218.4984 0 1393000 -2218.4984 -2218.4984 4.7729124 5.5334469 6.464021 2.3212693 -2218.4984 0 1393100 -2218.4984 -2218.4984 0.26831146 -0.76530195 5.5931049 -4.0228686 -2218.4984 0 1393200 -2218.4984 -2218.4984 -1.0744467 -2.4889099 -0.25413796 -0.48029222 -2218.4984 0 1393300 -2218.4984 -2218.4984 -0.58235078 -0.73152401 -0.093175654 -0.92235269 -2218.4984 0 1393358 -2218.4984 -2218.4984 -0.74401622 -1.037556 -0.87380498 -0.3206877 -2218.4984 0 Loop time of 2.26339 on 1 procs for 603 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.45847896 -2218.49838074 -2218.49838074 Force two-norm initial, final = 11.3058 0.00147463 Force max component initial, final = 10.7879 0.00098555 Final line search alpha, max atom move = 1 0.00098555 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5047 | 1.5047 | 1.5047 | 0.0 | 66.48 Neigh | 0.45081 | 0.45081 | 0.45081 | 0.0 | 19.92 Comm | 0.070688 | 0.070688 | 0.070688 | 0.0 | 3.12 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.03 Other | | 0.2363 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59859 ave 59859 max 59859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59859 Ave neighs/atom = 516.026 Neighbor list builds = 210 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393358 -2217.2799 -2217.2799 6458.8037 -2258.339 2166.0838 19468.666 -2217.2799 0 1393400 -2217.375 -2217.375 -425.35616 92.675607 -959.97561 -408.76849 -2217.375 0 1393500 -2217.3793 -2217.3793 -370.25137 -118.48638 -469.96133 -522.3064 -2217.3793 0 1393600 -2217.3794 -2217.3794 11.783919 21.456207 49.296284 -35.400734 -2217.3794 0 1393700 -2217.3794 -2217.3794 6.3360586 20.431011 0.69592977 -2.1187644 -2217.3794 0 1393800 -2217.3794 -2217.3794 0.04846314 -0.012520647 0.044607613 0.11330246 -2217.3794 0 1393900 -2217.3794 -2217.3794 0.0062032726 0.016320932 0.0022195397 6.9345994e-05 -2217.3794 0 1394000 -2217.3794 -2217.3794 7.5897721e-05 0.00011441927 0.0012551685 -0.0011418946 -2217.3794 0 1394100 -2217.3794 -2217.3794 -2.8109112e-06 -2.5610535e-06 -2.7984843e-06 -3.0731957e-06 -2217.3794 0 1394111 -2217.3794 -2217.3794 1.6980464e-07 2.2466843e-06 -1.510867e-06 -2.2640344e-07 -2217.3794 0 Loop time of 2.59263 on 1 procs for 753 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.27990725 -2217.3793974 -2217.3793974 Force two-norm initial, final = 19.5599 7.2353e-09 Force max component initial, final = 18.4926 2.1351e-09 Final line search alpha, max atom move = 1 2.1351e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9218 | 1.9218 | 1.9218 | 0.0 | 74.13 Neigh | 0.35884 | 0.35884 | 0.35884 | 0.0 | 13.84 Comm | 0.15553 | 0.15553 | 0.15553 | 0.0 | 6.00 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.03 Other | | 0.1555 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59855 ave 59855 max 59855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59855 Ave neighs/atom = 515.991 Neighbor list builds = 185 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 : 1394111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394111 -2216.3028 -2216.3028 5856.1854 -1977.255 1881.1933 17664.618 -2216.3028 0 1394200 -2216.383 -2216.383 -1009.7251 -338.61608 -1427.5886 -1262.9705 -2216.383 0 1394300 -2216.3836 -2216.3836 -82.55134 92.685675 -24.596322 -315.74337 -2216.3836 0 1394400 -2216.3836 -2216.3836 -1.9280785 -5.0230379 4.861571 -5.6227686 -2216.3836 0 1394500 -2216.3836 -2216.3836 -1.6693621 -1.1915328 -2.0377364 -1.7788171 -2216.3836 0 1394600 -2216.3836 -2216.3836 -0.8210335 -1.602607 -1.0177268 0.15723325 -2216.3836 0 1394700 -2216.3836 -2216.3836 -0.44367471 -0.29554747 -0.18145791 -0.85401876 -2216.3836 0 1394740 -2216.3836 -2216.3836 -0.30031534 -0.49176971 -0.079654676 -0.32952163 -2216.3836 0 Loop time of 2.4087 on 1 procs for 629 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.30284146 -2216.38361312 -2216.38361312 Force two-norm initial, final = 17.7133 0.000787534 Force max component initial, final = 16.7856 0.000467502 Final line search alpha, max atom move = 1 0.000467502 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6037 | 1.6037 | 1.6037 | 0.0 | 66.58 Neigh | 0.53077 | 0.53077 | 0.53077 | 0.0 | 22.04 Comm | 0.078135 | 0.078135 | 0.078135 | 0.0 | 3.24 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.03 Other | | 0.1953 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59839 ave 59839 max 59839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59839 Ave neighs/atom = 515.853 Neighbor list builds = 219 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 : 1394740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394740 -2215.4863 -2215.4863 4896.6336 -1738.3763 1530.6974 14897.58 -2215.4863 0 1394800 -2215.5433 -2215.5433 -56.929317 107.65039 301.00718 -579.44552 -2215.5433 0 1394900 -2215.5444 -2215.5444 -31.31696 -45.923877 -54.766509 6.7395069 -2215.5444 0 1395000 -2215.5445 -2215.5445 9.5612453 7.93323 9.436946 11.31356 -2215.5445 0 1395100 -2215.5445 -2215.5445 12.578145 44.551622 -6.2090719 -0.60811466 -2215.5445 0 1395200 -2215.5445 -2215.5445 0.30970542 1.2722035 -0.83521264 0.4921254 -2215.5445 0 1395300 -2215.5445 -2215.5445 0.221647 0.72969256 -0.033182751 -0.031568801 -2215.5445 0 1395324 -2215.5445 -2215.5445 -0.79655162 -0.78143035 -1.285495 -0.32272947 -2215.5445 0 Loop time of 2.06035 on 1 procs for 584 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.48629544 -2215.54446317 -2215.54446317 Force two-norm initial, final = 14.9413 0.00156851 Force max component initial, final = 14.1614 0.00122231 Final line search alpha, max atom move = 1 0.00122231 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.348 | 1.348 | 1.348 | 0.0 | 65.43 Neigh | 0.41664 | 0.41664 | 0.41664 | 0.0 | 20.22 Comm | 0.10621 | 0.10621 | 0.10621 | 0.0 | 5.16 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.03 Other | | 0.1887 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59784 ave 59784 max 59784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59784 Ave neighs/atom = 515.379 Neighbor list builds = 179 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 : 1395324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395324 -2214.8392 -2214.8392 3887.8513 -1415.2762 1202.0311 11876.799 -2214.8392 0 1395400 -2214.8763 -2214.8763 -103.16101 -87.027476 -102.71773 -119.73782 -2214.8763 0 1395500 -2214.8767 -2214.8767 -43.139995 -93.750508 -12.716338 -22.953138 -2214.8767 0 1395600 -2214.8767 -2214.8767 -2.0808621 0.86742553 -3.3281219 -3.78189 -2214.8767 0 1395700 -2214.8767 -2214.8767 34.036128 48.31788 46.852672 6.9378328 -2214.8767 0 1395800 -2214.8767 -2214.8767 0.063424745 0.24548526 0.13507871 -0.19028973 -2214.8767 0 1395900 -2214.8767 -2214.8767 -0.062433377 -0.11063017 -0.070901702 -0.0057682557 -2214.8767 0 1396000 -2214.8767 -2214.8767 -0.0038308456 -0.0021250494 -0.0072826359 -0.0020848515 -2214.8767 0 1396100 -2214.8767 -2214.8767 -2.062862e-05 -6.694279e-06 -2.9743478e-05 -2.5448103e-05 -2214.8767 0 1396200 -2214.8767 -2214.8767 -3.7351951e-08 1.7421689e-07 3.0925334e-08 -3.1719807e-07 -2214.8767 0 1396217 -2214.8767 -2214.8767 4.9499409e-08 5.8373372e-07 -4.236585e-07 -1.1576997e-08 -2214.8767 0 Loop time of 2.20061 on 1 procs for 893 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 = -2214.83920655 -2214.87668293 -2214.87668293 Force two-norm initial, final = 11.9106 7.01036e-10 Force max component initial, final = 11.2935 5.55227e-10 Final line search alpha, max atom move = 1 5.55227e-10 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4652 | 1.4652 | 1.4652 | 0.0 | 66.58 Neigh | 0.49515 | 0.49515 | 0.49515 | 0.0 | 22.50 Comm | 0.077427 | 0.077427 | 0.077427 | 0.0 | 3.52 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.04 Other | | 0.1618 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59827 ave 59827 max 59827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59827 Ave neighs/atom = 515.75 Neighbor list builds = 228 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396217 -2214.3645 -2214.3645 2840.8404 -1110.5563 878.71865 8754.3587 -2214.3645 0 1396300 -2214.3849 -2214.3849 95.003152 60.148091 205.35811 19.503254 -2214.3849 0 1396400 -2214.385 -2214.385 8.8967505 2.132313 -24.170988 48.728927 -2214.385 0 1396500 -2214.385 -2214.385 -23.916423 -9.8882987 -26.61742 -35.243551 -2214.385 0 1396600 -2214.385 -2214.385 -1.2731956 -0.64286371 -1.9176111 -1.259112 -2214.385 0 1396631 -2214.385 -2214.385 0.30883082 0.35730301 0.035017963 0.5341715 -2214.385 0 Loop time of 1.37879 on 1 procs for 414 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 = -2214.36446993 -2214.38501474 -2214.38501474 Force two-norm initial, final = 8.78356 0.000633001 Force max component initial, final = 8.32653 0.000508063 Final line search alpha, max atom move = 1 0.000508063 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87431 | 0.87431 | 0.87431 | 0.0 | 63.41 Neigh | 0.34947 | 0.34947 | 0.34947 | 0.0 | 25.35 Comm | 0.072667 | 0.072667 | 0.072667 | 0.0 | 5.27 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.03 Other | | 0.08176 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 190 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 : 1396631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396631 -2214.0614 -2214.0614 1864.4458 -682.6517 573.9268 5702.0623 -2214.0614 0 1396700 -2214.0698 -2214.0698 -133.36972 -120.91969 -162.85529 -116.3342 -2214.0698 0 1396800 -2214.0701 -2214.0701 -14.614539 6.7029605 -33.813975 -16.732602 -2214.0701 0 1396900 -2214.0701 -2214.0701 15.448953 4.1490332 6.8054444 35.392381 -2214.0701 0 1397000 -2214.0701 -2214.0701 0.27743778 0.67982526 -0.14503371 0.2975218 -2214.0701 0 1397100 -2214.0701 -2214.0701 0.00019341957 -0.10461286 -0.068932779 0.1741259 -2214.0701 0 1397200 -2214.0701 -2214.0701 -0.002419883 -0.0020538606 -0.014261522 0.0090557337 -2214.0701 0 1397300 -2214.0701 -2214.0701 1.4056828e-05 -0.00012622879 -0.00080442924 0.00097282851 -2214.0701 0 1397393 -2214.0701 -2214.0701 -2.1837774e-06 -3.047316e-06 6.8573266e-06 -1.0361343e-05 -2214.0701 0 Loop time of 1.80492 on 1 procs for 762 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 = -2214.06140002 -2214.07011881 -2214.07011881 Force two-norm initial, final = 5.71052 1.26482e-08 Force max component initial, final = 5.42445 9.85686e-09 Final line search alpha, max atom move = 1 9.85686e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3901 | 1.3901 | 1.3901 | 0.0 | 77.02 Neigh | 0.18813 | 0.18813 | 0.18813 | 0.0 | 10.42 Comm | 0.048283 | 0.048283 | 0.048283 | 0.0 | 2.68 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.05 Other | | 0.1774 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 142 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 : 1397393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397393 -2213.9295 -2213.9295 792.20007 -299.80261 250.92182 2425.481 -2213.9295 0 1397400 -2213.9307 -2213.9307 213.51471 191.83712 128.56766 320.13936 -2213.9307 0 1397500 -2213.9313 -2213.9313 30.601674 37.247125 35.427389 19.130507 -2213.9313 0 1397600 -2213.9313 -2213.9313 -6.9709446 7.7944181 -23.894271 -4.8129811 -2213.9313 0 1397700 -2213.9313 -2213.9313 0.33433139 -0.26401035 1.5727791 -0.30577453 -2213.9313 0 1397800 -2213.9313 -2213.9313 0.18335902 0.032121393 0.19881662 0.31913904 -2213.9313 0 1397900 -2213.9313 -2213.9313 -0.00055009165 0.00099838894 -0.0021515338 -0.00049713013 -2213.9313 0 1397936 -2213.9313 -2213.9313 -0.00073475258 0.0016439814 -0.0026655259 -0.0011827131 -2213.9313 0 Loop time of 1.59019 on 1 procs for 543 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 = -2213.92947503 -2213.93132469 -2213.93132469 Force two-norm initial, final = 2.446 1.46525e-05 Force max component initial, final = 2.30769 3.83311e-06 Final line search alpha, max atom move = 1 3.83311e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1038 | 1.1038 | 1.1038 | 0.0 | 69.41 Neigh | 0.29528 | 0.29528 | 0.29528 | 0.0 | 18.57 Comm | 0.055307 | 0.055307 | 0.055307 | 0.0 | 3.48 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.04 Other | | 0.135 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 136 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397936 -2213.9675 -2213.9675 -178.53887 152.18548 -65.866683 -621.93542 -2213.9675 0 1398000 -2213.9678 -2213.9678 29.539254 -7.5612336 -5.1986484 101.37764 -2213.9678 0 1398100 -2213.9678 -2213.9678 -6.4765114 3.3066112 -14.950743 -7.7854018 -2213.9678 0 1398200 -2213.9678 -2213.9678 9.9766035 -5.8121394 17.098227 18.643723 -2213.9678 0 1398300 -2213.9678 -2213.9678 0.033945335 0.069226876 0.025925184 0.0066839445 -2213.9678 0 1398400 -2213.9678 -2213.9678 -0.057919132 -0.078572013 0.019490144 -0.11467553 -2213.9678 0 1398500 -2213.9678 -2213.9678 0.0037276423 -0.061605202 0.021852186 0.050935944 -2213.9678 0 1398600 -2213.9678 -2213.9678 -0.00019954579 -0.0087244938 0.01017568 -0.0020498235 -2213.9678 0 1398700 -2213.9678 -2213.9678 0.00039874313 0.00038498078 0.00035665646 0.00045459214 -2213.9678 0 1398800 -2213.9678 -2213.9678 -2.7566623e-07 -4.4418119e-07 -2.202718e-07 -1.6254569e-07 -2213.9678 0 1398832 -2213.9678 -2213.9678 5.1361375e-07 1.5363347e-08 7.6459985e-07 7.6087804e-07 -2213.9678 0 Loop time of 1.86004 on 1 procs for 896 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 = -2213.96751394 -2213.96782564 -2213.96782564 Force two-norm initial, final = 0.676423 1.03367e-09 Force max component initial, final = 0.591765 7.27499e-10 Final line search alpha, max atom move = 1 7.27499e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3855 | 1.3855 | 1.3855 | 0.0 | 74.49 Neigh | 0.18198 | 0.18198 | 0.18198 | 0.0 | 9.78 Comm | 0.07559 | 0.07559 | 0.07559 | 0.0 | 4.06 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.06 Other | | 0.2157 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59734 ave 59734 max 59734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59734 Ave neighs/atom = 514.948 Neighbor list builds = 132 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398832 -2214.1758 -2214.1758 -1170.586 447.99902 -354.70302 -3605.054 -2214.1758 0 1398900 -2214.1795 -2214.1795 -29.750234 -6.2703901 -110.25492 27.274608 -2214.1795 0 1399000 -2214.1796 -2214.1796 49.79239 34.877788 80.654623 33.844759 -2214.1796 0 1399100 -2214.1796 -2214.1796 9.6854279 9.6650058 2.4206942 16.970584 -2214.1796 0 1399200 -2214.1796 -2214.1796 -0.059152189 0.45881925 0.054145251 -0.69042106 -2214.1796 0 1399300 -2214.1796 -2214.1796 0.73381238 0.80057395 1.2022801 0.19858304 -2214.1796 0 1399318 -2214.1796 -2214.1796 0.054901915 0.65898689 -0.26267532 -0.23160583 -2214.1796 0 Loop time of 1.58448 on 1 procs for 486 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 = -2214.17577407 -2214.17961267 -2214.17961267 Force two-norm initial, final = 3.61782 0.00102548 Force max component initial, final = 3.43012 0.000626951 Final line search alpha, max atom move = 1 0.000626951 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.107 | 1.107 | 1.107 | 0.0 | 69.86 Neigh | 0.30731 | 0.30731 | 0.30731 | 0.0 | 19.39 Comm | 0.047178 | 0.047178 | 0.047178 | 0.0 | 2.98 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.04 Other | | 0.1223 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 168 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399318 -2214.5552 -2214.5552 -2125.9057 862.06368 -669.61186 -6570.169 -2214.5552 0 1399400 -2214.5675 -2214.5675 -26.151163 -24.398763 12.907115 -66.96184 -2214.5675 0 1399500 -2214.5676 -2214.5676 -51.231588 -129.0697 27.282795 -51.907854 -2214.5676 0 1399600 -2214.5676 -2214.5676 4.7613195 9.2033438 4.7417349 0.33887996 -2214.5676 0 1399700 -2214.5676 -2214.5676 0.35961223 0.21671911 -0.066424339 0.92854191 -2214.5676 0 1399800 -2214.5676 -2214.5676 0.48327092 0.38393547 0.74750733 0.31836997 -2214.5676 0 1399900 -2214.5676 -2214.5676 0.16181459 0.27706269 0.11034105 0.098040019 -2214.5676 0 1400000 -2214.5676 -2214.5676 0.15528949 0.11466816 0.10144702 0.24975331 -2214.5676 0 1400100 -2214.5676 -2214.5676 -0.011127062 -0.058321557 -0.063574242 0.088514612 -2214.5676 0 1400165 -2214.5676 -2214.5676 -0.00013216228 -2.3563776e-05 0.0012032236 -0.0015761467 -2214.5676 0 Loop time of 3.0712 on 1 procs for 847 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 = -2214.5552397 -2214.56761688 -2214.56761688 Force two-norm initial, final = 6.5875 1.96908e-06 Force max component initial, final = 6.25082 1.49954e-06 Final line search alpha, max atom move = 1 1.49954e-06 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2406 | 2.2406 | 2.2406 | 0.0 | 72.96 Neigh | 0.48982 | 0.48982 | 0.48982 | 0.0 | 15.95 Comm | 0.10899 | 0.10899 | 0.10899 | 0.0 | 3.55 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.03 Other | | 0.2306 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 196 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400165 -2215.1065 -2215.1065 -3000.9102 1100.085 -903.58545 -9199.2301 -2215.1065 0 1400200 -2215.13 -2215.13 -134.03717 -458.39498 159.12033 -102.83687 -2215.13 0 1400300 -2215.1317 -2215.1317 -106.35921 -179.57914 -162.30595 22.807455 -2215.1317 0 1400400 -2215.1318 -2215.1318 -12.108664 7.4638409 -20.993093 -22.796742 -2215.1318 0 1400500 -2215.1318 -2215.1318 8.4552905 -5.7116822 0.45981821 30.617736 -2215.1318 0 1400600 -2215.1318 -2215.1318 -0.88191069 -3.0887134 -1.7389092 2.1818906 -2215.1318 0 1400700 -2215.1318 -2215.1318 0.073801944 0.026350161 0.2980256 -0.10296993 -2215.1318 0 1400800 -2215.1318 -2215.1318 0.097274983 -0.030061665 0.18860102 0.13328559 -2215.1318 0 1400900 -2215.1318 -2215.1318 -0.0056578961 -0.077663989 0.070620778 -0.0099304781 -2215.1318 0 1401000 -2215.1318 -2215.1318 0.0048410011 0.0051462668 0.0090679081 0.00030882831 -2215.1318 0 1401100 -2215.1318 -2215.1318 0.00036448855 -0.00012543363 0.0004463168 0.0007725825 -2215.1318 0 1401200 -2215.1318 -2215.1318 2.9008283e-05 2.0350564e-05 2.6569233e-05 4.0105051e-05 -2215.1318 0 1401205 -2215.1318 -2215.1318 3.7755718e-05 4.5576288e-05 3.684515e-05 3.0845715e-05 -2215.1318 0 Loop time of 3.33791 on 1 procs for 1040 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 = -2215.10649817 -2215.13180716 -2215.13180716 Force two-norm initial, final = 9.21965 6.41651e-08 Force max component initial, final = 8.75074 4.33434e-08 Final line search alpha, max atom move = 1 4.33434e-08 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4125 | 2.4125 | 2.4125 | 0.0 | 72.28 Neigh | 0.50449 | 0.50449 | 0.50449 | 0.0 | 15.11 Comm | 0.11184 | 0.11184 | 0.11184 | 0.0 | 3.35 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.03 Other | | 0.3077 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 248 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401205 -2215.8291 -2215.8291 -3839.9246 1362.2408 -1142.5156 -11739.499 -2215.8291 0 1401300 -2215.8707 -2215.8707 -406.10805 -112.20233 -1051.8867 -54.235146 -2215.8707 0 1401400 -2215.871 -2215.871 -8.9542863 7.9789154 -24.909023 -9.9327512 -2215.871 0 1401500 -2215.8711 -2215.8711 -7.0471435 -7.2762265 -1.5844914 -12.280713 -2215.8711 0 1401600 -2215.8711 -2215.8711 -0.70073615 -0.73826664 -0.60106269 -0.76287911 -2215.8711 0 1401700 -2215.8711 -2215.8711 -0.03530229 -0.078631723 0.12923934 -0.15651449 -2215.8711 0 1401800 -2215.8711 -2215.8711 -0.0063640826 0.12870563 -0.086113231 -0.061684646 -2215.8711 0 1401900 -2215.8711 -2215.8711 0.0020519231 0.0037498212 -0.0027072169 0.0051131648 -2215.8711 0 1402000 -2215.8711 -2215.8711 1.5523119e-06 3.7365685e-05 2.5318511e-05 -5.802726e-05 -2215.8711 0 1402032 -2215.8711 -2215.8711 2.790214e-06 6.6900466e-07 3.7689342e-06 3.9327032e-06 -2215.8711 0 Loop time of 2.13995 on 1 procs for 827 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 = -2215.82907305 -2215.87105457 -2215.87105457 Force two-norm initial, final = 11.7642 1.03818e-08 Force max component initial, final = 11.1647 3.74019e-09 Final line search alpha, max atom move = 1 3.74019e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.519 | 1.519 | 1.519 | 0.0 | 70.98 Neigh | 0.33635 | 0.33635 | 0.33635 | 0.0 | 15.72 Comm | 0.07327 | 0.07327 | 0.07327 | 0.0 | 3.42 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.04 Other | | 0.2102 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59751 ave 59751 max 59751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59751 Ave neighs/atom = 515.095 Neighbor list builds = 230 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402032 -2216.716 -2216.716 -4647.0202 1597.651 -1447.8276 -14090.884 -2216.716 0 1402100 -2216.776 -2216.776 207.76828 78.154037 139.64237 405.50844 -2216.776 0 1402200 -2216.7774 -2216.7774 -13.805405 -7.7405014 -48.237899 14.562186 -2216.7774 0 1402300 -2216.7774 -2216.7774 -18.661903 -6.6208575 -33.201665 -16.163185 -2216.7774 0 1402400 -2216.7774 -2216.7774 -0.013977303 -0.10299324 0.10234878 -0.041287448 -2216.7774 0 1402500 -2216.7774 -2216.7774 0.059653171 0.16633483 0.015663064 -0.0030383839 -2216.7774 0 1402522 -2216.7774 -2216.7774 -0.036009851 -0.080023882 -0.0033994153 -0.024606257 -2216.7774 0 Loop time of 1.13706 on 1 procs for 490 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 = -2216.71600709 -2216.77741719 -2216.77741719 Force two-norm initial, final = 14.123 0.000107559 Force max component initial, final = 13.3972 7.6054e-05 Final line search alpha, max atom move = 1 7.6054e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71005 | 0.71005 | 0.71005 | 0.0 | 62.45 Neigh | 0.30021 | 0.30021 | 0.30021 | 0.0 | 26.40 Comm | 0.039755 | 0.039755 | 0.039755 | 0.0 | 3.50 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.05 Other | | 0.08636 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59766 ave 59766 max 59766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59766 Ave neighs/atom = 515.224 Neighbor list builds = 204 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402522 -2217.7489 -2217.7489 -5271.255 1792.9105 -1626.2994 -15980.376 -2217.7489 0 1402600 -2217.8282 -2217.8282 92.384655 -153.82465 576.13798 -145.15937 -2217.8282 0 1402700 -2217.8293 -2217.8293 -20.400416 -87.710835 -57.68391 84.193496 -2217.8293 0 1402800 -2217.8294 -2217.8294 3.3311042 -6.1599085 16.380736 -0.22751492 -2217.8294 0 1402900 -2217.8294 -2217.8294 -5.0018663 -5.537421 -4.7069645 -4.7612133 -2217.8294 0 1403000 -2217.8294 -2217.8294 0.1375686 0.24290994 -0.16318485 0.33298072 -2217.8294 0 1403100 -2217.8294 -2217.8294 0.26047076 -0.29389744 0.45052632 0.62478342 -2217.8294 0 1403200 -2217.8294 -2217.8294 0.11585354 -0.15760027 0.26145342 0.24370748 -2217.8294 0 1403300 -2217.8294 -2217.8294 0.02171096 -0.011783529 0.06682726 0.01008915 -2217.8294 0 1403338 -2217.8294 -2217.8294 4.8786257e-05 -0.00048886534 -0.00066478072 0.0013000048 -2217.8294 0 Loop time of 1.80894 on 1 procs for 816 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 = -2217.74893992 -2217.82935994 -2217.82935994 Force two-norm initial, final = 16.0163 3.15523e-06 Force max component initial, final = 15.1885 1.23563e-06 Final line search alpha, max atom move = 1 1.23563e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.309 | 1.309 | 1.309 | 0.0 | 72.36 Neigh | 0.25759 | 0.25759 | 0.25759 | 0.0 | 14.24 Comm | 0.063148 | 0.063148 | 0.063148 | 0.0 | 3.49 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.05 Other | | 0.1781 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59734 ave 59734 max 59734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59734 Ave neighs/atom = 514.948 Neighbor list builds = 174 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403338 -2218.888 -2218.888 -5671.6143 1884.4348 -1845.5628 -17053.715 -2218.888 0 1403400 -2218.9793 -2218.9793 37.872586 89.025634 121.58007 -96.987946 -2218.9793 0 1403500 -2218.9819 -2218.9819 18.005142 55.636794 -43.601964 41.980596 -2218.9819 0 1403600 -2218.9819 -2218.9819 3.2851118 -2.8628826 26.66277 -13.944552 -2218.9819 0 1403700 -2218.9819 -2218.9819 -2.1241941 -4.9226495 0.64519543 -2.0951282 -2218.9819 0 1403800 -2218.9819 -2218.9819 -0.42286983 -0.45783549 -0.53124522 -0.27952878 -2218.9819 0 1403870 -2218.9819 -2218.9819 -0.26082797 -0.37736454 0.1346856 -0.53980499 -2218.9819 0 Loop time of 1.65123 on 1 procs for 532 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 = -2218.88804502 -2218.98190521 -2218.98190521 Force two-norm initial, final = 17.1115 0.000782076 Force max component initial, final = 16.2026 0.000512889 Final line search alpha, max atom move = 1 0.000512889 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98233 | 0.98233 | 0.98233 | 0.0 | 59.49 Neigh | 0.38242 | 0.38242 | 0.38242 | 0.0 | 23.16 Comm | 0.079086 | 0.079086 | 0.079086 | 0.0 | 4.79 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.04 Other | | 0.2066 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 Neighbor list builds = 264 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403870 -2220.0566 -2220.0566 -5756.1637 1851.796 -2055.5354 -17064.752 -2220.0566 0 1403900 -2220.1441 -2220.1441 115.12984 -2272.6686 745.42713 1872.631 -2220.1441 0 1404000 -2220.1514 -2220.1514 20.433379 -8.9271483 -12.386364 82.613648 -2220.1514 0 1404100 -2220.1516 -2220.1516 6.1322398 10.835807 -7.6321242 15.193037 -2220.1516 0 1404200 -2220.1516 -2220.1516 -4.0961624 -1.4519685 -3.8769075 -6.9596111 -2220.1516 0 1404300 -2220.1516 -2220.1516 -1.2981812 -1.5564043 1.2718822 -3.6100215 -2220.1516 0 1404400 -2220.1516 -2220.1516 0.012037714 -0.20299455 0.26695326 -0.027845572 -2220.1516 0 1404500 -2220.1516 -2220.1516 0.10359178 0.15521093 0.060951248 0.094613164 -2220.1516 0 1404600 -2220.1516 -2220.1516 0.0019513887 -0.00044208393 -0.017507056 0.023803306 -2220.1516 0 1404665 -2220.1516 -2220.1516 0.0016205119 0.0012077337 -0.0016051698 0.0052589717 -2220.1516 0 Loop time of 2.37547 on 1 procs for 795 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 = -2220.05656434 -2220.15160276 -2220.15160276 Force two-norm initial, final = 17.1452 1.11506e-05 Force max component initial, final = 16.2066 4.99481e-06 Final line search alpha, max atom move = 1 4.99481e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6687 | 1.6687 | 1.6687 | 0.0 | 70.25 Neigh | 0.39024 | 0.39024 | 0.39024 | 0.0 | 16.43 Comm | 0.07256 | 0.07256 | 0.07256 | 0.0 | 3.05 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.03 Other | | 0.243 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 Neighbor list builds = 217 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404665 -2221.1268 -2221.1268 -5127.8651 1779.3392 -2015.6783 -15147.256 -2221.1268 0 1404700 -2221.1974 -2221.1974 -470.90564 -171.52625 500.59474 -1741.7854 -2221.1974 0 1404800 -2221.2028 -2221.2028 -105.14993 -90.59953 -10.085817 -214.76443 -2221.2028 0 1404900 -2221.203 -2221.203 7.226735 7.919113 5.9141031 7.8469888 -2221.203 0 1405000 -2221.203 -2221.203 -4.6794815 -5.4109205 -9.5836101 0.956086 -2221.203 0 1405100 -2221.203 -2221.203 -0.14630696 -0.32988953 -1.2962943 1.187263 -2221.203 0 1405200 -2221.203 -2221.203 0.14000388 0.033676788 -0.32740841 0.71374327 -2221.203 0 1405300 -2221.203 -2221.203 -0.016683742 -0.51057918 0.33639865 0.12412931 -2221.203 0 1405400 -2221.203 -2221.203 0.052096089 0.20448725 -0.08730903 0.039110044 -2221.203 0 1405500 -2221.203 -2221.203 -0.0011385073 -0.0023027926 -0.00034352934 -0.00076920004 -2221.203 0 1405600 -2221.203 -2221.203 -2.1656061e-06 -3.9057342e-06 -1.453938e-06 -1.137146e-06 -2221.203 0 1405692 -2221.203 -2221.203 1.6041913e-07 1.6319307e-07 2.2017619e-07 9.7888149e-08 -2221.203 0 Loop time of 3.10492 on 1 procs for 1027 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 = -2221.12679246 -2221.2029636 -2221.2029636 Force two-norm initial, final = 15.2699 2.84753e-10 Force max component initial, final = 14.3799 2.08968e-10 Final line search alpha, max atom move = 1 2.08968e-10 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.192 | 2.192 | 2.192 | 0.0 | 70.60 Neigh | 0.50976 | 0.50976 | 0.50976 | 0.0 | 16.42 Comm | 0.122 | 0.122 | 0.122 | 0.0 | 3.93 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0012174 | 0.0012174 | 0.0012174 | 0.0 | 0.04 Other | | 0.2796 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 238 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405692 -2221.914 -2221.914 -3727.3592 1513.5649 -1725.0752 -10970.567 -2221.914 0 1405700 -2221.9421 -2221.9421 1250.3516 3237.9105 3865.2629 -3352.1187 -2221.9421 0 1405800 -2221.9538 -2221.9538 304.62248 34.382878 427.58373 451.90083 -2221.9538 0 1405900 -2221.9541 -2221.9541 -10.393054 4.560984 -19.744924 -15.995223 -2221.9541 0 1406000 -2221.9541 -2221.9541 4.6755047 5.4186244 12.220308 -3.6124181 -2221.9541 0 1406100 -2221.9541 -2221.9541 -0.8045681 -7.1314504 1.0432553 3.6744907 -2221.9541 0 1406200 -2221.9541 -2221.9541 -0.64123123 0.013960084 -0.20896749 -1.7286863 -2221.9541 0 1406300 -2221.9541 -2221.9541 -0.70234148 -0.89125946 -0.52597698 -0.68978799 -2221.9541 0 1406400 -2221.9541 -2221.9541 -3.0222107 -1.5202707 -4.5304069 -3.0159546 -2221.9541 0 1406500 -2221.9541 -2221.9541 0.0022090528 -0.0059904678 0.0041792528 0.0084383735 -2221.9541 0 1406600 -2221.9541 -2221.9541 -0.00020552329 -0.00020366462 -0.00018434433 -0.00022856092 -2221.9541 0 1406700 -2221.9541 -2221.9541 -1.2425196e-06 5.7755605e-06 -1.2338468e-05 2.8353485e-06 -2221.9541 0 1406773 -2221.9541 -2221.9541 1.2700707e-07 2.801553e-07 3.3200456e-08 6.7665461e-08 -2221.9541 0 Loop time of 3.0075 on 1 procs for 1081 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 = -2221.91402429 -2221.95412151 -2221.95412151 Force two-norm initial, final = 11.1276 4.13986e-10 Force max component initial, final = 10.4112 2.65774e-10 Final line search alpha, max atom move = 1 2.65774e-10 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3076 | 2.3076 | 2.3076 | 0.0 | 76.73 Neigh | 0.22427 | 0.22427 | 0.22427 | 0.0 | 7.46 Comm | 0.14653 | 0.14653 | 0.14653 | 0.0 | 4.87 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.01 Modify | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.04 Other | | 0.3276 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 167 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 : 1406773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406773 -2222.2177 -2222.2177 -1318.8071 1185.2117 -1130.4721 -4011.161 -2222.2177 0 1406800 -2222.2239 -2222.2239 -179.49739 -394.84294 -238.07781 94.428578 -2222.2239 0 1406900 -2222.2246 -2222.2246 55.936368 23.611987 49.080556 95.11656 -2222.2246 0 1407000 -2222.2246 -2222.2246 34.784551 89.124541 97.285124 -82.056013 -2222.2246 0 1407100 -2222.2246 -2222.2246 1.500691 5.7869182 1.5329664 -2.8178115 -2222.2246 0 1407200 -2222.2246 -2222.2246 -0.32007477 1.2879048 -1.4156358 -0.83249328 -2222.2246 0 1407300 -2222.2246 -2222.2246 -0.035445811 -0.0874298 -0.065043626 0.046135994 -2222.2246 0 1407400 -2222.2246 -2222.2246 -0.025012901 -0.051451626 0.037557366 -0.061144443 -2222.2246 0 1407500 -2222.2246 -2222.2246 0.0061422217 0.0065854531 0.0065239679 0.005317244 -2222.2246 0 1407600 -2222.2246 -2222.2246 2.2578545e-06 6.3856158e-06 6.0911118e-06 -5.703164e-06 -2222.2246 0 1407700 -2222.2246 -2222.2246 -1.3529066e-07 -7.6538766e-07 8.1632532e-08 2.7788314e-07 -2222.2246 0 1407706 -2222.2246 -2222.2246 -8.4421738e-07 -1.4122433e-06 -3.4318636e-07 -7.7722245e-07 -2222.2246 0 Loop time of 1.86142 on 1 procs for 933 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 = -2222.21768059 -2222.2246083 -2222.2246083 Force two-norm initial, final = 4.33715 1.5786e-09 Force max component initial, final = 3.80577 1.33972e-09 Final line search alpha, max atom move = 1 1.33972e-09 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.386 | 1.386 | 1.386 | 0.0 | 74.46 Neigh | 0.21901 | 0.21901 | 0.21901 | 0.0 | 11.77 Comm | 0.067852 | 0.067852 | 0.067852 | 0.0 | 3.65 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.06 Other | | 0.1872 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 184 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407706 -2221.9166 -2221.9166 1622.6821 652.37518 -361.08571 4576.7567 -2221.9166 0 1407800 -2221.9246 -2221.9246 21.093933 34.510113 0.18702172 28.584664 -2221.9246 0 1407900 -2221.9247 -2221.9247 9.1660201 -40.750426 44.748463 23.500024 -2221.9247 0 1408000 -2221.9248 -2221.9248 -22.523937 -18.401649 -13.778642 -35.391519 -2221.9248 0 1408100 -2221.9248 -2221.9248 -3.1537479 5.0962004 -10.3922 -4.1652439 -2221.9248 0 1408200 -2221.9248 -2221.9248 2.1338703 1.5538164 4.9835638 -0.13576931 -2221.9248 0 1408300 -2221.9248 -2221.9248 -0.14102469 -0.010287189 -0.17293319 -0.23985371 -2221.9248 0 1408400 -2221.9248 -2221.9248 -0.14463698 0.095533972 -0.001271605 -0.52817332 -2221.9248 0 1408500 -2221.9248 -2221.9248 0.0043111093 -0.001950675 -0.010200649 0.025084652 -2221.9248 0 1408600 -2221.9248 -2221.9248 -0.00021503545 -0.0001292281 -0.00025934854 -0.0002565297 -2221.9248 0 1408614 -2221.9248 -2221.9248 -8.6821956e-06 -2.594504e-05 -1.3914459e-05 1.3812912e-05 -2221.9248 0 Loop time of 2.24454 on 1 procs for 908 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.91663938 -2221.92475768 -2221.92475768 Force two-norm initial, final = 4.66726 1.12897e-07 Force max component initial, final = 4.34205 2.83628e-08 Final line search alpha, max atom move = 1 2.83628e-08 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5871 | 1.5871 | 1.5871 | 0.0 | 70.71 Neigh | 0.37543 | 0.37543 | 0.37543 | 0.0 | 16.73 Comm | 0.082649 | 0.082649 | 0.082649 | 0.0 | 3.68 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.05 Other | | 0.1981 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 240 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408614 -2221.0635 -2221.0635 4481.1555 -34.218887 441.07542 13036.61 -2221.0635 0 1408700 -2221.1126 -2221.1126 -494.25705 -400.64525 -450.01626 -632.10963 -2221.1126 0 1408800 -2221.1129 -2221.1129 -16.07679 -27.136226 -13.535371 -7.558771 -2221.1129 0 1408900 -2221.1129 -2221.1129 1.2166528 -4.0372723 15.02862 -7.3413899 -2221.1129 0 1409000 -2221.1129 -2221.1129 0.63576001 0.62664264 0.64560619 0.63503121 -2221.1129 0 1409100 -2221.1129 -2221.1129 0.84790069 1.1352546 0.59709267 0.81135481 -2221.1129 0 1409200 -2221.1129 -2221.1129 -0.19054677 -0.34225818 -0.31831393 0.088931789 -2221.1129 0 1409300 -2221.1129 -2221.1129 -0.12406571 0.9235465 -0.57034284 -0.72540079 -2221.1129 0 1409400 -2221.1129 -2221.1129 -0.11133581 -0.22408437 -0.021984256 -0.087938809 -2221.1129 0 1409500 -2221.1129 -2221.1129 -0.0031916714 -0.0021958122 -0.0052267683 -0.0021524336 -2221.1129 0 1409600 -2221.1129 -2221.1129 -1.7163691e-05 -6.3118102e-05 -1.3788849e-05 2.5415879e-05 -2221.1129 0 1409700 -2221.1129 -2221.1129 -4.4635359e-07 -3.439912e-07 -2.8363229e-07 -7.1143728e-07 -2221.1129 0 1409721 -2221.1129 -2221.1129 -1.4802573e-08 -1.7143308e-06 1.597096e-06 7.2827131e-08 -2221.1129 0 Loop time of 3.79904 on 1 procs for 1107 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 = -2221.06345119 -2221.11290181 -2221.11290181 Force two-norm initial, final = 12.983 2.27319e-09 Force max component initial, final = 12.3692 1.62712e-09 Final line search alpha, max atom move = 1 1.62712e-09 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8641 | 2.8641 | 2.8641 | 0.0 | 75.39 Neigh | 0.435 | 0.435 | 0.435 | 0.0 | 11.45 Comm | 0.11567 | 0.11567 | 0.11567 | 0.0 | 3.04 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.01 Modify | 0.0013802 | 0.0013802 | 0.0013802 | 0.0 | 0.04 Other | | 0.3826 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59820 ave 59820 max 59820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59820 Ave neighs/atom = 515.69 Neighbor list builds = 209 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409721 -2219.857 -2219.857 6554.6324 -638.60592 1037.4578 19265.045 -2219.857 0 1409800 -2219.9572 -2219.9572 293.03151 -185.97972 906.36587 158.7084 -2219.9572 0 1409900 -2219.9584 -2219.9584 -14.19404 -13.662665 -18.236821 -10.682634 -2219.9584 0 1410000 -2219.9585 -2219.9585 -8.1787606 -5.8063252 -0.80284448 -17.927112 -2219.9585 0 1410100 -2219.9585 -2219.9585 -1.9340432 -6.0584404 -1.9336437 2.1899545 -2219.9585 0 1410200 -2219.9585 -2219.9585 3.3195584 4.1842312 3.3907785 2.3836654 -2219.9585 0 1410300 -2219.9585 -2219.9585 0.1517789 -1.0910814 0.242125 1.3042931 -2219.9585 0 1410400 -2219.9585 -2219.9585 -0.077267311 -0.40261184 -0.63350949 0.8043194 -2219.9585 0 1410500 -2219.9585 -2219.9585 0.012572105 0.0028997895 -0.0016067208 0.036423247 -2219.9585 0 1410519 -2219.9585 -2219.9585 0.026295494 0.026070817 0.0096244826 0.043191182 -2219.9585 0 Loop time of 3.48225 on 1 procs for 798 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.85698936 -2219.95845867 -2219.95845867 Force two-norm initial, final = 19.1882 6.53436e-05 Force max component initial, final = 18.2834 4.09874e-05 Final line search alpha, max atom move = 1 4.09874e-05 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4556 | 2.4556 | 2.4556 | 0.0 | 70.52 Neigh | 0.55571 | 0.55571 | 0.55571 | 0.0 | 15.96 Comm | 0.17981 | 0.17981 | 0.17981 | 0.0 | 5.16 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.03 Other | | 0.2899 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 229 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 : 1410519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410519 -2218.5182 -2218.5182 7539.9452 -1280.5532 1365.09 22535.299 -2218.5182 0 1410600 -2218.6495 -2218.6495 -199.48932 -57.566957 -201.56156 -339.33945 -2218.6495 0 1410700 -2218.6515 -2218.6515 51.006987 69.468127 -24.488196 108.04103 -2218.6515 0 1410800 -2218.6516 -2218.6516 -0.98199591 1.0514965 1.6128292 -5.6103134 -2218.6516 0 1410900 -2218.6516 -2218.6516 14.714453 22.207555 9.1336776 12.802126 -2218.6516 0 1411000 -2218.6516 -2218.6516 0.47043384 -0.10920384 1.057894 0.46261133 -2218.6516 0 1411100 -2218.6516 -2218.6516 0.044083361 -0.15500647 0.080952691 0.20630386 -2218.6516 0 1411200 -2218.6516 -2218.6516 0.049958343 0.0073189276 0.0069915415 0.13556456 -2218.6516 0 1411238 -2218.6516 -2218.6516 -0.0011199811 -0.0016549335 -0.0016551662 -4.9843553e-05 -2218.6516 0 Loop time of 2.44341 on 1 procs for 719 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 = -2218.51823062 -2218.6515785 -2218.6515785 Force two-norm initial, final = 22.4574 2.92662e-05 Force max component initial, final = 21.395 7.08013e-06 Final line search alpha, max atom move = 1 7.08013e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7305 | 1.7305 | 1.7305 | 0.0 | 70.82 Neigh | 0.33092 | 0.33092 | 0.33092 | 0.0 | 13.54 Comm | 0.085824 | 0.085824 | 0.085824 | 0.0 | 3.51 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.04 Other | | 0.295 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 189 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411238 -2217.2036 -2217.2036 7681.0218 -1564.7194 1460.4498 23147.335 -2217.2036 0 1411300 -2217.3372 -2217.3372 -316.94898 150.31834 -1123.1092 21.943908 -2217.3372 0 1411400 -2217.3416 -2217.3416 25.670098 -0.40274173 34.25964 43.153395 -2217.3416 0 1411500 -2217.3416 -2217.3416 19.163586 -0.57965441 19.168482 38.901931 -2217.3416 0 1411600 -2217.3416 -2217.3416 3.4934512 9.2929226 -5.5539784 6.7414093 -2217.3416 0 1411700 -2217.3416 -2217.3416 1.6851131 4.1857633 -0.21243735 1.0820135 -2217.3416 0 1411755 -2217.3416 -2217.3416 -0.48063814 -0.44069745 -0.040612792 -0.96060419 -2217.3416 0 Loop time of 2.0362 on 1 procs for 517 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 = -2217.20360637 -2217.34159599 -2217.34159599 Force two-norm initial, final = 23.0711 0.0010126 Force max component initial, final = 21.9857 0.000912348 Final line search alpha, max atom move = 1 0.000912348 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3107 | 1.3107 | 1.3107 | 0.0 | 64.37 Neigh | 0.49481 | 0.49481 | 0.49481 | 0.0 | 24.30 Comm | 0.062317 | 0.062317 | 0.062317 | 0.0 | 3.06 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.04 Other | | 0.1675 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 216 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411755 -2216.0019 -2216.0019 7183.8591 -1773.6743 1440.4277 21884.824 -2216.0019 0 1411800 -2216.1194 -2216.1194 -464.50134 -177.13127 -828.87344 -387.49932 -2216.1194 0 1411900 -2216.124 -2216.124 1.0137087 27.650728 31.981992 -56.591593 -2216.124 0 1412000 -2216.1241 -2216.1241 -159.89941 -67.155679 -136.53351 -276.00904 -2216.1241 0 1412100 -2216.1241 -2216.1241 -2.6791462 -23.519485 -12.198779 27.680825 -2216.1241 0 1412200 -2216.1241 -2216.1241 -0.67608294 -6.7961591 4.9410965 -0.17318621 -2216.1241 0 1412300 -2216.1241 -2216.1241 -0.52622342 -1.0065101 0.21444224 -0.78660235 -2216.1241 0 1412305 -2216.1241 -2216.1241 0.0084858168 -0.087813418 -0.14758981 0.26086067 -2216.1241 0 Loop time of 2.58157 on 1 procs for 550 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 = -2216.00189341 -2216.12410531 -2216.12410531 Force two-norm initial, final = 21.826 0.0005361 Force max component initial, final = 20.7961 0.000247875 Final line search alpha, max atom move = 1 0.000247875 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7158 | 1.7158 | 1.7158 | 0.0 | 66.46 Neigh | 0.60832 | 0.60832 | 0.60832 | 0.0 | 23.56 Comm | 0.067131 | 0.067131 | 0.067131 | 0.0 | 2.60 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.03 Other | | 0.1895 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 245 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412305 -2214.9526 -2214.9526 6443.7287 -1651.3589 1276.3641 19706.181 -2214.9526 0 1412400 -2215.0503 -2215.0503 335.32798 759.12096 333.28279 -86.419807 -2215.0503 0 1412500 -2215.0507 -2215.0507 -24.904431 -103.62423 14.106151 14.804783 -2215.0507 0 1412600 -2215.0507 -2215.0507 3.6394523 46.323651 -0.56398197 -34.841312 -2215.0507 0 1412700 -2215.0507 -2215.0507 0.78874196 -8.6750366 4.8165756 6.2246869 -2215.0507 0 1412800 -2215.0507 -2215.0507 -0.88134371 -3.3850608 -1.1817241 1.9227537 -2215.0507 0 1412900 -2215.0507 -2215.0507 1.1784451 0.50914895 1.8390163 1.1871702 -2215.0507 0 1413000 -2215.0507 -2215.0507 -0.71994984 -0.36936981 -0.21692421 -1.5735555 -2215.0507 0 1413048 -2215.0507 -2215.0507 0.030528941 0.22035262 -0.073167181 -0.055598611 -2215.0507 0 Loop time of 2.5606 on 1 procs for 743 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 = -2214.9526117 -2215.05068898 -2215.05068898 Force two-norm initial, final = 19.6359 0.00027021 Force max component initial, final = 18.7342 0.000209585 Final line search alpha, max atom move = 1 0.000209585 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8015 | 1.8015 | 1.8015 | 0.0 | 70.35 Neigh | 0.39615 | 0.39615 | 0.39615 | 0.0 | 15.47 Comm | 0.098071 | 0.098071 | 0.098071 | 0.0 | 3.83 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.04 Other | | 0.2638 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59828 ave 59828 max 59828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59828 Ave neighs/atom = 515.759 Neighbor list builds = 237 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 : 1413048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413048 -2214.0732 -2214.0732 5366.8814 -1583.2265 1057.7749 16626.096 -2214.0732 0 1413100 -2214.1419 -2214.1419 -787.49101 -1193.6071 -801.40638 -367.4596 -2214.1419 0 1413200 -2214.1442 -2214.1442 -35.013035 2.5147493 -68.081577 -39.472278 -2214.1442 0 1413300 -2214.1443 -2214.1443 -26.990195 22.55016 -41.32407 -62.196676 -2214.1443 0 1413400 -2214.1443 -2214.1443 -4.1122394 -4.484886 -9.7140104 1.8621781 -2214.1443 0 1413500 -2214.1443 -2214.1443 0.70268798 -1.0940406 1.6612528 1.5408517 -2214.1443 0 1413600 -2214.1443 -2214.1443 0.17831333 0.25217529 0.11013171 0.17263299 -2214.1443 0 1413700 -2214.1443 -2214.1443 -3.5037996e-05 0.00019622874 -0.0002372132 -6.4129522e-05 -2214.1443 0 1413800 -2214.1443 -2214.1443 -0.0003783562 -0.00030639936 -0.00042859866 -0.00040007057 -2214.1443 0 1413852 -2214.1443 -2214.1443 -5.7666129e-07 -2.8265613e-06 -1.180548e-06 2.2771255e-06 -2214.1443 0 Loop time of 2.43409 on 1 procs for 804 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 = -2214.07324296 -2214.14427973 -2214.14427973 Force two-norm initial, final = 16.5854 3.64655e-09 Force max component initial, final = 15.8125 2.68934e-09 Final line search alpha, max atom move = 1 2.68934e-09 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7529 | 1.7529 | 1.7529 | 0.0 | 72.02 Neigh | 0.35727 | 0.35727 | 0.35727 | 0.0 | 14.68 Comm | 0.13924 | 0.13924 | 0.13924 | 0.0 | 5.72 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0045819 | 0.0045819 | 0.0045819 | 0.0 | 0.19 Other | | 0.1799 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59769 ave 59769 max 59769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59769 Ave neighs/atom = 515.25 Neighbor list builds = 198 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413852 -2213.365 -2213.365 4368.8051 -1345.6871 853.14843 13598.954 -2213.365 0 1413900 -2213.4108 -2213.4108 -390.64766 1161.4559 -893.42291 -1439.976 -2213.4108 0 1414000 -2213.4124 -2213.4124 -38.568515 31.908978 -73.644377 -73.970147 -2213.4124 0 1414100 -2213.4124 -2213.4124 15.911798 5.5107754 -32.832303 75.05692 -2213.4124 0 1414200 -2213.4124 -2213.4124 -0.84433928 4.912553 -0.57052644 -6.8750444 -2213.4124 0 1414300 -2213.4124 -2213.4124 -0.13900949 1.2914732 -0.51368258 -1.194819 -2213.4124 0 1414400 -2213.4124 -2213.4124 0.1438018 0.37400437 0.037318519 0.02008251 -2213.4124 0 1414408 -2213.4124 -2213.4124 0.17292418 0.58753494 -0.22428513 0.15552274 -2213.4124 0 Loop time of 1.83516 on 1 procs for 556 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 = -2213.36499997 -2213.41244395 -2213.41244395 Force two-norm initial, final = 13.557 0.000635556 Force max component initial, final = 12.9381 0.000559169 Final line search alpha, max atom move = 1 0.000559169 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1726 | 1.1726 | 1.1726 | 0.0 | 63.90 Neigh | 0.45362 | 0.45362 | 0.45362 | 0.0 | 24.72 Comm | 0.059549 | 0.059549 | 0.059549 | 0.0 | 3.24 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.03 Other | | 0.1486 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 234 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 : 1414408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414408 -2212.8277 -2212.8277 3251.1386 -1120.9364 612.9644 10261.388 -2212.8277 0 1414500 -2212.8551 -2212.8551 14.936523 150.50095 245.27804 -350.96943 -2212.8551 0 1414600 -2212.8554 -2212.8554 0.64450602 0.35592297 -3.6071579 5.184753 -2212.8554 0 1414700 -2212.8554 -2212.8554 20.307601 35.505289 8.9806537 16.436859 -2212.8554 0 1414800 -2212.8554 -2212.8554 -13.33516 -2.3477099 -31.148948 -6.5088228 -2212.8554 0 1414900 -2212.8554 -2212.8554 -0.062521293 -0.24096252 0.14161273 -0.088214089 -2212.8554 0 1415000 -2212.8554 -2212.8554 0.16230102 0.053619992 0.2585974 0.17468566 -2212.8554 0 1415100 -2212.8554 -2212.8554 0.0046837937 0.10761212 -0.10151482 0.007954085 -2212.8554 0 1415200 -2212.8554 -2212.8554 0.00083352301 0.0014638142 5.9357476e-05 0.00097739741 -2212.8554 0 1415300 -2212.8554 -2212.8554 6.6681918e-06 8.0434492e-06 6.5643568e-06 5.3967695e-06 -2212.8554 0 1415374 -2212.8554 -2212.8554 1.4091783e-07 1.7866863e-07 2.0424801e-07 3.9836837e-08 -2212.8554 0 Loop time of 2.4927 on 1 procs for 966 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 = -2212.82770735 -2212.85543154 -2212.85543154 Force two-norm initial, final = 10.2424 2.66903e-10 Force max component initial, final = 9.76563 1.9442e-10 Final line search alpha, max atom move = 1 1.9442e-10 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9235 | 1.9235 | 1.9235 | 0.0 | 77.16 Neigh | 0.17411 | 0.17411 | 0.17411 | 0.0 | 6.98 Comm | 0.062352 | 0.062352 | 0.062352 | 0.0 | 2.50 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.04 Other | | 0.3316 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59721 ave 59721 max 59721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59721 Ave neighs/atom = 514.836 Neighbor list builds = 168 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415374 -2212.4573 -2212.4573 2239.8515 -826.71613 448.05309 7098.2175 -2212.4573 0 1415400 -2212.4697 -2212.4697 66.038014 490.61275 -2122.4348 1829.9361 -2212.4697 0 1415500 -2212.4708 -2212.4708 39.091205 119.00557 21.384327 -23.116285 -2212.4708 0 1415600 -2212.4708 -2212.4708 -0.090034434 -13.281793 18.847515 -5.8358255 -2212.4708 0 1415700 -2212.4708 -2212.4708 -0.55029263 -0.082908849 -0.73771402 -0.83025504 -2212.4708 0 1415800 -2212.4708 -2212.4708 -0.57857018 -0.73430977 -0.23282713 -0.76857363 -2212.4708 0 1415900 -2212.4708 -2212.4708 0.014429297 0.12643225 0.036770601 -0.11991496 -2212.4708 0 1416000 -2212.4708 -2212.4708 -0.18248301 -0.27411484 -0.023148315 -0.25018588 -2212.4708 0 1416100 -2212.4708 -2212.4708 0.036944561 0.0081375979 0.027389995 0.075306089 -2212.4708 0 1416138 -2212.4708 -2212.4708 0.12196589 0.097073375 0.13038259 0.1384417 -2212.4708 0 Loop time of 1.59929 on 1 procs for 764 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 = -2212.45734239 -2212.47079668 -2212.47079668 Force two-norm initial, final = 7.08974 0.000212135 Force max component initial, final = 6.75682 0.000131783 Final line search alpha, max atom move = 1 0.000131783 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.198 | 1.198 | 1.198 | 0.0 | 74.91 Neigh | 0.1988 | 0.1988 | 0.1988 | 0.0 | 12.43 Comm | 0.053745 | 0.053745 | 0.053745 | 0.0 | 3.36 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.05 Other | | 0.1477 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 176 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416138 -2212.2513 -2212.2513 1257.4921 -403.16316 243.90479 3931.7345 -2212.2513 0 1416200 -2212.2556 -2212.2556 76.457818 71.533696 221.4593 -63.61954 -2212.2556 0 1416300 -2212.2557 -2212.2557 -8.0728442 2.1485174 3.6648869 -30.031937 -2212.2557 0 1416400 -2212.2557 -2212.2557 -0.81297536 -0.50183294 -0.36374438 -1.5733488 -2212.2557 0 1416500 -2212.2557 -2212.2557 0.031065932 -0.1068269 0.13675387 0.06327082 -2212.2557 0 1416600 -2212.2557 -2212.2557 -0.0069108585 0.040919754 -0.076937027 0.015284697 -2212.2557 0 1416700 -2212.2557 -2212.2557 0.0031932991 0.00051252981 0.010305633 -0.0012382655 -2212.2557 0 1416800 -2212.2557 -2212.2557 -0.00077555221 0.0001827265 -0.00066286508 -0.001846518 -2212.2557 0 1416850 -2212.2557 -2212.2557 -6.9448726e-07 2.8714538e-05 2.533056e-05 -5.6128559e-05 -2212.2557 0 Loop time of 1.87369 on 1 procs for 712 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 = -2212.25131654 -2212.25570513 -2212.25570513 Force two-norm initial, final = 3.92693 1.18127e-07 Force max component initial, final = 3.74323 5.34376e-08 Final line search alpha, max atom move = 1 5.34376e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.447 | 1.447 | 1.447 | 0.0 | 77.23 Neigh | 0.18753 | 0.18753 | 0.18753 | 0.0 | 10.01 Comm | 0.074267 | 0.074267 | 0.074267 | 0.0 | 3.96 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.04 Other | | 0.1639 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 150 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416850 -2212.2081 -2212.2081 294.11047 -40.697875 68.712299 854.31697 -2212.2081 0 1416900 -2212.2084 -2212.2084 68.958462 124.44288 -74.020794 156.4533 -2212.2084 0 1417000 -2212.2085 -2212.2085 2.0633954 -5.9489424 9.5997855 2.5393432 -2212.2085 0 1417100 -2212.2085 -2212.2085 4.0870175 10.321484 -3.9003294 5.8398983 -2212.2085 0 1417200 -2212.2085 -2212.2085 1.49615 2.6586144 -0.16902786 1.9988633 -2212.2085 0 1417300 -2212.2085 -2212.2085 -0.34495538 -0.20843285 0.2944639 -1.1208972 -2212.2085 0 1417400 -2212.2085 -2212.2085 -0.27780343 -0.4978156 -0.71343321 0.37783852 -2212.2085 0 1417500 -2212.2085 -2212.2085 -0.086236099 -0.13247957 -0.13537571 0.009146986 -2212.2085 0 1417600 -2212.2085 -2212.2085 0.021442848 -0.019866387 -0.018404289 0.10259922 -2212.2085 0 1417700 -2212.2085 -2212.2085 -0.0028500571 -0.0067857724 -0.008088439 0.0063240402 -2212.2085 0 1417800 -2212.2085 -2212.2085 -0.00023707382 -0.0029782432 -0.00065651812 0.0029235399 -2212.2085 0 1417900 -2212.2085 -2212.2085 -0.00044583231 0.00035457717 -0.0024037477 0.00071167358 -2212.2085 0 1417965 -2212.2085 -2212.2085 1.5948001e-06 8.2717475e-06 8.5186382e-06 -1.2005985e-05 -2212.2085 0 Loop time of 3.32662 on 1 procs for 1115 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.20805728 -2212.2084683 -2212.2084683 Force two-norm initial, final = 0.882398 3.58262e-08 Force max component initial, final = 0.813433 1.14315e-08 Final line search alpha, max atom move = 1 1.14315e-08 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6204 | 2.6204 | 2.6204 | 0.0 | 78.77 Neigh | 0.1969 | 0.1969 | 0.1969 | 0.0 | 5.92 Comm | 0.10206 | 0.10206 | 0.10206 | 0.0 | 3.07 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.04 Other | | 0.4058 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 123 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 : 1417965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417965 -2212.3271 -2212.3271 -671.01048 233.45932 -117.00133 -2129.4894 -2212.3271 0 1418000 -2212.3284 -2212.3284 68.832277 133.25034 7.5183921 65.728094 -2212.3284 0 1418100 -2212.3285 -2212.3285 -36.362257 -17.029373 -64.31348 -27.743919 -2212.3285 0 1418200 -2212.3285 -2212.3285 13.077796 28.579357 -3.6275073 14.281538 -2212.3285 0 1418300 -2212.3285 -2212.3285 -2.0992563 4.505848 -9.6974492 -1.1061678 -2212.3285 0 1418400 -2212.3285 -2212.3285 -0.13635695 -0.31098316 0.1006022 -0.1986899 -2212.3285 0 1418500 -2212.3285 -2212.3285 0.001757676 0.0012828191 0.0011701738 0.002820035 -2212.3285 0 1418530 -2212.3285 -2212.3285 0.00097838034 0.0011708994 0.00088056695 0.00088367465 -2212.3285 0 Loop time of 2.11076 on 1 procs for 565 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 = -2212.32708061 -2212.3285098 -2212.3285098 Force two-norm initial, final = 2.13332 1.75668e-06 Force max component initial, final = 2.02762 1.11483e-06 Final line search alpha, max atom move = 1 1.11483e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.429 | 1.429 | 1.429 | 0.0 | 67.70 Neigh | 0.27936 | 0.27936 | 0.27936 | 0.0 | 13.24 Comm | 0.15966 | 0.15966 | 0.15966 | 0.0 | 7.56 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.03 Other | | 0.242 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59710 ave 59710 max 59710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59710 Ave neighs/atom = 514.741 Neighbor list builds = 145 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418530 -2212.6092 -2212.6092 -1565.8137 603.56702 -303.67157 -4997.3367 -2212.6092 0 1418600 -2212.6164 -2212.6164 -210.14104 -295.12229 -272.95837 -62.342447 -2212.6164 0 1418700 -2212.6165 -2212.6165 7.9765341 6.9726339 22.346237 -5.3892689 -2212.6165 0 1418800 -2212.6165 -2212.6165 -6.3414509 5.4462065 -29.850793 5.3802334 -2212.6165 0 1418900 -2212.6165 -2212.6165 -2.8090007 -2.6270026 -3.9684653 -1.8315341 -2212.6165 0 1419000 -2212.6165 -2212.6165 -1.6468181 0.7080392 -4.4575407 -1.1909528 -2212.6165 0 1419100 -2212.6165 -2212.6165 -0.14669423 0.14680895 0.0014452395 -0.58833689 -2212.6165 0 1419200 -2212.6165 -2212.6165 0.04193145 -0.077276569 -0.23005705 0.43312797 -2212.6165 0 1419300 -2212.6165 -2212.6165 -0.0035316893 -0.0044186068 -0.015897007 0.0097205466 -2212.6165 0 1419400 -2212.6165 -2212.6165 0.00035096228 0.0026854619 0.0068145844 -0.0084471595 -2212.6165 0 1419500 -2212.6165 -2212.6165 8.343511e-05 2.633792e-05 0.0001461013 7.7866113e-05 -2212.6165 0 1419550 -2212.6165 -2212.6165 1.5629561e-07 -6.3746621e-06 8.1942466e-06 -1.3506976e-06 -2212.6165 0 Loop time of 2.71157 on 1 procs for 1020 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 = -2212.60924866 -2212.61654211 -2212.61654211 Force two-norm initial, final = 4.9956 1.09407e-08 Force max component initial, final = 4.75805 7.80104e-09 Final line search alpha, max atom move = 1 7.80104e-09 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.922 | 1.922 | 1.922 | 0.0 | 70.88 Neigh | 0.44291 | 0.44291 | 0.44291 | 0.0 | 16.33 Comm | 0.082957 | 0.082957 | 0.082957 | 0.0 | 3.06 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.04 Other | | 0.2624 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 202 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419550 -2213.0566 -2213.0566 -2477.4034 856.36664 -465.25827 -7823.3184 -2213.0566 0 1419600 -2213.0736 -2213.0736 -81.241563 24.435803 47.117374 -315.27787 -2213.0736 0 1419700 -2213.0744 -2213.0744 34.54467 -6.3395107 -44.072101 154.04562 -2213.0744 0 1419800 -2213.0745 -2213.0745 18.777444 21.293049 47.938824 -12.89954 -2213.0745 0 1419900 -2213.0745 -2213.0745 1.3106916 4.8080078 -7.8468345 6.9709015 -2213.0745 0 1420000 -2213.0745 -2213.0745 0.076885407 0.079152054 0.055201157 0.096303011 -2213.0745 0 1420007 -2213.0745 -2213.0745 -0.040030145 0.035223981 -0.066311221 -0.089003195 -2213.0745 0 Loop time of 1.42069 on 1 procs for 457 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 = -2213.05656115 -2213.07446728 -2213.07446728 Force two-norm initial, final = 7.80622 0.000145197 Force max component initial, final = 7.44783 8.47316e-05 Final line search alpha, max atom move = 1 8.47316e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90335 | 0.90335 | 0.90335 | 0.0 | 63.59 Neigh | 0.28105 | 0.28105 | 0.28105 | 0.0 | 19.78 Comm | 0.072537 | 0.072537 | 0.072537 | 0.0 | 5.11 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.04 Other | | 0.1631 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59774 ave 59774 max 59774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59774 Ave neighs/atom = 515.293 Neighbor list builds = 216 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420007 -2213.6726 -2213.6726 -3415.773 1016.0105 -675.30196 -10588.028 -2213.6726 0 1420100 -2213.7056 -2213.7056 -405.64442 -87.680516 -492.14911 -637.10362 -2213.7056 0 1420200 -2213.7058 -2213.7058 -16.817045 -11.069558 -23.986441 -15.395135 -2213.7058 0 1420300 -2213.7058 -2213.7058 -1.6870002 -1.5350962 -1.8591837 -1.6667208 -2213.7058 0 1420400 -2213.7058 -2213.7058 -1.3893818 -1.7069864 1.8882017 -4.3493608 -2213.7058 0 1420500 -2213.7058 -2213.7058 -0.017324546 -0.049720541 0.04004901 -0.042302107 -2213.7058 0 1420590 -2213.7058 -2213.7058 -0.00076907396 -0.0012227419 0.00046409122 -0.0015485712 -2213.7058 0 Loop time of 2.27162 on 1 procs for 583 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 = -2213.6726112 -2213.70577535 -2213.70577535 Force two-norm initial, final = 10.5514 2.76335e-06 Force max component initial, final = 10.0779 1.47397e-06 Final line search alpha, max atom move = 1 1.47397e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5904 | 1.5904 | 1.5904 | 0.0 | 70.01 Neigh | 0.4346 | 0.4346 | 0.4346 | 0.0 | 19.13 Comm | 0.079985 | 0.079985 | 0.079985 | 0.0 | 3.52 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.03 Other | | 0.1659 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59753 ave 59753 max 59753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59753 Ave neighs/atom = 515.112 Neighbor list builds = 202 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420590 -2214.4598 -2214.4598 -4314.4975 1205.909 -871.70824 -13277.693 -2214.4598 0 1420600 -2214.5004 -2214.5004 -4973.6693 -6476.3112 -7392.451 -1052.2457 -2214.5004 0 1420700 -2214.512 -2214.512 -234.45832 -472.71827 -168.82696 -61.829719 -2214.512 0 1420800 -2214.5124 -2214.5124 -4.1755853 -3.5774076 -2.7492522 -6.2000962 -2214.5124 0 1420900 -2214.5125 -2214.5125 -2.765066 -0.38545993 -8.4568046 0.54706651 -2214.5125 0 1421000 -2214.5125 -2214.5125 -6.975264 -12.546754 -10.55766 2.1786215 -2214.5125 0 1421100 -2214.5125 -2214.5125 -0.35545746 -0.18013403 -1.4037334 0.517495 -2214.5125 0 1421200 -2214.5125 -2214.5125 0.15457221 0.041926708 0.24503571 0.17675422 -2214.5125 0 1421300 -2214.5125 -2214.5125 -0.028073294 -0.41966435 -0.37679175 0.71223622 -2214.5125 0 1421318 -2214.5125 -2214.5125 0.063889054 0.099863331 0.11876056 -0.02695673 -2214.5125 0 Loop time of 2.96444 on 1 procs for 728 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 = -2214.45984869 -2214.51245679 -2214.51245679 Force two-norm initial, final = 13.2227 0.000209017 Force max component initial, final = 12.6348 0.000112977 Final line search alpha, max atom move = 1 0.000112977 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9766 | 1.9766 | 1.9766 | 0.0 | 66.68 Neigh | 0.54415 | 0.54415 | 0.54415 | 0.0 | 18.36 Comm | 0.11281 | 0.11281 | 0.11281 | 0.0 | 3.81 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.03 Other | | 0.3298 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 208 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421318 -2215.417 -2215.417 -5047.2603 1349.4854 -978.81685 -15512.449 -2215.417 0 1421400 -2215.4905 -2215.4905 1444.6716 2600.7174 2396.1072 -662.80999 -2215.4905 0 1421500 -2215.4914 -2215.4914 -6.6570172 -24.637259 18.812919 -14.146712 -2215.4914 0 1421600 -2215.4914 -2215.4914 -2.5514507 7.5995824 -5.3066042 -9.9473302 -2215.4914 0 1421700 -2215.4915 -2215.4915 -0.067787123 1.6697373 -1.2189238 -0.65417483 -2215.4915 0 1421800 -2215.4915 -2215.4915 -0.088869567 0.36009034 0.025975054 -0.65267409 -2215.4915 0 1421900 -2215.4915 -2215.4915 -0.056448315 -0.1554673 -0.3598738 0.34599615 -2215.4915 0 1422000 -2215.4915 -2215.4915 -0.01220652 0.017809234 0.013502642 -0.067931436 -2215.4915 0 1422100 -2215.4915 -2215.4915 -9.6195474e-05 -0.0035510758 0.0056508687 -0.0023883792 -2215.4915 0 1422127 -2215.4915 -2215.4915 -0.00096043438 0.0058480275 -0.0091201147 0.00039078407 -2215.4915 0 Loop time of 3.08928 on 1 procs for 809 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 = -2215.416975 -2215.49145599 -2215.49145599 Force two-norm initial, final = 15.4565 1.03925e-05 Force max component initial, final = 14.7565 8.67274e-06 Final line search alpha, max atom move = 1 8.67274e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0514 | 2.0514 | 2.0514 | 0.0 | 66.40 Neigh | 0.58013 | 0.58013 | 0.58013 | 0.0 | 18.78 Comm | 0.12331 | 0.12331 | 0.12331 | 0.0 | 3.99 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.03 Other | | 0.3333 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 216 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422127 -2216.5326 -2216.5326 -5774.6458 1397.9527 -1140.1066 -17581.783 -2216.5326 0 1422200 -2216.6282 -2216.6282 -553.18243 -1250.4871 -340.04584 -69.014316 -2216.6282 0 1422300 -2216.6297 -2216.6297 -73.901378 -54.298158 -106.10516 -61.300812 -2216.6297 0 1422400 -2216.6297 -2216.6297 -1.4269261 -3.1074902 1.6999103 -2.8731985 -2216.6297 0 1422500 -2216.6297 -2216.6297 0.085380643 1.4623271 3.1765746 -4.3827597 -2216.6297 0 1422600 -2216.6297 -2216.6297 -0.30085273 -0.38187217 0.051192094 -0.57187812 -2216.6297 0 1422603 -2216.6297 -2216.6297 -1.067198 -0.76673915 -1.2873651 -1.1474899 -2216.6297 0 Loop time of 1.72908 on 1 procs for 476 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 = -2216.53259229 -2216.6297213 -2216.6297213 Force two-norm initial, final = 17.5125 0.0017979 Force max component initial, final = 16.7186 0.0012237 Final line search alpha, max atom move = 1 0.0012237 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.168 | 1.168 | 1.168 | 0.0 | 67.55 Neigh | 0.3627 | 0.3627 | 0.3627 | 0.0 | 20.98 Comm | 0.048197 | 0.048197 | 0.048197 | 0.0 | 2.79 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.04 Other | | 0.1494 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59718 ave 59718 max 59718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59718 Ave neighs/atom = 514.81 Neighbor list builds = 218 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422603 -2217.778 -2217.778 -6207.0268 1397.6253 -1171.326 -18847.38 -2217.778 0 1422700 -2217.8921 -2217.8921 -259.76033 -101.06044 -227.28798 -450.93258 -2217.8921 0 1422800 -2217.8931 -2217.8931 -69.54817 -121.00359 -44.602356 -43.038561 -2217.8931 0 1422900 -2217.8931 -2217.8931 -10.041435 -65.897106 25.246007 10.526793 -2217.8931 0 1423000 -2217.8931 -2217.8931 4.1821519 -2.6153419 3.5749358 11.586862 -2217.8931 0 1423100 -2217.8931 -2217.8931 0.43830194 0.38841091 -0.56196543 1.4884604 -2217.8931 0 1423200 -2217.8931 -2217.8931 -0.20862608 -0.12849359 -0.53180175 0.034417111 -2217.8931 0 Loop time of 2.73994 on 1 procs for 597 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.7779834 -2217.89314732 -2217.89314732 Force two-norm initial, final = 18.7819 0.000528814 Force max component initial, final = 17.9144 0.000505278 Final line search alpha, max atom move = 1 0.000505278 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7729 | 1.7729 | 1.7729 | 0.0 | 64.70 Neigh | 0.62476 | 0.62476 | 0.62476 | 0.0 | 22.80 Comm | 0.090171 | 0.090171 | 0.090171 | 0.0 | 3.29 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.03 Other | | 0.2512 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 Neighbor list builds = 232 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423200 -2219.0923 -2219.0923 -6469.4706 1137.7026 -1201.1627 -19344.952 -2219.0923 0 1423300 -2219.2134 -2219.2134 -19.831124 -452.57083 418.16311 -25.085655 -2219.2134 0 1423400 -2219.2148 -2219.2148 0.76550545 -81.729026 -11.328544 95.354087 -2219.2148 0 1423500 -2219.2148 -2219.2148 -6.9897328 32.148019 -24.696895 -28.420323 -2219.2148 0 1423600 -2219.2148 -2219.2148 1.9120424 7.0768064 -2.4213252 1.080646 -2219.2148 0 1423700 -2219.2148 -2219.2148 -1.9733395 -1.4722967 -2.8670139 -1.580708 -2219.2148 0 1423800 -2219.2148 -2219.2148 -0.45569728 1.5925215 -1.5634328 -1.3961805 -2219.2148 0 1423900 -2219.2148 -2219.2148 -0.18783292 -0.2983588 -0.50315974 0.23801979 -2219.2148 0 1423991 -2219.2148 -2219.2148 0.061014218 0.061461464 0.0038932948 0.1176879 -2219.2148 0 Loop time of 3.4692 on 1 procs for 791 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.09231621 -2219.2148187 -2219.2148187 Force two-norm initial, final = 19.2631 0.000145088 Force max component initial, final = 18.379 0.000111818 Final line search alpha, max atom move = 1 0.000111818 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2875 | 2.2875 | 2.2875 | 0.0 | 65.94 Neigh | 0.70021 | 0.70021 | 0.70021 | 0.0 | 20.18 Comm | 0.16426 | 0.16426 | 0.16426 | 0.0 | 4.73 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.03 Other | | 0.3159 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 242 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 : 1423991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423991 -2220.3667 -2220.3667 -6107.3431 855.48985 -989.76791 -18187.751 -2220.3667 0 1424000 -2220.4429 -2220.4429 2223.7442 -2924.6148 9109.0967 486.75067 -2220.4429 0 1424100 -2220.4757 -2220.4757 -41.077723 -28.238725 -53.064871 -41.929573 -2220.4757 0 1424200 -2220.4762 -2220.4762 -11.640132 -3.2630541 -38.361763 6.7044216 -2220.4762 0 1424300 -2220.4762 -2220.4762 4.9173211 -11.305089 27.050461 -0.99340812 -2220.4762 0 1424400 -2220.4762 -2220.4762 8.14379 11.124226 10.213489 3.0936546 -2220.4762 0 1424500 -2220.4762 -2220.4762 -0.24944128 -0.30185046 -0.40198053 -0.044492864 -2220.4762 0 1424533 -2220.4762 -2220.4762 0.40961268 0.75933956 0.18999732 0.27950116 -2220.4762 0 Loop time of 2.48999 on 1 procs for 542 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.36668993 -2220.47622063 -2220.47622063 Force two-norm initial, final = 18.1039 0.000819033 Force max component initial, final = 17.2717 0.000720699 Final line search alpha, max atom move = 1 0.000720699 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6767 | 1.6767 | 1.6767 | 0.0 | 67.34 Neigh | 0.51483 | 0.51483 | 0.51483 | 0.0 | 20.68 Comm | 0.10922 | 0.10922 | 0.10922 | 0.0 | 4.39 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.03 Other | | 0.1883 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59814 ave 59814 max 59814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59814 Ave neighs/atom = 515.638 Neighbor list builds = 192 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424533 -2221.4341 -2221.4341 -4999.4708 362.05762 -657.49671 -14702.973 -2221.4341 0 1424600 -2221.5046 -2221.5046 272.05533 742.20997 186.40168 -112.44564 -2221.5046 0 1424700 -2221.5068 -2221.5068 -20.349005 -12.834064 -15.461987 -32.750965 -2221.5068 0 1424800 -2221.5068 -2221.5068 -20.266464 -25.797105 -16.434129 -18.568157 -2221.5068 0 1424900 -2221.5068 -2221.5068 -10.005847 -19.535557 -1.5980895 -8.8838942 -2221.5068 0 1425000 -2221.5068 -2221.5068 -1.3775618 -2.9100254 -1.4223302 0.19967027 -2221.5068 0 1425100 -2221.5068 -2221.5068 0.27111187 0.76489107 -0.3872226 0.43566714 -2221.5068 0 1425200 -2221.5068 -2221.5068 0.29300458 -0.025627237 0.8801362 0.024504765 -2221.5068 0 1425300 -2221.5068 -2221.5068 -0.0096030842 -0.099624311 -0.061961809 0.13277687 -2221.5068 0 1425367 -2221.5068 -2221.5068 0.0013083446 -0.013932735 0.0036640806 0.014193688 -2221.5068 0 Loop time of 3.49166 on 1 procs for 834 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.43411752 -2221.50680883 -2221.50680883 Force two-norm initial, final = 14.6407 4.10289e-05 Force max component initial, final = 13.9566 1.34742e-05 Final line search alpha, max atom move = 1 1.34742e-05 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5148 | 2.5148 | 2.5148 | 0.0 | 72.02 Neigh | 0.59086 | 0.59086 | 0.59086 | 0.0 | 16.92 Comm | 0.087405 | 0.087405 | 0.087405 | 0.0 | 2.50 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.03 Other | | 0.2972 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59862 ave 59862 max 59862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59862 Ave neighs/atom = 516.052 Neighbor list builds = 222 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425367 -2222.0884 -2222.0884 -3026.8081 -202.60043 -70.876006 -8806.9478 -2222.0884 0 1425400 -2222.1126 -2222.1126 -145.14694 -191.98605 108.35783 -351.81261 -2222.1126 0 1425500 -2222.1149 -2222.1149 -28.888927 -67.941982 -6.098511 -12.626287 -2222.1149 0 1425600 -2222.115 -2222.115 11.896183 -40.666665 42.896758 33.458456 -2222.115 0 1425700 -2222.115 -2222.115 -9.4793642 -2.0486386 6.7624081 -33.151862 -2222.115 0 1425800 -2222.115 -2222.115 2.3840469 1.9655104 2.9851325 2.2014978 -2222.115 0 1425900 -2222.115 -2222.115 -0.70072908 -1.5611894 0.08701268 -0.62801048 -2222.115 0 1425947 -2222.115 -2222.115 0.46628834 0.77777357 0.15352484 0.4675666 -2222.115 0 Loop time of 2.43885 on 1 procs for 580 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 = -2222.08838322 -2222.11502998 -2222.11502998 Force two-norm initial, final = 8.78146 0.000920569 Force max component initial, final = 8.35717 0.000737871 Final line search alpha, max atom move = 1 0.000737871 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4723 | 1.4723 | 1.4723 | 0.0 | 60.37 Neigh | 0.62486 | 0.62486 | 0.62486 | 0.0 | 25.62 Comm | 0.098684 | 0.098684 | 0.098684 | 0.0 | 4.05 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.03 Other | | 0.2422 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59846 ave 59846 max 59846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59846 Ave neighs/atom = 515.914 Neighbor list builds = 259 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425947 -2222.1664 -2222.1664 -305.61935 -866.20612 723.395 -774.04693 -2222.1664 0 1426000 -2222.1683 -2222.1683 8.8066318 50.528787 -50.862603 26.753712 -2222.1683 0 1426100 -2222.1685 -2222.1685 -74.35941 -95.734319 -31.274974 -96.068935 -2222.1685 0 1426200 -2222.1685 -2222.1685 -0.32336597 16.790422 -11.565161 -6.1953588 -2222.1685 0 1426300 -2222.1685 -2222.1685 2.6358659 0.58713166 3.8289831 3.491483 -2222.1685 0 1426379 -2222.1685 -2222.1685 0.012519515 -0.11901373 0.17620179 -0.019629514 -2222.1685 0 Loop time of 1.68566 on 1 procs for 432 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 = -2222.16644824 -2222.1684994 -2222.1684994 Force two-norm initial, final = 1.50643 0.000300623 Force max component initial, final = 0.821815 0.000167164 Final line search alpha, max atom move = 1 0.000167164 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0109 | 1.0109 | 1.0109 | 0.0 | 59.97 Neigh | 0.46964 | 0.46964 | 0.46964 | 0.0 | 27.86 Comm | 0.035371 | 0.035371 | 0.035371 | 0.0 | 2.10 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.03 Other | | 0.1692 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59848 ave 59848 max 59848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59848 Ave neighs/atom = 515.931 Neighbor list builds = 174 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426379 -2221.6546 -2221.6546 2594.8095 -1481.2769 1507.0943 7758.611 -2221.6546 0 1426400 -2221.6718 -2221.6718 288.73068 658.56578 -105.91612 313.54237 -2221.6718 0 1426500 -2221.6738 -2221.6738 -2.2373053 254.79067 -123.66805 -137.83454 -2221.6738 0 1426600 -2221.674 -2221.674 4.6600738 5.5028518 4.0621127 4.4152568 -2221.674 0 1426700 -2221.674 -2221.674 2.344611 1.3893705 2.0701831 3.5742796 -2221.674 0 1426800 -2221.674 -2221.674 0.076474098 1.0507445 -1.0309168 0.20959462 -2221.674 0 1426900 -2221.674 -2221.674 -0.11392114 -0.035317402 0.11786183 -0.42430785 -2221.674 0 1427000 -2221.674 -2221.674 -0.037815459 -0.023982462 0.093470343 -0.18293426 -2221.674 0 1427100 -2221.674 -2221.674 0.018859858 0.038431628 0.034786671 -0.016638726 -2221.674 0 1427200 -2221.674 -2221.674 -6.0509716e-06 -1.6467073e-05 0.0001550632 -0.00015674904 -2221.674 0 1427226 -2221.674 -2221.674 -1.0504956e-06 -1.2284238e-06 -9.3964497e-07 -9.8341794e-07 -2221.674 0 Loop time of 2.97218 on 1 procs for 847 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.65460381 -2221.67401094 -2221.67401094 Force two-norm initial, final = 8.00338 2.32307e-09 Force max component initial, final = 7.36086 1.16575e-09 Final line search alpha, max atom move = 1 1.16575e-09 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2452 | 2.2452 | 2.2452 | 0.0 | 75.54 Neigh | 0.3716 | 0.3716 | 0.3716 | 0.0 | 12.50 Comm | 0.081206 | 0.081206 | 0.081206 | 0.0 | 2.73 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.03 Other | | 0.2731 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59891 ave 59891 max 59891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59891 Ave neighs/atom = 516.302 Neighbor list builds = 201 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 : 1427226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427226 -2220.7092 -2220.7092 4947.294 -1930.0556 2130.147 14641.791 -2220.7092 0 1427300 -2220.7697 -2220.7697 477.09468 500.45358 -429.09008 1359.9205 -2220.7697 0 1427400 -2220.7708 -2220.7708 -22.363428 4.0668647 -54.852728 -16.30442 -2220.7708 0 1427500 -2220.7708 -2220.7708 -1.9302971 -7.251992 0.2503725 1.2107282 -2220.7708 0 1427600 -2220.7708 -2220.7708 1.1301856 -2.0730142 1.8004177 3.6631533 -2220.7708 0 1427700 -2220.7708 -2220.7708 0.10544862 0.19633948 0.41040015 -0.29039376 -2220.7708 0 1427800 -2220.7708 -2220.7708 0.093502432 0.10120588 0.060989157 0.11831225 -2220.7708 0 1427803 -2220.7708 -2220.7708 -0.11299922 -0.092409941 -0.13516387 -0.11142383 -2220.7708 0 Loop time of 2.18636 on 1 procs for 577 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.70916976 -2220.77078454 -2220.77078454 Force two-norm initial, final = 14.8252 0.000264718 Force max component initial, final = 13.8933 0.00012828 Final line search alpha, max atom move = 1 0.00012828 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3868 | 1.3868 | 1.3868 | 0.0 | 63.43 Neigh | 0.55579 | 0.55579 | 0.55579 | 0.0 | 25.42 Comm | 0.097669 | 0.097669 | 0.097669 | 0.0 | 4.47 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.03 Other | | 0.1454 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59843 ave 59843 max 59843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59843 Ave neighs/atom = 515.888 Neighbor list builds = 222 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427803 -2219.5526 -2219.5526 6343.2956 -2222.9868 2393.3466 18859.527 -2219.5526 0 1427900 -2219.648 -2219.648 -11.423036 186.70451 280.57432 -501.54794 -2219.648 0 1428000 -2219.6489 -2219.6489 -41.813369 -10.345154 -53.885313 -61.20964 -2219.6489 0 1428100 -2219.6489 -2219.6489 -0.8485692 -10.785484 2.2240933 6.0156828 -2219.6489 0 1428200 -2219.6489 -2219.6489 -3.0766395 1.0831494 -5.4076221 -4.9054458 -2219.6489 0 1428300 -2219.6489 -2219.6489 0.065791629 0.0030592851 0.15990364 0.034411958 -2219.6489 0 1428400 -2219.6489 -2219.6489 0.00078558919 -0.003231122 0.0019642484 0.0036236411 -2219.6489 0 1428418 -2219.6489 -2219.6489 0.00044628799 0.0044464505 0.00020693785 -0.0033145244 -2219.6489 0 Loop time of 2.40694 on 1 procs for 615 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 = -2219.55257504 -2219.64892793 -2219.64892793 Force two-norm initial, final = 18.9973 5.29182e-06 Force max component initial, final = 17.9004 4.2225e-06 Final line search alpha, max atom move = 1 4.2225e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6048 | 1.6048 | 1.6048 | 0.0 | 66.67 Neigh | 0.55006 | 0.55006 | 0.55006 | 0.0 | 22.85 Comm | 0.11175 | 0.11175 | 0.11175 | 0.0 | 4.64 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.03 Other | | 0.1395 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59831 ave 59831 max 59831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59831 Ave neighs/atom = 515.784 Neighbor list builds = 235 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428418 -2218.3651 -2218.3651 6795.4513 -2221.6039 2363.658 20244.3 -2218.3651 0 1428500 -2218.4725 -2218.4725 -306.14946 -664.96831 -206.26629 -47.213767 -2218.4725 0 1428600 -2218.4734 -2218.4734 -13.475843 -37.895929 -14.773184 12.241584 -2218.4734 0 1428700 -2218.4734 -2218.4734 -4.2498386 -6.484257 -6.2263547 -0.038904093 -2218.4734 0 1428800 -2218.4734 -2218.4734 -3.5359421 -1.5932159 0.23147776 -9.2460882 -2218.4734 0 1428900 -2218.4734 -2218.4734 1.2416712 1.7446559 -0.64058182 2.6209396 -2218.4734 0 1428936 -2218.4734 -2218.4734 -0.25755449 0.23735631 -0.18714137 -0.82287842 -2218.4734 0 Loop time of 2.2709 on 1 procs for 518 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 = -2218.36510044 -2218.47340991 -2218.47340991 Force two-norm initial, final = 20.3396 0.000987995 Force max component initial, final = 19.2218 0.000781271 Final line search alpha, max atom move = 1 0.000781271 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.48 | 1.48 | 1.48 | 0.0 | 65.17 Neigh | 0.55613 | 0.55613 | 0.55613 | 0.0 | 24.49 Comm | 0.090822 | 0.090822 | 0.090822 | 0.0 | 4.00 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.03 Other | | 0.1432 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59859 ave 59859 max 59859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59859 Ave neighs/atom = 516.026 Neighbor list builds = 249 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428936 -2219.2228 -2219.2228 -4049.9329 -749.23607 502.0878 -11902.65 -2219.2228 0 1429000 -2219.2657 -2219.2657 -401.89642 -492.09579 -10.163776 -703.4297 -2219.2657 0 1429100 -2219.2673 -2219.2673 -69.899841 -273.76106 -71.470278 135.53181 -2219.2673 0 1429200 -2219.2673 -2219.2673 -1.4569715 -7.209809 1.0844381 1.7544565 -2219.2673 0 1429300 -2219.2673 -2219.2673 9.6017633 4.1385866 9.5283832 15.13832 -2219.2673 0 1429400 -2219.2673 -2219.2673 0.11766884 0.1729831 1.5944805 -1.4144571 -2219.2673 0 1429500 -2219.2673 -2219.2673 0.31015885 0.13326267 0.019389698 0.77782417 -2219.2673 0 1429600 -2219.2673 -2219.2673 -0.30891665 -0.36979317 -0.049158455 -0.50779831 -2219.2673 0 1429700 -2219.2673 -2219.2673 0.0091308227 0.11281089 -0.099065489 0.013647068 -2219.2673 0 1429800 -2219.2673 -2219.2673 -4.5747342e-05 -0.00017202074 -0.00012863454 0.00016341325 -2219.2673 0 1429900 -2219.2673 -2219.2673 2.561988e-08 -6.1379256e-08 2.447898e-07 -1.065509e-07 -2219.2673 0 1429955 -2219.2673 -2219.2673 -1.6256732e-07 -1.1507554e-07 -1.5483728e-07 -2.1778916e-07 -2219.2673 0 Loop time of 3.46425 on 1 procs for 1019 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 = -2219.22281164 -2219.26727683 -2219.26727683 Force two-norm initial, final = 11.8488 3.85586e-10 Force max component initial, final = 11.306 2.06878e-10 Final line search alpha, max atom move = 1 2.06878e-10 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5053 | 2.5053 | 2.5053 | 0.0 | 72.32 Neigh | 0.48583 | 0.48583 | 0.48583 | 0.0 | 14.02 Comm | 0.14033 | 0.14033 | 0.14033 | 0.0 | 4.05 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.01 Modify | 0.0012426 | 0.0012426 | 0.0012426 | 0.0 | 0.04 Other | | 0.3313 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 206 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429955 -2218.0819 -2218.0819 6230.9241 -2509.1985 2525.9458 18676.025 -2218.0819 0 1430000 -2218.1705 -2218.1705 199.44176 -265.72792 382.87428 481.17891 -2218.1705 0 1430100 -2218.1745 -2218.1745 -52.989738 10.605048 -9.1247992 -160.44946 -2218.1745 0 1430200 -2218.1747 -2218.1747 -17.31368 19.898841 -37.07244 -34.767441 -2218.1747 0 1430300 -2218.1747 -2218.1747 -52.159572 -18.308394 -86.817119 -51.353203 -2218.1747 0 1430400 -2218.1747 -2218.1747 0.64188407 0.9366649 1.0475649 -0.058577619 -2218.1747 0 1430500 -2218.1747 -2218.1747 0.16805263 0.074827905 0.2162875 0.21304249 -2218.1747 0 1430600 -2218.1747 -2218.1747 -0.000342725 -0.0007164843 -0.0016705235 0.0013588328 -2218.1747 0 1430669 -2218.1747 -2218.1747 -1.018315e-06 -3.938656e-05 -2.1012367e-05 5.7343982e-05 -2218.1747 0 Loop time of 1.79255 on 1 procs for 714 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 = -2218.08186275 -2218.17473647 -2218.17473647 Force two-norm initial, final = 18.8589 1.20065e-07 Force max component initial, final = 17.735 5.44519e-08 Final line search alpha, max atom move = 1 5.44519e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1381 | 1.1381 | 1.1381 | 0.0 | 63.49 Neigh | 0.43417 | 0.43417 | 0.43417 | 0.0 | 24.22 Comm | 0.060537 | 0.060537 | 0.060537 | 0.0 | 3.38 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.05 Other | | 0.1587 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 271 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430669 -2217.1089 -2217.1089 5766.2207 -2181.5004 2218.8351 17261.327 -2217.1089 0 1430700 -2217.1795 -2217.1795 648.54176 9.055969 1698.3048 238.2645 -2217.1795 0 1430800 -2217.1862 -2217.1862 158.74769 308.1 342.56325 -174.42017 -2217.1862 0 1430900 -2217.1867 -2217.1867 -25.312591 -1.788114 -31.244338 -42.905321 -2217.1867 0 1431000 -2217.1867 -2217.1867 13.308072 19.25204 16.009109 4.6630668 -2217.1867 0 1431100 -2217.1867 -2217.1867 -0.77731639 -0.69063692 -0.16796625 -1.473346 -2217.1867 0 1431200 -2217.1867 -2217.1867 -0.00468401 0.010291924 -0.0038640281 -0.020479925 -2217.1867 0 1431244 -2217.1867 -2217.1867 0.019912035 0.032363466 0.013219655 0.014152984 -2217.1867 0 Loop time of 1.72738 on 1 procs for 575 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 = -2217.10890927 -2217.18672031 -2217.18672031 Force two-norm initial, final = 17.3793 3.82894e-05 Force max component initial, final = 16.3977 3.07575e-05 Final line search alpha, max atom move = 1 3.07575e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1766 | 1.1766 | 1.1766 | 0.0 | 68.11 Neigh | 0.37413 | 0.37413 | 0.37413 | 0.0 | 21.66 Comm | 0.051282 | 0.051282 | 0.051282 | 0.0 | 2.97 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.04 Other | | 0.1246 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59870 ave 59870 max 59870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59870 Ave neighs/atom = 516.121 Neighbor list builds = 249 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431244 -2216.2898 -2216.2898 4877.2821 -1864.256 1829.143 14666.959 -2216.2898 0 1431300 -2216.3446 -2216.3446 142.78825 35.041733 137.19418 256.12885 -2216.3446 0 1431400 -2216.3467 -2216.3467 -40.893505 40.85381 -106.2592 -57.275125 -2216.3467 0 1431500 -2216.3468 -2216.3468 -36.487259 10.326627 -57.913531 -61.874872 -2216.3468 0 1431600 -2216.3468 -2216.3468 -0.30087936 2.3209975 -0.90509675 -2.3185388 -2216.3468 0 1431700 -2216.3468 -2216.3468 1.3848564 0.50254397 2.0217782 1.630247 -2216.3468 0 1431800 -2216.3468 -2216.3468 0.43214495 -0.064380916 0.40507477 0.95574101 -2216.3468 0 1431900 -2216.3468 -2216.3468 -0.023090655 -0.036381087 0.033234544 -0.066125421 -2216.3468 0 1432000 -2216.3468 -2216.3468 -0.014636534 -0.028334949 -0.0017388903 -0.013835764 -2216.3468 0 1432018 -2216.3468 -2216.3468 -0.00089907408 0.0019612824 0.0046549394 -0.0093134439 -2216.3468 0 Loop time of 2.12587 on 1 procs for 774 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 = -2216.28984895 -2216.34676784 -2216.34676784 Force two-norm initial, final = 14.7645 1.14363e-05 Force max component initial, final = 13.938 8.85039e-06 Final line search alpha, max atom move = 1 8.85039e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4942 | 1.4942 | 1.4942 | 0.0 | 70.29 Neigh | 0.35023 | 0.35023 | 0.35023 | 0.0 | 16.47 Comm | 0.10969 | 0.10969 | 0.10969 | 0.0 | 5.16 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.04 Other | | 0.1707 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 231 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432018 -2215.638 -2215.638 3905.4566 -1477.5217 1432.4402 11761.451 -2215.638 0 1432100 -2215.6743 -2215.6743 -106.31995 -724.786 -51.620968 457.44712 -2215.6743 0 1432200 -2215.6749 -2215.6749 7.7884839 -8.9950519 11.48772 20.872783 -2215.6749 0 1432300 -2215.6749 -2215.6749 2.3148704 10.255873 0.74492831 -4.0561905 -2215.6749 0 1432400 -2215.6749 -2215.6749 11.078769 12.83434 1.1910076 19.21096 -2215.6749 0 1432500 -2215.6749 -2215.6749 -0.60616635 -0.76025678 -0.39479818 -0.66344408 -2215.6749 0 1432600 -2215.6749 -2215.6749 -0.010078634 0.0076904145 -0.015615652 -0.022310664 -2215.6749 0 1432700 -2215.6749 -2215.6749 1.1274079e-05 1.7560759e-05 -4.1073672e-05 5.7335151e-05 -2215.6749 0 1432728 -2215.6749 -2215.6749 -2.1264118e-07 -1.0494193e-07 3.464775e-06 -3.9977566e-06 -2215.6749 0 Loop time of 1.55353 on 1 procs for 710 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 = -2215.63795784 -2215.6748951 -2215.6748951 Force two-norm initial, final = 11.8308 3.16675e-08 Force max component initial, final = 11.1804 7.96852e-09 Final line search alpha, max atom move = 1 7.96852e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0521 | 1.0521 | 1.0521 | 0.0 | 67.72 Neigh | 0.30753 | 0.30753 | 0.30753 | 0.0 | 19.80 Comm | 0.055055 | 0.055055 | 0.055055 | 0.0 | 3.54 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.05 Other | | 0.1379 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59827 ave 59827 max 59827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59827 Ave neighs/atom = 515.75 Neighbor list builds = 262 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432728 -2215.1589 -2215.1589 2836.113 -1185.6207 1030.8924 8663.0674 -2215.1589 0 1432800 -2215.1786 -2215.1786 -555.35634 -273.09129 -562.51829 -830.45943 -2215.1786 0 1432900 -2215.1792 -2215.1792 3.717153 7.1895682 -12.508252 16.470143 -2215.1792 0 1433000 -2215.1792 -2215.1792 -1.9086099 -1.6864357 2.5224971 -6.5618911 -2215.1792 0 1433100 -2215.1792 -2215.1792 0.12954352 1.5174444 2.4431149 -3.5719288 -2215.1792 0 1433162 -2215.1792 -2215.1792 -0.0012580341 0.57115737 0.15915811 -0.73408958 -2215.1792 0 Loop time of 1.20434 on 1 procs for 434 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.1588641 -2215.17923576 -2215.17923576 Force two-norm initial, final = 8.72196 0.000912523 Force max component initial, final = 8.23715 0.000697992 Final line search alpha, max atom move = 1 0.000697992 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8274 | 0.8274 | 0.8274 | 0.0 | 68.70 Neigh | 0.17296 | 0.17296 | 0.17296 | 0.0 | 14.36 Comm | 0.033489 | 0.033489 | 0.033489 | 0.0 | 2.78 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.04 Other | | 0.1699 | | | 14.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8136 ave 8136 max 8136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 Neighbor list builds = 168 Dangerous builds = 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 : 1433162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433162 -2214.8541 -2214.8541 1844.0179 -702.76985 680.56763 5554.2559 -2214.8541 0 1433200 -2214.8621 -2214.8621 -864.86981 -1536.9308 -685.38437 -372.29427 -2214.8621 0 1433300 -2214.8626 -2214.8626 -7.254196 -7.2732921 -12.172054 -2.3172422 -2214.8626 0 1433400 -2214.8626 -2214.8626 1.7360487 5.1128867 -3.5699299 3.6651892 -2214.8626 0 1433500 -2214.8626 -2214.8626 1.895602 3.8346297 -1.0362921 2.8884686 -2214.8626 0 1433536 -2214.8626 -2214.8626 -0.79761939 -0.88465628 -0.7632742 -0.7449277 -2214.8626 0 Loop time of 1.14842 on 1 procs for 374 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 = -2214.85409686 -2214.86261297 -2214.86261297 Force two-norm initial, final = 5.5868 0.00173771 Force max component initial, final = 5.28219 0.000841441 Final line search alpha, max atom move = 1 0.000841441 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77762 | 0.77762 | 0.77762 | 0.0 | 67.71 Neigh | 0.24986 | 0.24986 | 0.24986 | 0.0 | 21.76 Comm | 0.05061 | 0.05061 | 0.05061 | 0.0 | 4.41 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.04 Other | | 0.06976 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59785 ave 59785 max 59785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59785 Ave neighs/atom = 515.388 Neighbor list builds = 158 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433536 -2214.7234 -2214.7234 789.19158 -319.73178 269.23186 2418.0747 -2214.7234 0 1433600 -2214.7252 -2214.7252 71.505657 13.198045 17.593057 183.72587 -2214.7252 0 1433700 -2214.7252 -2214.7252 -10.687339 -27.871055 -60.655432 56.464469 -2214.7252 0 1433800 -2214.7252 -2214.7252 -2.4666668 -2.989452 -3.3541558 -1.0563926 -2214.7252 0 1433900 -2214.7252 -2214.7252 -0.0067843601 0.036773297 -0.013431252 -0.043695126 -2214.7252 0 1433926 -2214.7252 -2214.7252 -0.91527126 -1.5741305 -0.53056817 -0.64111514 -2214.7252 0 Loop time of 1.01742 on 1 procs for 390 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 = -2214.72337653 -2214.72520836 -2214.72520836 Force two-norm initial, final = 2.44038 0.0017234 Force max component initial, final = 2.29992 0.0014973 Final line search alpha, max atom move = 1 0.0014973 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65589 | 0.65589 | 0.65589 | 0.0 | 64.47 Neigh | 0.23882 | 0.23882 | 0.23882 | 0.0 | 23.47 Comm | 0.050638 | 0.050638 | 0.050638 | 0.0 | 4.98 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.05 Other | | 0.07149 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59761 ave 59761 max 59761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59761 Ave neighs/atom = 515.181 Neighbor list builds = 150 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433926 -2214.7664 -2214.7664 -261.36531 80.470848 -90.413135 -774.15365 -2214.7664 0 1434000 -2214.7667 -2214.7667 -16.723586 -8.8720889 -0.76425859 -40.53441 -2214.7667 0 1434100 -2214.7667 -2214.7667 -8.3841537 -41.776755 -11.099839 27.724132 -2214.7667 0 1434200 -2214.7667 -2214.7667 0.32588452 -0.28287202 0.55465125 0.70587434 -2214.7667 0 1434300 -2214.7667 -2214.7667 -0.73784386 -0.3002818 -1.4039878 -0.50926202 -2214.7667 0 1434400 -2214.7667 -2214.7667 0.015032023 0.020283505 0.036819989 -0.012007426 -2214.7667 0 1434428 -2214.7667 -2214.7667 -0.0021259124 -0.0020754746 -0.021264436 0.016962173 -2214.7667 0 Loop time of 1.24276 on 1 procs for 502 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 = -2214.76639452 -2214.76674802 -2214.76674802 Force two-norm initial, final = 0.804509 4.58278e-05 Force max component initial, final = 0.736366 2.02261e-05 Final line search alpha, max atom move = 1 2.02261e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87934 | 0.87934 | 0.87934 | 0.0 | 70.76 Neigh | 0.19794 | 0.19794 | 0.19794 | 0.0 | 15.93 Comm | 0.04135 | 0.04135 | 0.04135 | 0.0 | 3.33 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.05 Other | | 0.1234 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 Neighbor list builds = 156 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434428 -2214.983 -2214.983 -1226.9032 499.87692 -460.18601 -3720.4006 -2214.983 0 1434500 -2214.9869 -2214.9869 251.28377 557.38776 243.51834 -47.054778 -2214.9869 0 1434600 -2214.987 -2214.987 3.2577935 9.9425629 10.551473 -10.720655 -2214.987 0 1434700 -2214.987 -2214.987 -20.120953 -31.632501 3.5236557 -32.254013 -2214.987 0 1434800 -2214.987 -2214.987 -0.066947343 -0.74669641 0.11042784 0.43542654 -2214.987 0 1434900 -2214.987 -2214.987 0.48104285 0.24425454 0.60168256 0.59719146 -2214.987 0 1435000 -2214.987 -2214.987 -0.025059397 -0.07216311 0.05237553 -0.055390612 -2214.987 0 1435100 -2214.987 -2214.987 -0.027702569 0.01326335 0.028774432 -0.12514549 -2214.987 0 1435200 -2214.987 -2214.987 0.0010085227 0.00024374166 0.0024867255 0.00029510084 -2214.987 0 1435267 -2214.987 -2214.987 1.0058868e-06 4.6651586e-06 2.0284194e-09 -1.6495268e-06 -2214.987 0 Loop time of 1.85805 on 1 procs for 839 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 = -2214.9829723 -2214.98701311 -2214.98701311 Force two-norm initial, final = 3.74519 4.71642e-09 Force max component initial, final = 3.53874 4.43693e-09 Final line search alpha, max atom move = 1 4.43693e-09 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3526 | 1.3526 | 1.3526 | 0.0 | 72.79 Neigh | 0.27989 | 0.27989 | 0.27989 | 0.0 | 15.06 Comm | 0.066725 | 0.066725 | 0.066725 | 0.0 | 3.59 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.06 Other | | 0.1576 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59718 ave 59718 max 59718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59718 Ave neighs/atom = 514.81 Neighbor list builds = 194 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435267 -2215.3734 -2215.3734 -2143.1715 937.12058 -767.12936 -6599.5056 -2215.3734 0 1435300 -2215.3851 -2215.3851 -248.37648 -721.20903 -143.19579 119.27539 -2215.3851 0 1435400 -2215.386 -2215.386 -55.112298 -60.172208 -99.104467 -6.0602205 -2215.386 0 1435500 -2215.386 -2215.386 1.0324128 7.8574152 -6.5628991 1.8027224 -2215.386 0 1435600 -2215.386 -2215.386 -0.0535412 -0.54186563 -0.85172811 1.2329701 -2215.386 0 1435700 -2215.386 -2215.386 -0.44201496 0.058923696 1.6465889 -3.0315575 -2215.386 0 1435800 -2215.386 -2215.386 -0.025293614 0.01857507 -0.065830256 -0.028625657 -2215.386 0 1435900 -2215.386 -2215.386 -0.0015509041 0.0009318777 -0.0041153377 -0.0014692522 -2215.386 0 1436000 -2215.386 -2215.386 -0.0002656096 -0.0006409657 -0.00015089902 -4.9640911e-06 -2215.386 0 1436100 -2215.386 -2215.386 -7.9332905e-07 -1.2204282e-06 2.681538e-07 -1.4277128e-06 -2215.386 0 1436144 -2215.386 -2215.386 8.5329512e-09 -6.7615899e-09 -6.7114237e-08 9.9474681e-08 -2215.386 0 Loop time of 1.8236 on 1 procs for 877 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 = -2215.37335604 -2215.38600124 -2215.38600124 Force two-norm initial, final = 6.63951 1.41244e-10 Force max component initial, final = 6.27672 9.461e-11 Final line search alpha, max atom move = 1 9.461e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3708 | 1.3708 | 1.3708 | 0.0 | 75.17 Neigh | 0.20432 | 0.20432 | 0.20432 | 0.0 | 11.20 Comm | 0.092057 | 0.092057 | 0.092057 | 0.0 | 5.05 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.05 Other | | 0.1553 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 172 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436144 -2215.9372 -2215.9372 -3038.3272 1169.5326 -1066.5361 -9217.9781 -2215.9372 0 1436200 -2215.962 -2215.962 267.20666 450.30107 578.47172 -227.15281 -2215.962 0 1436300 -2215.9628 -2215.9628 18.185126 -10.708826 52.357814 12.90639 -2215.9628 0 1436400 -2215.9628 -2215.9628 -9.9434056 -19.462408 -76.909257 66.541448 -2215.9628 0 1436500 -2215.9628 -2215.9628 0.41559424 0.21585498 0.046714711 0.98421302 -2215.9628 0 1436600 -2215.9628 -2215.9628 -0.44071777 -1.4051387 0.20538073 -0.12239538 -2215.9628 0 1436700 -2215.9628 -2215.9628 -0.25334453 -0.31158245 -0.37103289 -0.077418253 -2215.9628 0 1436800 -2215.9628 -2215.9628 -0.22710924 -0.075063993 -0.25377112 -0.3524926 -2215.9628 0 1436900 -2215.9628 -2215.9628 -0.0022740393 0.014574391 0.0015459977 -0.022942507 -2215.9628 0 1437000 -2215.9628 -2215.9628 -0.0014692604 -0.00080177785 -0.0016429993 -0.0019630041 -2215.9628 0 1437100 -2215.9628 -2215.9628 -3.0294107e-05 3.9540991e-06 -6.6281227e-05 -2.8555194e-05 -2215.9628 0 1437177 -2215.9628 -2215.9628 7.6416974e-08 -6.0565651e-08 3.1297326e-07 -2.3156686e-08 -2215.9628 0 Loop time of 3.14175 on 1 procs for 1033 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 = -2215.93718664 -2215.96277467 -2215.96277467 Force two-norm initial, final = 9.2662 1.1899e-09 Force max component initial, final = 8.76577 2.97561e-10 Final line search alpha, max atom move = 1 2.97561e-10 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3929 | 2.3929 | 2.3929 | 0.0 | 76.17 Neigh | 0.30021 | 0.30021 | 0.30021 | 0.0 | 9.56 Comm | 0.20529 | 0.20529 | 0.20529 | 0.0 | 6.53 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.04 Other | | 0.242 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 184 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437177 -2216.6708 -2216.6708 -3929.5679 1424.3778 -1435.5624 -11777.519 -2216.6708 0 1437200 -2216.7084 -2216.7084 -345.36343 776.94879 -1349.6366 -463.40248 -2216.7084 0 1437300 -2216.713 -2216.713 13.885708 10.259948 44.502945 -13.105769 -2216.713 0 1437400 -2216.7131 -2216.7131 8.9647917 5.3186757 -1.6420657 23.217765 -2216.7131 0 1437500 -2216.7131 -2216.7131 -0.94331239 4.6579169 -4.5026303 -2.9852238 -2216.7131 0 1437600 -2216.7131 -2216.7131 -4.8090492 -4.4071615 -12.417763 2.3977773 -2216.7131 0 1437700 -2216.7131 -2216.7131 -0.18191303 0.090482271 -2.1274264 1.491205 -2216.7131 0 1437800 -2216.7131 -2216.7131 0.0078153894 -0.048417457 0.0088939876 0.062969637 -2216.7131 0 1437900 -2216.7131 -2216.7131 -8.4091625e-06 -0.00060457235 -0.00052533623 0.0011046811 -2216.7131 0 1438000 -2216.7131 -2216.7131 -4.3067114e-07 -5.0579574e-07 -4.2957782e-07 -3.5663985e-07 -2216.7131 0 1438060 -2216.7131 -2216.7131 -5.0469271e-08 -6.9777624e-08 -2.0564164e-08 -6.1066024e-08 -2216.7131 0 Loop time of 2.41215 on 1 procs for 883 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 = -2216.67076824 -2216.71308683 -2216.71308683 Force two-norm initial, final = 11.8373 1.26912e-10 Force max component initial, final = 11.1973 6.63185e-11 Final line search alpha, max atom move = 1 6.63185e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7202 | 1.7202 | 1.7202 | 0.0 | 71.31 Neigh | 0.38416 | 0.38416 | 0.38416 | 0.0 | 15.93 Comm | 0.080708 | 0.080708 | 0.080708 | 0.0 | 3.35 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.04 Other | | 0.2258 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59751 ave 59751 max 59751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59751 Ave neighs/atom = 515.095 Neighbor list builds = 204 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 : 1438060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438060 -2217.5639 -2217.5639 -4571.1049 1827.9054 -1648.8448 -13892.375 -2217.5639 0 1438100 -2217.6201 -2217.6201 231.83217 -104.6377 276.95115 523.18305 -2217.6201 0 1438200 -2217.6242 -2217.6242 163.97106 38.068419 190.68851 263.15625 -2217.6242 0 1438300 -2217.6243 -2217.6243 -156.61356 -138.33261 -208.01127 -123.49681 -2217.6243 0 1438400 -2217.6243 -2217.6243 6.5737567 21.729636 23.749928 -25.758294 -2217.6243 0 1438500 -2217.6244 -2217.6244 0.11981573 0.17960381 0.18587104 -0.0060276741 -2217.6244 0 1438566 -2217.6244 -2217.6244 0.37742242 -0.32313727 1.2965348 0.15886976 -2217.6244 0 Loop time of 1.84858 on 1 procs for 506 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 = -2217.56386007 -2217.62435243 -2217.62435243 Force two-norm initial, final = 13.983 0.00130669 Force max component initial, final = 13.2043 0.00123196 Final line search alpha, max atom move = 1 0.00123196 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2216 | 1.2216 | 1.2216 | 0.0 | 66.09 Neigh | 0.37805 | 0.37805 | 0.37805 | 0.0 | 20.45 Comm | 0.081132 | 0.081132 | 0.081132 | 0.0 | 4.39 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.03 Other | | 0.167 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59766 ave 59766 max 59766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59766 Ave neighs/atom = 515.224 Neighbor list builds = 222 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438566 -2218.5904 -2218.5904 -5221.316 1985.6906 -1971.8549 -15677.784 -2218.5904 0 1438600 -2218.661 -2218.661 -228.63232 73.055346 -169.59993 -589.35238 -2218.661 0 1438700 -2218.6678 -2218.6678 -62.77064 203.13188 -29.11321 -362.33059 -2218.6678 0 1438800 -2218.6679 -2218.6679 -20.019798 -13.187671 -26.212917 -20.658807 -2218.6679 0 1438900 -2218.6679 -2218.6679 -21.439371 -12.934948 -31.315619 -20.067545 -2218.6679 0 1439000 -2218.6679 -2218.6679 -7.861004 -6.2363938 -11.0798 -6.2668182 -2218.6679 0 1439100 -2218.6679 -2218.6679 -0.9820328 -2.3312618 -0.22478364 -0.39005293 -2218.6679 0 1439200 -2218.6679 -2218.6679 0.049135387 -0.22340437 0.38051797 -0.0097074444 -2218.6679 0 1439300 -2218.6679 -2218.6679 -0.0027552797 -0.13611653 0.19338816 -0.065537471 -2218.6679 0 1439400 -2218.6679 -2218.6679 2.2925529e-05 0.001203658 0.0028722084 -0.0040070898 -2218.6679 0 1439456 -2218.6679 -2218.6679 -2.5453478e-05 -0.00040083725 0.00010568977 0.00021878705 -2218.6679 0 Loop time of 3.19537 on 1 procs for 890 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.59036881 -2218.66792846 -2218.66792846 Force two-norm initial, final = 15.7784 4.47545e-07 Force max component initial, final = 14.8964 3.80685e-07 Final line search alpha, max atom move = 1 3.80685e-07 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4462 | 2.4462 | 2.4462 | 0.0 | 76.55 Neigh | 0.39372 | 0.39372 | 0.39372 | 0.0 | 12.32 Comm | 0.086728 | 0.086728 | 0.086728 | 0.0 | 2.71 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.03 Other | | 0.2675 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 194 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439456 -2219.6983 -2219.6983 -5497.8895 2145.5529 -2270.7055 -16368.516 -2219.6983 0 1439500 -2219.7809 -2219.7809 -254.87638 -1330.5638 -332.96251 898.89716 -2219.7809 0 1439600 -2219.7853 -2219.7853 -5.2243416 71.999743 -49.661423 -38.011345 -2219.7853 0 1439700 -2219.7854 -2219.7854 -10.319806 -7.2664348 -0.841376 -22.851608 -2219.7854 0 1439800 -2219.7854 -2219.7854 -9.5194955 -2.3386118 -15.553564 -10.666311 -2219.7854 0 1439900 -2219.7854 -2219.7854 -1.0605291 0.16681617 -0.046960891 -3.3014427 -2219.7854 0 1440000 -2219.7854 -2219.7854 0.5775049 0.25392138 0.68294314 0.79565018 -2219.7854 0 1440100 -2219.7854 -2219.7854 0.45175368 0.50584439 0.19603046 0.65338619 -2219.7854 0 1440200 -2219.7854 -2219.7854 -0.10714648 -0.0022625386 -0.18327656 -0.13590035 -2219.7854 0 1440300 -2219.7854 -2219.7854 -0.0038038569 -0.0049722591 -0.0026183215 -0.0038209902 -2219.7854 0 1440328 -2219.7854 -2219.7854 2.3390656e-05 -1.261549e-05 1.149119e-05 7.129627e-05 -2219.7854 0 Loop time of 2.46529 on 1 procs for 872 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 = -2219.69834011 -2219.78538833 -2219.78538833 Force two-norm initial, final = 16.521 2.83446e-07 Force max component initial, final = 15.547 7.22984e-08 Final line search alpha, max atom move = 1 7.22984e-08 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6243 | 1.6243 | 1.6243 | 0.0 | 65.89 Neigh | 0.55728 | 0.55728 | 0.55728 | 0.0 | 22.60 Comm | 0.081365 | 0.081365 | 0.081365 | 0.0 | 3.30 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.04 Other | | 0.2011 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 286 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440328 -2220.7935 -2220.7935 -5380.6062 2171.3114 -2425.9123 -15887.218 -2220.7935 0 1440400 -2220.874 -2220.874 -6.5733125 81.557159 -366.75847 265.48137 -2220.874 0 1440500 -2220.8754 -2220.8754 -59.812391 -137.11684 -144.62395 102.30362 -2220.8754 0 1440600 -2220.8754 -2220.8754 -11.246333 16.271906 -48.11869 -1.8922129 -2220.8754 0 1440700 -2220.8755 -2220.8755 12.818932 -9.0416308 26.005962 21.492464 -2220.8755 0 1440800 -2220.8755 -2220.8755 -3.9279306 -7.4496387 -1.6859579 -2.6481951 -2220.8755 0 1440900 -2220.8755 -2220.8755 -0.43229365 1.1856893 -0.66268789 -1.8198823 -2220.8755 0 1441000 -2220.8755 -2220.8755 -1.2691336 -1.126609 0.48273737 -3.1635292 -2220.8755 0 1441100 -2220.8755 -2220.8755 0.59908464 0.60517416 0.82600654 0.36607323 -2220.8755 0 1441115 -2220.8755 -2220.8755 -0.0094083529 0.037791971 0.113995 -0.18001203 -2220.8755 0 Loop time of 1.94144 on 1 procs for 787 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 = -2220.79346765 -2220.87545766 -2220.87545766 Force two-norm initial, final = 16.0731 0.00023952 Force max component initial, final = 15.0842 0.000170924 Final line search alpha, max atom move = 1 0.000170924 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2849 | 1.2849 | 1.2849 | 0.0 | 66.18 Neigh | 0.38114 | 0.38114 | 0.38114 | 0.0 | 19.63 Comm | 0.059253 | 0.059253 | 0.059253 | 0.0 | 3.05 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.04 Other | | 0.2151 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 238 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 : 1441115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441115 -2221.7257 -2221.7257 -4456.3953 2142.432 -2392.3896 -13119.228 -2221.7257 0 1441200 -2221.7815 -2221.7815 -1648.8707 -2488.3396 -2101.8211 -356.45147 -2221.7815 0 1441300 -2221.7828 -2221.7828 40.489105 94.954486 3.4319833 23.080845 -2221.7828 0 1441400 -2221.7829 -2221.7829 -2.7101675 -13.228762 7.3001247 -2.2018649 -2221.7829 0 1441500 -2221.7829 -2221.7829 3.048541 49.682547 -51.033122 10.496198 -2221.7829 0 1441600 -2221.7829 -2221.7829 -1.1193987 -0.73322452 -0.3233831 -2.3015886 -2221.7829 0 1441700 -2221.7829 -2221.7829 0.45717483 1.0088206 0.011898155 0.35080574 -2221.7829 0 1441800 -2221.7829 -2221.7829 -0.052702847 0.14471819 -0.098668662 -0.20415807 -2221.7829 0 1441900 -2221.7829 -2221.7829 0.0088433581 0.0083542982 0.015436929 0.0027388473 -2221.7829 0 1442000 -2221.7829 -2221.7829 -0.00078190475 -0.003564566 -0.0001771195 0.0013959712 -2221.7829 0 1442060 -2221.7829 -2221.7829 3.6162004e-05 -0.00015641225 0.00015840989 0.00010648837 -2221.7829 0 Loop time of 2.60506 on 1 procs for 945 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 = -2221.72571033 -2221.78286385 -2221.78286385 Force two-norm initial, final = 13.3952 2.5808e-07 Force max component initial, final = 12.4517 1.50321e-07 Final line search alpha, max atom move = 1 1.50321e-07 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9347 | 1.9347 | 1.9347 | 0.0 | 74.27 Neigh | 0.31035 | 0.31035 | 0.31035 | 0.0 | 11.91 Comm | 0.092281 | 0.092281 | 0.092281 | 0.0 | 3.54 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.04 Other | | 0.2665 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 224 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442060 -2222.2974 -2222.2974 -2688.626 1987.7028 -2106.5445 -7947.0363 -2222.2974 0 1442100 -2222.318 -2222.318 595.31479 1252.3716 567.42395 -33.851157 -2222.318 0 1442200 -2222.319 -2222.319 24.428199 -49.612061 103.68029 19.216369 -2222.319 0 1442300 -2222.3191 -2222.3191 19.434181 38.017723 -21.212922 41.497742 -2222.3191 0 1442400 -2222.3191 -2222.3191 -5.4623146 -7.1958761 13.032247 -22.223315 -2222.3191 0 1442500 -2222.3191 -2222.3191 0.38222904 -1.1649037 0.2808399 2.0307509 -2222.3191 0 1442600 -2222.3191 -2222.3191 -0.013204273 0.043110559 -0.041245076 -0.041478302 -2222.3191 0 1442632 -2222.3191 -2222.3191 0.0074275761 0.002101507 0.023990937 -0.0038097158 -2222.3191 0 Loop time of 1.74772 on 1 procs for 572 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 = -2222.29742888 -2222.31910089 -2222.31910089 Force two-norm initial, final = 8.38077 2.31852e-05 Force max component initial, final = 7.5405 2.2762e-05 Final line search alpha, max atom move = 1 2.2762e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0652 | 1.0652 | 1.0652 | 0.0 | 60.95 Neigh | 0.41593 | 0.41593 | 0.41593 | 0.0 | 23.80 Comm | 0.12528 | 0.12528 | 0.12528 | 0.0 | 7.17 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.03 Other | | 0.1406 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 207 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 : 1442632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442632 -2222.3238 -2222.3238 -10.549855 1623.8386 -1471.7676 -183.72062 -2222.3238 0 1442700 -2222.3257 -2222.3257 56.491899 54.616834 64.495481 50.363384 -2222.3257 0 1442800 -2222.3258 -2222.3258 -44.262938 -126.2217 5.4935495 -12.060663 -2222.3258 0 1442900 -2222.3258 -2222.3258 -1.1630014 -3.8721117 -0.73666248 1.1197699 -2222.3258 0 1443000 -2222.3258 -2222.3258 0.66824487 0.036283986 2.2365467 -0.26809603 -2222.3258 0 1443100 -2222.3258 -2222.3258 -0.13316344 -0.071277668 -0.56766618 0.23945352 -2222.3258 0 1443200 -2222.3258 -2222.3258 -0.12226353 -0.17677409 -0.09327485 -0.096741644 -2222.3258 0 1443203 -2222.3258 -2222.3258 0.14414912 0.16562407 -0.016049475 0.28287275 -2222.3258 0 Loop time of 1.91822 on 1 procs for 571 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 = -2222.323835 -2222.32579458 -2222.32579458 Force two-norm initial, final = 2.21123 0.000326823 Force max component initial, final = 1.54052 0.000268359 Final line search alpha, max atom move = 1 0.000268359 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3538 | 1.3538 | 1.3538 | 0.0 | 70.57 Neigh | 0.40515 | 0.40515 | 0.40515 | 0.0 | 21.12 Comm | 0.054063 | 0.054063 | 0.054063 | 0.0 | 2.82 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.03 Other | | 0.1045 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 216 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443203 -2221.7399 -2221.7399 3080.6314 1123.2389 -620.30287 8738.9583 -2221.7399 0 1443300 -2221.7637 -2221.7637 73.726751 164.64393 -30.203372 86.739692 -2221.7637 0 1443400 -2221.7639 -2221.7639 21.503567 37.307035 2.023154 25.180511 -2221.7639 0 1443500 -2221.7639 -2221.7639 -0.001675648 2.5345625 -4.7744263 2.2348368 -2221.7639 0 1443600 -2221.7639 -2221.7639 0.35369097 0.93628441 -0.44413663 0.56892513 -2221.7639 0 1443700 -2221.7639 -2221.7639 -1.7082421 -1.299813 -2.5780586 -1.2468547 -2221.7639 0 1443800 -2221.7639 -2221.7639 0.17702592 0.19871881 0.10264818 0.22971079 -2221.7639 0 1443869 -2221.7639 -2221.7639 -0.028150912 -0.038586052 0.028034176 -0.073900859 -2221.7639 0 Loop time of 2.00191 on 1 procs for 666 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 = -2221.73993774 -2221.76393264 -2221.76393264 Force two-norm initial, final = 8.80569 8.48593e-05 Force max component initial, final = 8.29054 7.01059e-05 Final line search alpha, max atom move = 1 7.01059e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3835 | 1.3835 | 1.3835 | 0.0 | 69.11 Neigh | 0.38716 | 0.38716 | 0.38716 | 0.0 | 19.34 Comm | 0.088325 | 0.088325 | 0.088325 | 0.0 | 4.41 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.04 Other | | 0.1421 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 200 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443869 -2220.6636 -2220.6636 5738.942 361.29135 179.4258 16676.109 -2220.6636 0 1443900 -2220.7356 -2220.7356 -93.13734 -270.21776 9.939412 -19.133669 -2220.7356 0 1444000 -2220.7417 -2220.7417 -28.14968 96.559662 -124.41066 -56.598039 -2220.7417 0 1444100 -2220.7417 -2220.7417 -36.03774 -43.890064 -24.825112 -39.398045 -2220.7417 0 1444200 -2220.7417 -2220.7417 7.8796961 17.453919 17.241245 -11.056076 -2220.7417 0 1444300 -2220.7417 -2220.7417 3.207662 3.6006528 6.2200194 -0.19768621 -2220.7417 0 1444400 -2220.7417 -2220.7417 -3.0244822 -4.1177291 -4.2131216 -0.74259602 -2220.7417 0 1444500 -2220.7417 -2220.7417 -0.0094064137 -0.24141437 0.50539321 -0.29219809 -2220.7417 0 1444600 -2220.7417 -2220.7417 -0.21539264 -0.17214939 -0.25373938 -0.22028917 -2220.7417 0 1444663 -2220.7417 -2220.7417 0.0074065224 -0.01401922 0.020524524 0.015714263 -2220.7417 0 Loop time of 2.13939 on 1 procs for 794 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 = -2220.66355651 -2220.74174843 -2220.74174843 Force two-norm initial, final = 16.5931 2.86239e-05 Force max component initial, final = 15.8232 1.94806e-05 Final line search alpha, max atom move = 1 1.94806e-05 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5219 | 1.5219 | 1.5219 | 0.0 | 71.14 Neigh | 0.40605 | 0.40605 | 0.40605 | 0.0 | 18.98 Comm | 0.060814 | 0.060814 | 0.060814 | 0.0 | 2.84 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.04 Other | | 0.1496 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59788 ave 59788 max 59788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59788 Ave neighs/atom = 515.414 Neighbor list builds = 283 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444663 -2219.3188 -2219.3188 7474.231 -293.26208 758.91927 21957.036 -2219.3188 0 1444700 -2219.4415 -2219.4415 -163.66353 319.33683 -1272.5055 462.17804 -2219.4415 0 1444800 -2219.4477 -2219.4477 -83.978847 -271.74758 46.139148 -26.328111 -2219.4477 0 1444900 -2219.4478 -2219.4478 26.526432 32.883514 45.230797 1.4649854 -2219.4478 0 1445000 -2219.4478 -2219.4478 23.351949 14.404088 48.291878 7.3598813 -2219.4478 0 1445100 -2219.4478 -2219.4478 0.84647862 -1.0595474 -0.41129411 4.0102773 -2219.4478 0 1445200 -2219.4478 -2219.4478 0.088560764 0.7773389 -0.029556601 -0.4821 -2219.4478 0 1445238 -2219.4478 -2219.4478 0.028915657 0.090496742 -0.044865175 0.041115402 -2219.4478 0 Loop time of 1.63393 on 1 procs for 575 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 = -2219.31882172 -2219.44777713 -2219.44777713 Force two-norm initial, final = 21.8362 0.00011121 Force max component initial, final = 20.8407 8.5943e-05 Final line search alpha, max atom move = 1 8.5943e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97789 | 0.97789 | 0.97789 | 0.0 | 59.85 Neigh | 0.46391 | 0.46391 | 0.46391 | 0.0 | 28.39 Comm | 0.058459 | 0.058459 | 0.058459 | 0.0 | 3.58 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.04 Other | | 0.1329 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 243 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445238 -2217.9115 -2217.9115 8054.7846 -1039.139 1055.5373 24147.955 -2217.9115 0 1445300 -2218.0591 -2218.0591 -46.152675 -147.08228 158.59785 -149.9736 -2218.0591 0 1445400 -2218.0629 -2218.0629 -35.523347 -2.0455996 -67.415026 -37.109415 -2218.0629 0 1445500 -2218.063 -2218.063 -140.37781 -118.1897 -74.189708 -228.75403 -2218.063 0 1445600 -2218.063 -2218.063 -0.29291673 0.84669581 -0.98254309 -0.74290291 -2218.063 0 1445700 -2218.063 -2218.063 0.015639733 -0.32537222 -0.022402082 0.3946935 -2218.063 0 1445800 -2218.063 -2218.063 -0.35174462 -0.23216234 -0.38315533 -0.43991619 -2218.063 0 1445900 -2218.063 -2218.063 -0.027382032 -0.12276053 -0.0037152064 0.044329637 -2218.063 0 1446000 -2218.063 -2218.063 -0.042249556 -0.064298379 -0.050656559 -0.011793731 -2218.063 0 1446060 -2218.063 -2218.063 -0.002476033 0.0094939969 -0.044527988 0.027605892 -2218.063 0 Loop time of 3.3048 on 1 procs for 822 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 = -2217.91152656 -2218.06299183 -2218.06299183 Force two-norm initial, final = 24.0307 5.0856e-05 Force max component initial, final = 22.93 4.22995e-05 Final line search alpha, max atom move = 1 4.22995e-05 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.292 | 2.292 | 2.292 | 0.0 | 69.35 Neigh | 0.6219 | 0.6219 | 0.6219 | 0.0 | 18.82 Comm | 0.083027 | 0.083027 | 0.083027 | 0.0 | 2.51 Output | 0.0083501 | 0.0083501 | 0.0083501 | 0.0 | 0.25 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.03 Other | | 0.2985 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59795 ave 59795 max 59795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59795 Ave neighs/atom = 515.474 Neighbor list builds = 239 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 : 1446060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446060 -2216.5704 -2216.5704 7978.7732 -1380.8032 1166.0688 24151.054 -2216.5704 0 1446100 -2216.7108 -2216.7108 -430.81835 -709.03895 -207.17415 -376.24194 -2216.7108 0 1446200 -2216.7177 -2216.7177 -27.066809 29.656668 -106.7165 -4.1405943 -2216.7177 0 1446300 -2216.718 -2216.718 10.748279 -10.134702 -19.800955 62.180494 -2216.718 0 1446400 -2216.718 -2216.718 4.4332538 -12.614103 15.190078 10.723786 -2216.718 0 1446500 -2216.718 -2216.718 -9.2416207 0.58767556 -10.901913 -17.410625 -2216.718 0 1446600 -2216.718 -2216.718 -0.17452238 -0.76733461 0.26616504 -0.022397566 -2216.718 0 1446700 -2216.718 -2216.718 -0.0090039084 0.11933212 -0.10729206 -0.039051788 -2216.718 0 1446800 -2216.718 -2216.718 0.00023987039 0.0057584114 -0.0083745229 0.0033357227 -2216.718 0 1446881 -2216.718 -2216.718 -3.1401823e-05 -0.00023581038 0.00010721788 3.4387032e-05 -2216.718 0 Loop time of 1.50706 on 1 procs for 821 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 = -2216.57036687 -2216.71804078 -2216.71804078 Force two-norm initial, final = 24.0285 2.49672e-07 Force max component initial, final = 22.9438 2.24154e-07 Final line search alpha, max atom move = 1 2.24154e-07 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1307 | 1.1307 | 1.1307 | 0.0 | 75.03 Neigh | 0.19261 | 0.19261 | 0.19261 | 0.0 | 12.78 Comm | 0.055383 | 0.055383 | 0.055383 | 0.0 | 3.67 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.06 Other | | 0.1273 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 185 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 : 1446881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446881 -2215.3649 -2215.3649 7239.4551 -1665.4396 1092.4016 22291.403 -2215.3649 0 1446900 -2215.4761 -2215.4761 3943.9446 5907.9106 4794.549 1129.3743 -2215.4761 0 1447000 -2215.4904 -2215.4904 -102.61909 -250.28371 20.730231 -78.303798 -2215.4904 0 1447100 -2215.4909 -2215.4909 21.696496 53.619416 19.830395 -8.3603246 -2215.4909 0 1447200 -2215.4909 -2215.4909 6.7852374 -3.0370304 16.808188 6.584555 -2215.4909 0 1447300 -2215.4909 -2215.4909 -2.6325741 -2.7027878 0.39673152 -5.5916659 -2215.4909 0 1447372 -2215.4909 -2215.4909 -0.17088553 -0.094267901 -0.24929978 -0.16908889 -2215.4909 0 Loop time of 1.40938 on 1 procs for 491 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2215.36493239 -2215.49094407 -2215.49094407 Force two-norm initial, final = 22.1997 0.000336852 Force max component initial, final = 21.1873 0.000237047 Final line search alpha, max atom move = 1 0.000237047 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94135 | 0.94135 | 0.94135 | 0.0 | 66.79 Neigh | 0.28635 | 0.28635 | 0.28635 | 0.0 | 20.32 Comm | 0.054971 | 0.054971 | 0.054971 | 0.0 | 3.90 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.04 Other | | 0.126 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59799 ave 59799 max 59799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59799 Ave neighs/atom = 515.509 Neighbor list builds = 186 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447372 -2214.3232 -2214.3232 6451.6249 -1564.8318 1034.909 19884.797 -2214.3232 0 1447400 -2214.4133 -2214.4133 -553.54778 -467.75728 -605.87414 -587.01192 -2214.4133 0 1447500 -2214.4221 -2214.4221 -1.682504 61.176392 -103.85301 37.629109 -2214.4221 0 1447600 -2214.4222 -2214.4222 16.98226 77.67394 98.360504 -125.08766 -2214.4222 0 1447700 -2214.4222 -2214.4222 0.64780207 -30.045916 24.021856 7.967467 -2214.4222 0 1447800 -2214.4222 -2214.4222 -17.032696 -5.7495188 -18.821469 -26.527101 -2214.4222 0 1447900 -2214.4222 -2214.4222 6.0100292 6.304975 3.9325269 7.7925857 -2214.4222 0 1448000 -2214.4222 -2214.4222 0.0015606064 0.0063503901 -0.0021743444 0.00050577344 -2214.4222 0 1448100 -2214.4222 -2214.4222 2.2837643e-06 0.00012779089 -0.00012298232 2.042723e-06 -2214.4222 0 1448142 -2214.4222 -2214.4222 -7.6060931e-06 -1.5877646e-06 -6.554389e-06 -1.4676126e-05 -2214.4222 0 Loop time of 2.13518 on 1 procs for 770 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 = -2214.32316224 -2214.4221908 -2214.4221908 Force two-norm initial, final = 19.7878 1.55931e-08 Force max component initial, final = 18.9085 1.39553e-08 Final line search alpha, max atom move = 1 1.39553e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4164 | 1.4164 | 1.4164 | 0.0 | 66.34 Neigh | 0.45534 | 0.45534 | 0.45534 | 0.0 | 21.33 Comm | 0.084267 | 0.084267 | 0.084267 | 0.0 | 3.95 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.04 Other | | 0.178 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 Neighbor list builds = 270 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448142 -2213.4555 -2213.4555 5386.5492 -1475.6124 890.26422 16744.996 -2213.4555 0 1448200 -2213.5238 -2213.5238 1064.4429 298.48514 1834.8619 1059.9817 -2213.5238 0 1448300 -2213.5266 -2213.5266 17.006911 -67.650824 34.885712 83.785846 -2213.5266 0 1448400 -2213.5266 -2213.5266 -6.1106736 8.5618103 -50.869027 23.975196 -2213.5266 0 1448500 -2213.5266 -2213.5266 -0.7443291 0.85298873 -5.0986023 2.0126263 -2213.5266 0 1448600 -2213.5266 -2213.5266 1.5823316 4.8457309 2.7434502 -2.8421862 -2213.5266 0 1448700 -2213.5266 -2213.5266 -0.50761826 -1.0710857 0.14632992 -0.598099 -2213.5266 0 1448800 -2213.5266 -2213.5266 -0.07411721 -0.3435659 0.65630322 -0.53508895 -2213.5266 0 1448900 -2213.5266 -2213.5266 -0.14003011 0.084417163 -0.096655797 -0.4078517 -2213.5266 0 1449000 -2213.5266 -2213.5266 2.1691131e-05 -0.0025665667 0.0020634216 0.0005682185 -2213.5266 0 1449100 -2213.5266 -2213.5266 -2.1909824e-07 -3.1276847e-06 -2.8265027e-07 2.7530402e-06 -2213.5266 0 1449106 -2213.5266 -2213.5266 -2.6373858e-06 -3.311109e-06 -5.5842727e-06 9.8322439e-07 -2213.5266 0 Loop time of 2.17312 on 1 procs for 964 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 = -2213.45545505 -2213.52662044 -2213.52662044 Force two-norm initial, final = 16.6737 6.75007e-09 Force max component initial, final = 15.9295 5.31403e-09 Final line search alpha, max atom move = 1 5.31403e-09 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5659 | 1.5659 | 1.5659 | 0.0 | 72.06 Neigh | 0.34953 | 0.34953 | 0.34953 | 0.0 | 16.08 Comm | 0.076514 | 0.076514 | 0.076514 | 0.0 | 3.52 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.01 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.05 Other | | 0.1799 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59761 ave 59761 max 59761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59761 Ave neighs/atom = 515.181 Neighbor list builds = 218 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449106 -2212.7606 -2212.7606 4263.62 -1294.4209 683.73415 13401.547 -2212.7606 0 1449200 -2212.8067 -2212.8067 47.902989 103.85345 190.04082 -150.1853 -2212.8067 0 1449300 -2212.807 -2212.807 -29.600857 -4.3792604 -1.4952154 -82.928095 -2212.807 0 1449400 -2212.8071 -2212.8071 -6.5659642 -7.2263974 17.229005 -29.700501 -2212.8071 0 1449500 -2212.8071 -2212.8071 -4.0223838 1.8272424 -6.4204754 -7.4739184 -2212.8071 0 1449600 -2212.8071 -2212.8071 0.86707191 2.8462234 -0.13135315 -0.11365455 -2212.8071 0 1449700 -2212.8071 -2212.8071 1.142013 0.68131818 1.1733202 1.5714006 -2212.8071 0 1449800 -2212.8071 -2212.8071 -0.061219865 -0.0062212176 -0.16913416 -0.0083042143 -2212.8071 0 1449900 -2212.8071 -2212.8071 0.22019718 0.1584667 0.48319794 0.018926909 -2212.8071 0 1449965 -2212.8071 -2212.8071 -0.057153932 -0.27170671 0.17104092 -0.070796009 -2212.8071 0 Loop time of 1.94839 on 1 procs for 859 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 = -2212.76057 -2212.80705928 -2212.80705928 Force two-norm initial, final = 13.3557 0.000341234 Force max component initial, final = 12.7535 0.000258653 Final line search alpha, max atom move = 1 0.000258653 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2658 | 1.2658 | 1.2658 | 0.0 | 64.97 Neigh | 0.45464 | 0.45464 | 0.45464 | 0.0 | 23.33 Comm | 0.076173 | 0.076173 | 0.076173 | 0.0 | 3.91 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.05 Other | | 0.1506 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59710 ave 59710 max 59710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59710 Ave neighs/atom = 514.741 Neighbor list builds = 246 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449965 -2212.2344 -2212.2344 3210.7827 -1046.859 502.97096 10176.236 -2212.2344 0 1450000 -2212.2596 -2212.2596 910.25235 861.34923 648.88007 1220.5277 -2212.2596 0 1450100 -2212.2616 -2212.2616 46.572651 48.977476 34.684292 56.056186 -2212.2616 0 1450200 -2212.2616 -2212.2616 -23.741545 2.6355944 -34.995378 -38.86485 -2212.2616 0 1450300 -2212.2616 -2212.2616 -4.2797368 -4.4981594 -2.6370018 -5.7040491 -2212.2616 0 1450400 -2212.2616 -2212.2616 1.6663597 0.90331043 1.4664847 2.6292839 -2212.2616 0 1450500 -2212.2616 -2212.2616 -0.43669629 -0.81700911 -0.32440478 -0.16867497 -2212.2616 0 1450600 -2212.2616 -2212.2616 0.163676 -0.26545219 0.43566026 0.32081992 -2212.2616 0 1450617 -2212.2616 -2212.2616 -0.3966403 -0.7745285 -0.22771706 -0.18767535 -2212.2616 0 Loop time of 1.67272 on 1 procs for 652 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 = -2212.23442347 -2212.26157996 -2212.26157996 Force two-norm initial, final = 10.1437 0.000816675 Force max component initial, final = 9.687 0.000737477 Final line search alpha, max atom move = 1 0.000737477 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.212 | 1.212 | 1.212 | 0.0 | 72.45 Neigh | 0.24324 | 0.24324 | 0.24324 | 0.0 | 14.54 Comm | 0.048983 | 0.048983 | 0.048983 | 0.0 | 2.93 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.04 Other | | 0.1677 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 192 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450617 -2211.8736 -2211.8736 2185.56 -801.28727 353.09882 7004.8684 -2211.8736 0 1450700 -2211.8865 -2211.8865 32.512066 18.084066 30.054712 49.39742 -2211.8865 0 1450800 -2211.8866 -2211.8866 -10.748148 -20.960001 -61.688184 50.40374 -2211.8866 0 1450900 -2211.8866 -2211.8866 -5.8516616 -5.5541039 -10.718589 -1.2822917 -2211.8866 0 1451000 -2211.8866 -2211.8866 0.29030217 0.74342452 0.13855468 -0.011072689 -2211.8866 0 1451100 -2211.8866 -2211.8866 -0.37087344 -0.7293962 -0.14257669 -0.24064743 -2211.8866 0 1451200 -2211.8866 -2211.8866 0.36669712 -0.091622464 0.98978233 0.2019315 -2211.8866 0 1451300 -2211.8866 -2211.8866 0.16850705 0.97003063 0.055093619 -0.5196031 -2211.8866 0 1451400 -2211.8866 -2211.8866 0.15802314 0.52644427 0.09051373 -0.14288858 -2211.8866 0 1451500 -2211.8866 -2211.8866 0.00027831402 0.00052751025 3.6952356e-05 0.00027047944 -2211.8866 0 1451600 -2211.8866 -2211.8866 3.0858298e-05 4.3078726e-05 2.9829071e-05 1.9667096e-05 -2211.8866 0 1451700 -2211.8866 -2211.8866 1.6253703e-06 -5.7042739e-07 1.9376335e-05 -1.3929797e-05 -2211.8866 0 1451736 -2211.8866 -2211.8866 8.8179732e-09 -9.71825e-07 1.1155892e-06 -1.1731027e-07 -2211.8866 0 Loop time of 3.61539 on 1 procs for 1119 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 = -2211.87355985 -2211.88661415 -2211.88661415 Force two-norm initial, final = 6.9889 1.66019e-09 Force max component initial, final = 6.66962 1.06235e-09 Final line search alpha, max atom move = 1 1.06235e-09 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8817 | 2.8817 | 2.8817 | 0.0 | 79.71 Neigh | 0.27676 | 0.27676 | 0.27676 | 0.0 | 7.65 Comm | 0.10882 | 0.10882 | 0.10882 | 0.0 | 3.01 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.001358 | 0.001358 | 0.001358 | 0.0 | 0.04 Other | | 0.3465 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 177 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 : 1451736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451736 -2211.6745 -2211.6745 1203.3799 -396.92163 186.94679 3820.1145 -2211.6745 0 1451800 -2211.6786 -2211.6786 -68.996584 -66.693322 42.080117 -182.37655 -2211.6786 0 1451900 -2211.6787 -2211.6787 -91.389704 -251.73648 66.760887 -89.193521 -2211.6787 0 1452000 -2211.6787 -2211.6787 2.6871417 4.2062773 4.2102964 -0.35514862 -2211.6787 0 1452100 -2211.6787 -2211.6787 -1.5812358 -3.7762402 -0.97012392 0.0026568678 -2211.6787 0 1452194 -2211.6787 -2211.6787 -0.11121709 -0.11884297 -0.10293076 -0.11187752 -2211.6787 0 Loop time of 1.7886 on 1 procs for 458 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.67454601 -2211.67869789 -2211.67869789 Force two-norm initial, final = 3.81497 0.000251064 Force max component initial, final = 3.63786 0.000113184 Final line search alpha, max atom move = 1 0.000113184 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3075 | 1.3075 | 1.3075 | 0.0 | 73.10 Neigh | 0.29936 | 0.29936 | 0.29936 | 0.0 | 16.74 Comm | 0.04976 | 0.04976 | 0.04976 | 0.0 | 2.78 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.03 Other | | 0.1313 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 155 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452194 -2211.6353 -2211.6353 327.25995 48.430742 63.185751 870.16337 -2211.6353 0 1452200 -2211.6356 -2211.6356 -69.714215 -36.087178 -49.106842 -123.94862 -2211.6356 0 1452300 -2211.6357 -2211.6357 -3.3426293 3.4073619 -13.850548 0.41529871 -2211.6357 0 1452400 -2211.6357 -2211.6357 -2.672206 -2.5296285 -1.0945656 -4.392424 -2211.6357 0 1452500 -2211.6357 -2211.6357 1.4205865 1.637362 1.5610888 1.0633086 -2211.6357 0 1452600 -2211.6357 -2211.6357 -0.14388962 -0.54501998 -0.57783893 0.69119006 -2211.6357 0 1452700 -2211.6357 -2211.6357 0.0056694598 0.030570028 -0.017700586 0.0041389379 -2211.6357 0 1452800 -2211.6357 -2211.6357 0.0024113992 0.0068407857 0.008703735 -0.008310323 -2211.6357 0 1452856 -2211.6357 -2211.6357 0.00032632953 0.00078895238 -0.00050929712 0.00069933333 -2211.6357 0 Loop time of 2.4062 on 1 procs for 662 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.63532407 -2211.63571466 -2211.63571466 Force two-norm initial, final = 0.89141 1.28581e-06 Force max component initial, final = 0.828722 7.51395e-07 Final line search alpha, max atom move = 1 7.51395e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8294 | 1.8294 | 1.8294 | 0.0 | 76.03 Neigh | 0.24232 | 0.24232 | 0.24232 | 0.0 | 10.07 Comm | 0.099381 | 0.099381 | 0.099381 | 0.0 | 4.13 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.03 Other | | 0.2341 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452856 -2211.7557 -2211.7557 -702.27508 186.84238 -97.328781 -2196.3389 -2211.7557 0 1452900 -2211.7572 -2211.7572 10.191593 69.608557 15.352572 -54.386348 -2211.7572 0 1453000 -2211.7572 -2211.7572 -1.5009131 21.231426 -41.427945 15.69378 -2211.7572 0 1453100 -2211.7572 -2211.7572 -5.8752077 18.184591 -17.638238 -18.171975 -2211.7572 0 1453200 -2211.7572 -2211.7572 0.3441674 -0.29988729 -0.092241001 1.4246305 -2211.7572 0 1453300 -2211.7572 -2211.7572 -0.052140685 -0.055618041 -0.00075939435 -0.10004462 -2211.7572 0 1453400 -2211.7572 -2211.7572 -0.0001060938 0.00076986154 -0.00022694083 -0.00086120211 -2211.7572 0 1453500 -2211.7572 -2211.7572 0.0001509247 0.00022932098 0.00019260408 3.0849043e-05 -2211.7572 0 1453589 -2211.7572 -2211.7572 -7.123225e-08 1.6355503e-07 -2.4591638e-08 -3.5266014e-07 -2211.7572 0 Loop time of 2.64493 on 1 procs for 733 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.75574242 -2211.75723427 -2211.75723427 Force two-norm initial, final = 2.19238 6.74559e-09 Force max component initial, final = 2.09179 1.35586e-09 Final line search alpha, max atom move = 1 1.35586e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9748 | 1.9748 | 1.9748 | 0.0 | 74.66 Neigh | 0.27045 | 0.27045 | 0.27045 | 0.0 | 10.23 Comm | 0.093379 | 0.093379 | 0.093379 | 0.0 | 3.53 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.03 Other | | 0.3053 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59710 ave 59710 max 59710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59710 Ave neighs/atom = 514.741 Neighbor list builds = 144 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453589 -2212.0367 -2212.0367 -1549.4323 607.94507 -230.69007 -5025.5521 -2212.0367 0 1453600 -2212.0426 -2212.0426 -5.1576626 -1254.1836 -212.30609 1451.0167 -2212.0426 0 1453700 -2212.0441 -2212.0441 56.021348 134.41017 -33.124125 66.777999 -2212.0441 0 1453800 -2212.0441 -2212.0441 0.57147224 4.599717 5.0096669 -7.8949671 -2212.0441 0 1453900 -2212.0441 -2212.0441 -2.5186706 5.7801231 -10.311282 -3.0248529 -2212.0441 0 1454000 -2212.0441 -2212.0441 1.6107065 2.0711735 0.88692287 1.8740233 -2212.0441 0 1454100 -2212.0441 -2212.0441 -0.29559944 -0.40059063 -0.22086949 -0.26533818 -2212.0441 0 1454200 -2212.0441 -2212.0441 0.027377952 0.037255654 0.21480685 -0.16992865 -2212.0441 0 1454300 -2212.0441 -2212.0441 0.0052110901 0.0032978599 0.0057005968 0.0066348137 -2212.0441 0 1454400 -2212.0441 -2212.0441 0.00028872523 0.00043472263 0.00028584474 0.00014560832 -2212.0441 0 1454500 -2212.0441 -2212.0441 1.1006682e-05 3.8289872e-06 1.8180941e-05 1.1010117e-05 -2212.0441 0 1454559 -2212.0441 -2212.0441 -3.2837659e-07 -1.4606758e-06 1.6264213e-06 -1.1508753e-06 -2212.0441 0 Loop time of 3.42002 on 1 procs for 970 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.03674371 -2212.04411255 -2212.04411255 Force two-norm initial, final = 5.01993 2.57827e-09 Force max component initial, final = 4.78607 1.54875e-09 Final line search alpha, max atom move = 1 1.54875e-09 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5847 | 2.5847 | 2.5847 | 0.0 | 75.58 Neigh | 0.27915 | 0.27915 | 0.27915 | 0.0 | 8.16 Comm | 0.22606 | 0.22606 | 0.22606 | 0.0 | 6.61 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.03 Other | | 0.3287 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 138 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454559 -2212.4808 -2212.4808 -2463.4189 837.09763 -369.98368 -7857.3705 -2212.4808 0 1454600 -2212.4978 -2212.4978 145.89124 194.40641 -61.489549 304.75685 -2212.4978 0 1454700 -2212.4986 -2212.4986 165.11205 334.51102 58.267647 102.55748 -2212.4986 0 1454800 -2212.4988 -2212.4988 -0.58905924 -0.76079407 1.616223 -2.6226067 -2212.4988 0 1454900 -2212.4988 -2212.4988 1.2331668 8.2764774 -1.5498377 -3.0271394 -2212.4988 0 1455000 -2212.4988 -2212.4988 -0.012389946 -0.0037447648 -0.0028535429 -0.03057153 -2212.4988 0 1455100 -2212.4988 -2212.4988 0.15319331 -0.0076469063 0.043962981 0.42326385 -2212.4988 0 1455179 -2212.4988 -2212.4988 -0.014755002 -0.02853777 0.00040447954 -0.016131717 -2212.4988 0 Loop time of 2.41019 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 = -2212.48078455 -2212.4987869 -2212.4987869 Force two-norm initial, final = 7.83164 5.01823e-05 Force max component initial, final = 7.48205 2.71689e-05 Final line search alpha, max atom move = 1 2.71689e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6681 | 1.6681 | 1.6681 | 0.0 | 69.21 Neigh | 0.44865 | 0.44865 | 0.44865 | 0.0 | 18.61 Comm | 0.13761 | 0.13761 | 0.13761 | 0.0 | 5.71 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.03 Other | | 0.155 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59766 ave 59766 max 59766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59766 Ave neighs/atom = 515.224 Neighbor list builds = 172 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455179 -2213.092 -2213.092 -3389.4443 958.48849 -536.01863 -10590.803 -2213.092 0 1455200 -2213.121 -2213.121 -1200.0969 -1346.5277 257.93628 -2511.6994 -2213.121 0 1455300 -2213.1252 -2213.1252 90.538721 31.785851 -4.5888639 244.41918 -2213.1252 0 1455400 -2213.1252 -2213.1252 -38.958727 -83.21451 -6.5842701 -27.0774 -2213.1252 0 1455500 -2213.1252 -2213.1252 5.4839622 7.7132067 1.3320713 7.4066086 -2213.1252 0 1455600 -2213.1252 -2213.1252 0.33353217 0.054692936 0.3403455 0.60555809 -2213.1252 0 1455700 -2213.1252 -2213.1252 -0.033175719 0.066212248 -0.090327828 -0.075411577 -2213.1252 0 1455800 -2213.1252 -2213.1252 0.0029934196 0.040066778 -0.022153054 -0.0089334643 -2213.1252 0 1455900 -2213.1252 -2213.1252 -0.00081905789 0.0053698505 -0.013204917 0.0053778925 -2213.1252 0 1456000 -2213.1252 -2213.1252 1.2950141e-06 8.2455308e-07 1.9264411e-06 1.134048e-06 -2213.1252 0 1456065 -2213.1252 -2213.1252 -7.9755283e-07 -1.1548241e-07 -8.3324705e-07 -1.443929e-06 -2213.1252 0 Loop time of 3.06683 on 1 procs for 886 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 = -2213.09197232 -2213.12520984 -2213.12520984 Force two-norm initial, final = 10.5426 1.60832e-09 Force max component initial, final = 10.083 1.3747e-09 Final line search alpha, max atom move = 1 1.3747e-09 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2386 | 2.2386 | 2.2386 | 0.0 | 72.99 Neigh | 0.34836 | 0.34836 | 0.34836 | 0.0 | 11.36 Comm | 0.12695 | 0.12695 | 0.12695 | 0.0 | 4.14 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.04 Other | | 0.3517 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 190 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456065 -2213.8741 -2213.8741 -4236.5422 1176.3444 -672.89921 -13213.072 -2213.8741 0 1456100 -2213.9232 -2213.9232 145.0176 -812.82443 2476.3219 -1228.4447 -2213.9232 0 1456200 -2213.9267 -2213.9267 15.041848 160.82216 -71.881897 -43.814721 -2213.9267 0 1456300 -2213.9268 -2213.9268 -81.573584 -63.739698 -51.919196 -129.06186 -2213.9268 0 1456400 -2213.9268 -2213.9268 -32.555895 -31.507592 -26.174974 -39.985119 -2213.9268 0 1456500 -2213.9268 -2213.9268 5.3901617 4.9073643 5.9036774 5.3594435 -2213.9268 0 1456600 -2213.9268 -2213.9268 -0.09809104 0.41102878 -1.1355614 0.43025952 -2213.9268 0 1456697 -2213.9268 -2213.9268 0.019449018 0.026730665 0.0030354595 0.028580929 -2213.9268 0 Loop time of 2.63987 on 1 procs for 632 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.87409999 -2213.92677962 -2213.92677962 Force two-norm initial, final = 13.1526 7.86885e-05 Force max component initial, final = 12.5762 2.72035e-05 Final line search alpha, max atom move = 1 2.72035e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6916 | 1.6916 | 1.6916 | 0.0 | 64.08 Neigh | 0.64161 | 0.64161 | 0.64161 | 0.0 | 24.30 Comm | 0.099199 | 0.099199 | 0.099199 | 0.0 | 3.76 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.03 Other | | 0.2065 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 246 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456697 -2214.8282 -2214.8282 -5128.6544 1261.7314 -873.92296 -15773.772 -2214.8282 0 1456700 -2214.8399 -2214.8399 1026.6421 -10487.791 -3637.0308 17204.748 -2214.8399 0 1456800 -2214.9035 -2214.9035 -471.7966 -239.91214 -651.56354 -523.91413 -2214.9035 0 1456900 -2214.9039 -2214.9039 55.646545 58.00789 64.628787 44.302959 -2214.9039 0 1457000 -2214.904 -2214.904 -29.039124 -49.323472 -27.736169 -10.057732 -2214.904 0 1457100 -2214.904 -2214.904 -1.0701529 -0.80084629 -2.2916095 -0.11800308 -2214.904 0 1457200 -2214.904 -2214.904 -0.15651762 -0.74514257 0.040902476 0.23468723 -2214.904 0 1457259 -2214.904 -2214.904 0.33301098 0.24430874 0.076580337 0.67814385 -2214.904 0 Loop time of 2.44416 on 1 procs for 562 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.82822396 -2214.90402806 -2214.90402806 Force two-norm initial, final = 15.6897 0.000707368 Force max component initial, final = 15.0086 0.000645256 Final line search alpha, max atom move = 1 0.000645256 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.527 | 1.527 | 1.527 | 0.0 | 62.48 Neigh | 0.59067 | 0.59067 | 0.59067 | 0.0 | 24.17 Comm | 0.10788 | 0.10788 | 0.10788 | 0.0 | 4.41 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.016303 | 0.016303 | 0.016303 | 0.0 | 0.67 Other | | 0.2021 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 252 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457259 -2215.9491 -2215.9491 -5831.5591 1273.8934 -917.18375 -17851.387 -2215.9491 0 1457300 -2216.0411 -2216.0411 314.69854 3022.3118 -1127.968 -950.24819 -2216.0411 0 1457400 -2216.0488 -2216.0488 61.859024 80.79561 -151.01482 255.79629 -2216.0488 0 1457500 -2216.0491 -2216.0491 -29.16025 -36.699743 -13.821148 -36.959859 -2216.0491 0 1457600 -2216.0491 -2216.0491 40.486973 6.9186299 32.145375 82.396914 -2216.0491 0 1457700 -2216.0491 -2216.0491 1.191159 0.94320403 1.4042205 1.2260525 -2216.0491 0 1457800 -2216.0491 -2216.0491 0.79477386 1.3000006 0.32697911 0.75734188 -2216.0491 0 1457900 -2216.0491 -2216.0491 -0.075319658 -0.095016546 -0.29881945 0.16787702 -2216.0491 0 1458000 -2216.0491 -2216.0491 -0.0082722551 -0.063999621 -0.022327736 0.061510592 -2216.0491 0 1458100 -2216.0491 -2216.0491 -3.4643346e-05 -0.00045042817 0.00025903196 8.7466173e-05 -2216.0491 0 1458200 -2216.0491 -2216.0491 -9.8019557e-08 -2.3602515e-07 -1.7586087e-07 1.1782735e-07 -2216.0491 0 1458289 -2216.0491 -2216.0491 2.0169399e-08 7.7552702e-09 2.8644982e-08 2.4107946e-08 -2216.0491 0 Loop time of 4.24224 on 1 procs for 1030 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 = -2215.94908481 -2216.04912391 -2216.04912391 Force two-norm initial, final = 17.7538 4.89048e-11 Force max component initial, final = 16.9789 2.72343e-11 Final line search alpha, max atom move = 1 2.72343e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0794 | 3.0794 | 3.0794 | 0.0 | 72.59 Neigh | 0.58521 | 0.58521 | 0.58521 | 0.0 | 13.79 Comm | 0.23363 | 0.23363 | 0.23363 | 0.0 | 5.51 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0012894 | 0.0012894 | 0.0012894 | 0.0 | 0.03 Other | | 0.3424 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 Neighbor list builds = 208 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458289 -2217.2152 -2217.2152 -6350.6838 1228.8164 -943.59323 -19337.274 -2217.2152 0 1458300 -2217.3109 -2217.3109 -2223.5087 -4903.8562 -4818.3079 3051.6379 -2217.3109 0 1458400 -2217.3352 -2217.3352 39.928052 46.058592 97.637573 -23.91201 -2217.3352 0 1458500 -2217.3361 -2217.3361 -10.34681 -16.474453 -16.687788 2.1218114 -2217.3361 0 1458600 -2217.3362 -2217.3362 -18.972992 -101.76574 21.955517 22.891242 -2217.3362 0 1458700 -2217.3362 -2217.3362 3.8291444 1.8659703 6.8376347 2.7838282 -2217.3362 0 1458800 -2217.3362 -2217.3362 0.032235068 0.31092876 -0.74035833 0.52613477 -2217.3362 0 1458842 -2217.3362 -2217.3362 0.18272182 0.0020678551 0.14169399 0.40440362 -2217.3362 0 Loop time of 2.51871 on 1 procs for 553 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 = -2217.2152433 -2217.33619022 -2217.33619022 Force two-norm initial, final = 19.2395 0.000562475 Force max component initial, final = 18.384 0.000384482 Final line search alpha, max atom move = 1 0.000384482 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5749 | 1.5749 | 1.5749 | 0.0 | 62.53 Neigh | 0.64646 | 0.64646 | 0.64646 | 0.0 | 25.67 Comm | 0.15117 | 0.15117 | 0.15117 | 0.0 | 6.00 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.03 Other | | 0.1453 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 Neighbor list builds = 244 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458842 -2218.5768 -2218.5768 -6685.6664 983.20014 -910.11074 -20130.089 -2218.5768 0 1458900 -2218.706 -2218.706 -214.6828 223.74148 -1168.8398 301.04996 -2218.706 0 1459000 -2218.71 -2218.71 58.866791 83.289525 63.391497 29.919352 -2218.71 0 1459100 -2218.7101 -2218.7101 -6.8921446 -14.020927 1.8609621 -8.5164692 -2218.7101 0 1459200 -2218.7101 -2218.7101 3.1366629 3.3869143 8.2585213 -2.235447 -2218.7101 0 1459300 -2218.7101 -2218.7101 0.011864062 -0.077644282 0.0031367734 0.11009969 -2218.7101 0 1459400 -2218.7101 -2218.7101 -0.8465706 -0.81202011 -1.3662249 -0.36146676 -2218.7101 0 1459451 -2218.7101 -2218.7101 -0.087781915 -0.074131064 -0.28823423 0.09901955 -2218.7101 0 Loop time of 2.65519 on 1 procs for 609 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 = -2218.57679533 -2218.71007874 -2218.71007874 Force two-norm initial, final = 20.0189 0.000329085 Force max component initial, final = 19.1287 0.000273781 Final line search alpha, max atom move = 1 0.000273781 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7524 | 1.7524 | 1.7524 | 0.0 | 66.00 Neigh | 0.57807 | 0.57807 | 0.57807 | 0.0 | 21.77 Comm | 0.094109 | 0.094109 | 0.094109 | 0.0 | 3.54 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.03 Other | | 0.2297 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 250 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459451 -2219.9421 -2219.9421 -6534.1004 625.66602 -721.22994 -19506.737 -2219.9421 0 1459500 -2220.0609 -2220.0609 254.30271 -96.332188 657.0579 202.1824 -2220.0609 0 1459600 -2220.0692 -2220.0692 103.07834 213.64558 142.34448 -46.755037 -2220.0692 0 1459700 -2220.0693 -2220.0693 -9.4250643 3.4296075 -15.529663 -16.175137 -2220.0693 0 1459800 -2220.0693 -2220.0693 4.4556541 3.8772533 -13.403952 22.893661 -2220.0693 0 1459900 -2220.0693 -2220.0693 1.7245874 3.734208 -0.23221085 1.6717652 -2220.0693 0 1460000 -2220.0693 -2220.0693 0.77209258 0.22917528 1.2413568 0.84574564 -2220.0693 0 1460100 -2220.0693 -2220.0693 0.93389137 0.96465894 1.4299062 0.40710899 -2220.0693 0 1460200 -2220.0693 -2220.0693 -0.060962498 -0.16364296 -0.088765662 0.069521124 -2220.0693 0 1460239 -2220.0693 -2220.0693 0.13358603 0.31411546 0.095794196 -0.0091515638 -2220.0693 0 Loop time of 3.69099 on 1 procs for 788 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 = -2219.94210693 -2220.06933822 -2220.06933822 Force two-norm initial, final = 19.3947 0.000369439 Force max component initial, final = 18.5274 0.000298172 Final line search alpha, max atom move = 1 0.000298172 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7021 | 2.7021 | 2.7021 | 0.0 | 73.21 Neigh | 0.49311 | 0.49311 | 0.49311 | 0.0 | 13.36 Comm | 0.1127 | 0.1127 | 0.1127 | 0.0 | 3.05 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.03 Other | | 0.3819 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 182 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460239 -2221.1619 -2221.1619 -5720.5911 69.18835 -346.27163 -16884.69 -2221.1619 0 1460300 -2221.2554 -2221.2554 -68.117042 501.5428 -26.236855 -679.65707 -2221.2554 0 1460400 -2221.2579 -2221.2579 -240.69213 -330.36314 -79.927963 -311.7853 -2221.2579 0 1460500 -2221.2579 -2221.2579 -22.772142 -3.0339546 -44.909518 -20.372954 -2221.2579 0 1460600 -2221.2579 -2221.2579 -0.35321748 6.7870718 -3.6764744 -4.1702499 -2221.2579 0 1460700 -2221.2579 -2221.2579 0.64526463 0.61178008 0.33761798 0.98639583 -2221.2579 0 1460800 -2221.2579 -2221.2579 -0.13654711 -0.50109891 0.41958274 -0.32812516 -2221.2579 0 1460900 -2221.2579 -2221.2579 0.0018493163 -0.012025687 -0.036020239 0.053593875 -2221.2579 0 1461000 -2221.2579 -2221.2579 0.0001569078 -2.1572968e-05 0.00032049263 0.00017180373 -2221.2579 0 1461100 -2221.2579 -2221.2579 -4.8682288e-07 1.03603e-06 1.7939214e-06 -4.2904201e-06 -2221.2579 0 1461200 -2221.2579 -2221.2579 1.0942367e-07 5.1530647e-07 2.4869365e-07 -4.3572912e-07 -2221.2579 0 1461207 -2221.2579 -2221.2579 3.4698749e-08 7.6220888e-08 -5.0147258e-08 7.8022619e-08 -2221.2579 0 Loop time of 3.93668 on 1 procs for 968 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 = -2221.16191946 -2221.25792746 -2221.25792746 Force two-norm initial, final = 16.7878 1.5106e-10 Force max component initial, final = 16.0297 7.40776e-11 Final line search alpha, max atom move = 1 7.40776e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9323 | 2.9323 | 2.9323 | 0.0 | 74.49 Neigh | 0.5165 | 0.5165 | 0.5165 | 0.0 | 13.12 Comm | 0.20548 | 0.20548 | 0.20548 | 0.0 | 5.22 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.03 Other | | 0.2808 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59854 ave 59854 max 59854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59854 Ave neighs/atom = 515.983 Neighbor list builds = 235 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461207 -2222.0354 -2222.0354 -4078.9531 -600.35707 214.17502 -11850.677 -2222.0354 0 1461300 -2222.0821 -2222.0821 -83.11561 -130.92852 -27.469549 -90.948765 -2222.0821 0 1461400 -2222.0825 -2222.0825 -123.52937 -29.080218 -169.96523 -171.54267 -2222.0825 0 1461500 -2222.0825 -2222.0825 -4.3092515 -3.7110239 -1.3564202 -7.8603104 -2222.0825 0 1461600 -2222.0825 -2222.0825 -0.33438545 1.3608999 -1.2924794 -1.0715768 -2222.0825 0 1461700 -2222.0825 -2222.0825 0.19266347 -0.09254854 0.2889512 0.38158776 -2222.0825 0 1461800 -2222.0825 -2222.0825 -0.013696001 0.017582582 0.04577629 -0.10444688 -2222.0825 0 1461900 -2222.0825 -2222.0825 0.00080902472 0.0086609063 -0.0092277626 0.0029939305 -2222.0825 0 1461913 -2222.0825 -2222.0825 0.0097359547 0.0093205228 0.0099498518 0.0099374893 -2222.0825 0 Loop time of 3.34875 on 1 procs for 706 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 = -2222.03543022 -2222.08254395 -2222.08254395 Force two-norm initial, final = 11.8065 1.81698e-05 Force max component initial, final = 11.2463 9.44006e-06 Final line search alpha, max atom move = 1 9.44006e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4262 | 2.4262 | 2.4262 | 0.0 | 72.45 Neigh | 0.43114 | 0.43114 | 0.43114 | 0.0 | 12.87 Comm | 0.093415 | 0.093415 | 0.093415 | 0.0 | 2.79 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.03 Other | | 0.3969 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59866 ave 59866 max 59866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59866 Ave neighs/atom = 516.086 Neighbor list builds = 192 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461913 -2222.373 -2222.373 -1576.8662 -1348.2297 968.19393 -4350.563 -2222.373 0 1462000 -2222.3806 -2222.3806 -14.413485 27.145723 -52.981795 -17.404383 -2222.3806 0 1462100 -2222.3807 -2222.3807 -4.568189 -31.409295 8.5726397 9.1320879 -2222.3807 0 1462200 -2222.3807 -2222.3807 -0.82626294 7.0753425 -3.6755686 -5.8785627 -2222.3807 0 1462300 -2222.3807 -2222.3807 0.93451945 1.3046496 0.96186398 0.53704481 -2222.3807 0 1462400 -2222.3807 -2222.3807 0.13502075 0.64197314 -0.24400348 0.0070925812 -2222.3807 0 1462500 -2222.3807 -2222.3807 0.069010894 0.55786466 -0.4334247 0.082592716 -2222.3807 0 1462600 -2222.3807 -2222.3807 0.19394837 0.1363579 0.17375414 0.27173308 -2222.3807 0 1462700 -2222.3807 -2222.3807 -0.022449309 -0.026244417 -0.016894172 -0.024209339 -2222.3807 0 1462800 -2222.3807 -2222.3807 -0.00025325816 -0.00038456712 6.5530234e-05 -0.00044073758 -2222.3807 0 1462900 -2222.3807 -2222.3807 -4.1141372e-06 -9.0594379e-06 -7.66043e-06 4.3774564e-06 -2222.3807 0 1463000 -2222.3807 -2222.3807 1.0510099e-05 8.3510002e-06 1.0808687e-05 1.2370611e-05 -2222.3807 0 1463045 -2222.3807 -2222.3807 3.3379123e-08 2.7348903e-08 -3.6489411e-09 7.6437407e-08 -2222.3807 0 Loop time of 4.18449 on 1 procs for 1132 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 = -2222.37295558 -2222.38074326 -2222.38074326 Force two-norm initial, final = 4.65578 2.72197e-10 Force max component initial, final = 4.12764 7.25221e-11 Final line search alpha, max atom move = 1 7.25221e-11 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1865 | 3.1865 | 3.1865 | 0.0 | 76.15 Neigh | 0.42175 | 0.42175 | 0.42175 | 0.0 | 10.08 Comm | 0.09804 | 0.09804 | 0.09804 | 0.0 | 2.34 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 0.03 Other | | 0.4766 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59860 ave 59860 max 59860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59860 Ave neighs/atom = 516.034 Neighbor list builds = 169 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463045 -2222.1036 -2222.1036 1356.6425 -1945.8124 1811.62 4204.1199 -2222.1036 0 1463100 -2222.1105 -2222.1105 93.658405 43.473227 140.4084 97.093589 -2222.1105 0 1463200 -2222.1108 -2222.1108 -61.724651 -67.097167 -83.254275 -34.822513 -2222.1108 0 1463300 -2222.1108 -2222.1108 35.416167 12.114461 55.963897 38.170143 -2222.1108 0 1463400 -2222.1108 -2222.1108 0.2992859 -0.15586397 0.60091069 0.45281099 -2222.1108 0 1463500 -2222.1108 -2222.1108 -0.027802533 0.032922899 -0.091215697 -0.025114801 -2222.1108 0 1463600 -2222.1108 -2222.1108 -0.023099108 0.032234287 -0.052005031 -0.049526581 -2222.1108 0 1463700 -2222.1108 -2222.1108 -0.039766536 0.035452814 -0.067406577 -0.087345845 -2222.1108 0 1463800 -2222.1108 -2222.1108 -0.0020746672 0.0080374364 0.003106693 -0.017368131 -2222.1108 0 1463900 -2222.1108 -2222.1108 -0.00017314988 -0.00024683864 -0.00019623803 -7.6372959e-05 -2222.1108 0 1464000 -2222.1108 -2222.1108 -2.9095988e-07 2.8786166e-06 -3.2711732e-06 -4.8032304e-07 -2222.1108 0 1464100 -2222.1108 -2222.1108 2.8009011e-07 -3.9301318e-08 6.2237797e-07 2.5719367e-07 -2222.1108 0 1464130 -2222.1108 -2222.1108 6.5497138e-08 2.8796272e-07 -2.0967158e-08 -7.0504148e-08 -2222.1108 0 Loop time of 3.62598 on 1 procs for 1085 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 = -2222.10360853 -2222.11080875 -2222.11080875 Force two-norm initial, final = 4.93694 2.94352e-10 Force max component initial, final = 3.98833 2.73232e-10 Final line search alpha, max atom move = 1 2.73232e-10 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8608 | 2.8608 | 2.8608 | 0.0 | 78.90 Neigh | 0.31571 | 0.31571 | 0.31571 | 0.0 | 8.71 Comm | 0.10595 | 0.10595 | 0.10595 | 0.0 | 2.92 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.03 Other | | 0.3421 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59887 ave 59887 max 59887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59887 Ave neighs/atom = 516.267 Neighbor list builds = 158 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464130 -2221.3353 -2221.3353 3963.46 -2369.8719 2462.9871 11797.265 -2221.3353 0 1464200 -2221.3751 -2221.3751 -597.53785 -990.69378 503.1145 -1305.0343 -2221.3751 0 1464300 -2221.3762 -2221.3762 -82.563779 -40.945125 -320.36145 113.61524 -2221.3762 0 1464400 -2221.3763 -2221.3763 5.5206194 6.7508112 8.4955426 1.3155044 -2221.3763 0 1464500 -2221.3763 -2221.3763 2.7416066 -4.7957815 -13.201577 26.222178 -2221.3763 0 1464600 -2221.3763 -2221.3763 0.35769906 0.093300276 1.0042455 -0.024448573 -2221.3763 0 1464700 -2221.3763 -2221.3763 0.079948626 0.18975991 -0.066363311 0.11644928 -2221.3763 0 1464800 -2221.3763 -2221.3763 -0.015466402 -0.028367566 0.013008956 -0.031040596 -2221.3763 0 1464900 -2221.3763 -2221.3763 -1.7284644e-05 1.1089939e-05 -3.7921252e-05 -2.5022619e-05 -2221.3763 0 1464934 -2221.3763 -2221.3763 2.9028194e-07 1.9588597e-07 -1.2255289e-06 1.9004887e-06 -2221.3763 0 Loop time of 4.3376 on 1 procs for 804 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 = -2221.33525279 -2221.37629286 -2221.37629286 Force two-norm initial, final = 12.1828 3.40244e-08 Force max component initial, final = 11.1926 6.20343e-09 Final line search alpha, max atom move = 1 6.20343e-09 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9442 | 2.9442 | 2.9442 | 0.0 | 67.88 Neigh | 0.7616 | 0.7616 | 0.7616 | 0.0 | 17.56 Comm | 0.16077 | 0.16077 | 0.16077 | 0.0 | 3.71 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.02 Other | | 0.4698 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59871 ave 59871 max 59871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59871 Ave neighs/atom = 516.129 Neighbor list builds = 252 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464934 -2220.2833 -2220.2833 5632.6425 -2570.1714 2755.5822 16712.517 -2220.2833 0 1465000 -2220.3592 -2220.3592 -69.018698 140.28819 -81.587144 -265.75714 -2220.3592 0 1465100 -2220.3611 -2220.3611 0.29849029 -12.198588 -14.284436 27.378495 -2220.3611 0 1465200 -2220.3612 -2220.3612 -7.2912024 3.9586952 -8.0216636 -17.810639 -2220.3612 0 1465300 -2220.3612 -2220.3612 -20.603621 -9.3145264 -34.88175 -17.614588 -2220.3612 0 1465400 -2220.3612 -2220.3612 -0.92097528 -0.37774965 -0.44020532 -1.9449709 -2220.3612 0 1465500 -2220.3612 -2220.3612 -0.22598226 -0.11085613 -0.36050684 -0.20658381 -2220.3612 0 1465600 -2220.3612 -2220.3612 -0.046246093 -0.0077685573 -0.068563881 -0.062405839 -2220.3612 0 1465700 -2220.3612 -2220.3612 -0.00569189 -0.0016606344 -0.0038208535 -0.011594182 -2220.3612 0 1465800 -2220.3612 -2220.3612 0.0011082847 -0.0031095008 0.0065480097 -0.00011365494 -2220.3612 0 1465859 -2220.3612 -2220.3612 0.003514223 0.002655 0.0044204853 0.0034671837 -2220.3612 0 Loop time of 3.75372 on 1 procs for 925 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 = -2220.2833101 -2220.36117898 -2220.36117898 Force two-norm initial, final = 17.0009 6.30956e-06 Force max component initial, final = 15.8595 4.19583e-06 Final line search alpha, max atom move = 1 4.19583e-06 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8098 | 2.8098 | 2.8098 | 0.0 | 74.85 Neigh | 0.48919 | 0.48919 | 0.48919 | 0.0 | 13.03 Comm | 0.15643 | 0.15643 | 0.15643 | 0.0 | 4.17 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.03 Other | | 0.297 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59878 ave 59878 max 59878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59878 Ave neighs/atom = 516.19 Neighbor list builds = 219 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465859 -2219.147 -2219.147 6347.1439 -2583.686 2750.487 18874.631 -2219.147 0 1465900 -2219.2376 -2219.2376 -607.22289 -741.34884 25.524362 -1105.8442 -2219.2376 0 1466000 -2219.2428 -2219.2428 26.272635 42.763118 31.4194 4.6353872 -2219.2428 0 1466100 -2219.2431 -2219.2431 -30.60394 -7.280777 -8.2844472 -76.246595 -2219.2431 0 1466200 -2219.2431 -2219.2431 2.2052409 8.0094904 1.781203 -3.1749705 -2219.2431 0 1466300 -2219.2431 -2219.2431 1.619809 2.7423395 1.3247348 0.79235266 -2219.2431 0 1466400 -2219.2431 -2219.2431 -0.35945823 -0.44309971 -1.664807 1.0295321 -2219.2431 0 1466500 -2219.2431 -2219.2431 0.082327567 0.053973038 0.14828994 0.044719717 -2219.2431 0 1466600 -2219.2431 -2219.2431 -0.002722981 -0.0092606748 -0.012341736 0.013433468 -2219.2431 0 1466698 -2219.2431 -2219.2431 0.0006330823 0.00083748354 0.0022354196 -0.0011736562 -2219.2431 0 Loop time of 3.45958 on 1 procs for 839 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 = -2219.14698322 -2219.2430902 -2219.2430902 Force two-norm initial, final = 19.0941 3.43743e-06 Force max component initial, final = 17.917 2.12263e-06 Final line search alpha, max atom move = 1 2.12263e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3847 | 2.3847 | 2.3847 | 0.0 | 68.93 Neigh | 0.63335 | 0.63335 | 0.63335 | 0.0 | 18.31 Comm | 0.15998 | 0.15998 | 0.15998 | 0.0 | 4.62 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.03 Other | | 0.2803 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 238 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466698 -2220.031 -2220.031 -4254.5253 -770.10008 349.48472 -12342.961 -2220.031 0 1466700 -2220.0338 -2220.0338 -2115.4344 -3185.8635 -3403.3433 242.90369 -2220.0338 0 1466800 -2220.079 -2220.079 -34.163203 -259.51088 26.602597 130.41867 -2220.079 0 1466900 -2220.0793 -2220.0793 -8.5377803 4.0540255 -23.101757 -6.5656092 -2220.0793 0 1467000 -2220.0793 -2220.0793 -3.5458205 -0.0011197394 -4.9389514 -5.6973902 -2220.0793 0 1467100 -2220.0793 -2220.0793 -5.6150889 -9.5600939 -0.59460581 -6.6905669 -2220.0793 0 1467200 -2220.0793 -2220.0793 0.33346152 -0.13919717 1.4426847 -0.30310293 -2220.0793 0 1467300 -2220.0793 -2220.0793 -0.56387904 -1.2940373 0.41280555 -0.81040536 -2220.0793 0 1467400 -2220.0793 -2220.0793 0.09195209 0.11053229 0.070598977 0.094725001 -2220.0793 0 1467403 -2220.0793 -2220.0793 -0.021930569 -0.062075403 -0.0060983917 0.0023820871 -2220.0793 0 Loop time of 2.97625 on 1 procs for 705 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 = -2220.03099948 -2220.07933204 -2220.07933204 Force two-norm initial, final = 12.2852 0.000106113 Force max component initial, final = 11.7211 5.89319e-05 Final line search alpha, max atom move = 1 5.89319e-05 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1022 | 2.1022 | 2.1022 | 0.0 | 70.63 Neigh | 0.48592 | 0.48592 | 0.48592 | 0.0 | 16.33 Comm | 0.093332 | 0.093332 | 0.093332 | 0.0 | 3.14 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.03 Other | | 0.2938 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59894 ave 59894 max 59894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59894 Ave neighs/atom = 516.328 Neighbor list builds = 208 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467403 -2218.9351 -2218.9351 6028.9409 -2795.7118 3007.7928 17874.742 -2218.9351 0 1467500 -2219.0201 -2219.0201 -52.310678 -4.7759727 7.8484435 -160.00451 -2219.0201 0 1467600 -2219.0208 -2219.0208 -5.6471588 -11.846362 1.5573485 -6.6524627 -2219.0208 0 1467700 -2219.0208 -2219.0208 -3.7145209 -6.7703736 -2.7478101 -1.6253789 -2219.0208 0 1467800 -2219.0208 -2219.0208 -7.2006692 -11.853086 -5.4298919 -4.3190292 -2219.0208 0 1467900 -2219.0208 -2219.0208 -0.43629111 -1.8399196 0.17535134 0.35569498 -2219.0208 0 1468000 -2219.0208 -2219.0208 -0.28880263 -0.24480762 -0.48902481 -0.13257546 -2219.0208 0 1468100 -2219.0208 -2219.0208 0.0056380908 0.007819233 0.0050627883 0.004032251 -2219.0208 0 1468200 -2219.0208 -2219.0208 1.1371027e-06 2.433566e-05 -6.2410902e-05 4.148655e-05 -2219.0208 0 1468300 -2219.0208 -2219.0208 3.221212e-07 5.3861626e-07 1.080253e-07 3.1972205e-07 -2219.0208 0 1468328 -2219.0208 -2219.0208 1.6646043e-07 8.599166e-08 2.418676e-07 1.7152202e-07 -2219.0208 0 Loop time of 3.78256 on 1 procs for 925 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 = -2218.93510133 -2219.02084658 -2219.02084658 Force two-norm initial, final = 18.1793 3.47688e-10 Force max component initial, final = 16.9694 2.29682e-10 Final line search alpha, max atom move = 1 2.29682e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7172 | 2.7172 | 2.7172 | 0.0 | 71.84 Neigh | 0.54671 | 0.54671 | 0.54671 | 0.0 | 14.45 Comm | 0.15666 | 0.15666 | 0.15666 | 0.0 | 4.14 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.03 Other | | 0.3605 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59898 ave 59898 max 59898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59898 Ave neighs/atom = 516.362 Neighbor list builds = 205 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 : 1468328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468328 -2217.9708 -2217.9708 5613.786 -2422.8434 2612.2101 16651.991 -2217.9708 0 1468400 -2218.0432 -2218.0432 85.823287 33.147303 94.182199 130.14036 -2218.0432 0 1468500 -2218.0449 -2218.0449 -33.820506 68.054162 -380.59117 211.07548 -2218.0449 0 1468600 -2218.045 -2218.045 13.178601 -3.0452405 27.455374 15.125669 -2218.045 0 1468700 -2218.045 -2218.045 -5.0478343 -8.0172678 -7.7704325 0.64419746 -2218.045 0 1468800 -2218.045 -2218.045 -0.193319 -2.290875 0.81014511 0.90077288 -2218.045 0 1468900 -2218.045 -2218.045 0.21119423 0.053326845 0.294781 0.28547485 -2218.045 0 1469000 -2218.045 -2218.045 0.10294826 -0.21145635 0.24052507 0.27977607 -2218.045 0 1469100 -2218.045 -2218.045 0.053757615 0.041941866 0.074397026 0.044933953 -2218.045 0 1469200 -2218.045 -2218.045 0.026065201 0.021235069 0.029682837 0.027277698 -2218.045 0 1469205 -2218.045 -2218.045 -0.0034243897 -0.0096576167 0.013623045 -0.014238597 -2218.045 0 Loop time of 3.44144 on 1 procs for 877 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 = -2217.97083148 -2218.0449896 -2218.0449896 Force two-norm initial, final = 16.8775 2.44104e-05 Force max component initial, final = 15.8142 1.35217e-05 Final line search alpha, max atom move = 1 1.35217e-05 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4734 | 2.4734 | 2.4734 | 0.0 | 71.87 Neigh | 0.3877 | 0.3877 | 0.3877 | 0.0 | 11.27 Comm | 0.18023 | 0.18023 | 0.18023 | 0.0 | 5.24 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.03 Other | | 0.3989 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59862 ave 59862 max 59862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59862 Ave neighs/atom = 516.052 Neighbor list builds = 182 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469205 -2217.1508 -2217.1508 4846.0249 -2011.9059 2165.8312 14384.149 -2217.1508 0 1469300 -2217.2057 -2217.2057 -1670.723 -1402.6225 -1206.9721 -2402.5744 -2217.2057 0 1469400 -2217.2062 -2217.2062 -2.4525595 -90.067239 36.068711 46.640849 -2217.2062 0 1469500 -2217.2062 -2217.2062 -4.926162 -1.119048 0.24590535 -13.905343 -2217.2062 0 1469600 -2217.2062 -2217.2062 3.8971652 1.9684558 4.0997757 5.6232642 -2217.2062 0 1469700 -2217.2062 -2217.2062 0.31354984 0.15346492 0.12476636 0.66241825 -2217.2062 0 1469800 -2217.2062 -2217.2062 0.023135457 -0.13922893 0.018786793 0.18984851 -2217.2062 0 1469833 -2217.2062 -2217.2062 0.0041957951 0.081125675 -0.051697303 -0.016840987 -2217.2062 0 Loop time of 3.09973 on 1 procs for 628 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 = -2217.15079865 -2217.20617201 -2217.20617201 Force two-norm initial, final = 14.5529 9.60529e-05 Force max component initial, final = 13.6651 7.70981e-05 Final line search alpha, max atom move = 1 7.70981e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0294 | 2.0294 | 2.0294 | 0.0 | 65.47 Neigh | 0.74009 | 0.74009 | 0.74009 | 0.0 | 23.88 Comm | 0.14182 | 0.14182 | 0.14182 | 0.0 | 4.58 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.02 Other | | 0.1875 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 Neighbor list builds = 189 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469833 -2216.4948 -2216.4948 3926.503 -1569.9792 1706.7268 11642.761 -2216.4948 0 1469900 -2216.5304 -2216.5304 -425.98362 -132.44336 -425.49616 -720.01134 -2216.5304 0 1470000 -2216.5312 -2216.5312 -6.1567845 5.2820274 -2.4448503 -21.30753 -2216.5312 0 1470100 -2216.5312 -2216.5312 9.1192507 1.6542923 9.5902528 16.113207 -2216.5312 0 1470200 -2216.5312 -2216.5312 1.5612016 4.4390139 -1.410984 1.6555751 -2216.5312 0 1470300 -2216.5312 -2216.5312 -1.3594762 0.79162677 0.58516548 -5.4552209 -2216.5312 0 1470400 -2216.5312 -2216.5312 0.13105831 -0.14352167 0.017521782 0.51917482 -2216.5312 0 1470500 -2216.5312 -2216.5312 -0.017374076 0.15574801 -0.18645933 -0.021410906 -2216.5312 0 1470600 -2216.5312 -2216.5312 -0.04803835 -0.051019829 -0.040261868 -0.052833352 -2216.5312 0 1470700 -2216.5312 -2216.5312 -6.6678907e-06 6.1468411e-05 -1.5473606e-06 -7.9924722e-05 -2216.5312 0 1470800 -2216.5312 -2216.5312 -1.4168898e-07 -2.2663782e-06 1.351654e-06 4.8965726e-07 -2216.5312 0 1470836 -2216.5312 -2216.5312 -2.9649976e-09 1.5409184e-08 1.5583469e-08 -3.9887646e-08 -2216.5312 0 Loop time of 4.16766 on 1 procs for 1003 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 = -2216.49484242 -2216.53123712 -2216.53123712 Force two-norm initial, final = 11.76 9.63783e-11 Force max component initial, final = 11.0641 3.79045e-11 Final line search alpha, max atom move = 1 3.79045e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0972 | 3.0972 | 3.0972 | 0.0 | 74.31 Neigh | 0.4965 | 0.4965 | 0.4965 | 0.0 | 11.91 Comm | 0.13376 | 0.13376 | 0.13376 | 0.0 | 3.21 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.03 Other | | 0.4387 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59836 ave 59836 max 59836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59836 Ave neighs/atom = 515.828 Neighbor list builds = 201 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 : 1470836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470836 -2216.0121 -2216.0121 2790.518 -1292.1738 1167.1056 8496.6222 -2216.0121 0 1470900 -2216.0317 -2216.0317 -37.096924 116.454 -170.23299 -57.511788 -2216.0317 0 1471000 -2216.032 -2216.032 4.6678985 0.8089797 7.2310367 5.963679 -2216.032 0 1471100 -2216.0321 -2216.0321 -1.5543856 4.4494328 -4.9492393 -4.1633504 -2216.0321 0 1471200 -2216.0321 -2216.0321 -0.012460228 2.285388 -1.4840517 -0.83871702 -2216.0321 0 1471300 -2216.0321 -2216.0321 0.19704346 0.35843353 0.158964 0.073732854 -2216.0321 0 1471399 -2216.0321 -2216.0321 -0.0092985943 -0.011802471 -0.00042478377 -0.015668529 -2216.0321 0 Loop time of 2.48411 on 1 procs for 563 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 = -2216.01210562 -2216.03206539 -2216.03206539 Force two-norm initial, final = 8.5969 2.38814e-05 Force max component initial, final = 8.07632 1.48933e-05 Final line search alpha, max atom move = 1 1.48933e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7876 | 1.7876 | 1.7876 | 0.0 | 71.96 Neigh | 0.41289 | 0.41289 | 0.41289 | 0.0 | 16.62 Comm | 0.098579 | 0.098579 | 0.098579 | 0.0 | 3.97 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.03 Other | | 0.1842 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59843 ave 59843 max 59843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59843 Ave neighs/atom = 515.888 Neighbor list builds = 146 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471399 -2215.7058 -2215.7058 1775.5981 -767.37997 747.93187 5346.2425 -2215.7058 0 1471400 -2215.7062 -2215.7062 -1210.7921 -1528.7285 -1159.729 -943.91877 -2215.7062 0 1471500 -2215.7139 -2215.7139 18.310271 13.607215 -46.482987 87.806586 -2215.7139 0 1471600 -2215.714 -2215.714 2.7944493 2.8126359 2.6040391 2.966673 -2215.714 0 1471700 -2215.714 -2215.714 1.2294785 -0.99462246 7.1739159 -2.490858 -2215.714 0 1471800 -2215.714 -2215.714 -0.49662184 -1.2371111 -0.16219328 -0.09056112 -2215.714 0 1471900 -2215.714 -2215.714 0.0015877306 0.0024706385 0.0053808992 -0.0030883458 -2215.714 0 1472000 -2215.714 -2215.714 0.00022851242 7.2313411e-05 -0.0015988222 0.002212046 -2215.714 0 1472100 -2215.714 -2215.714 1.9676842e-06 8.0030623e-07 2.5888582e-06 2.5138882e-06 -2215.714 0 1472129 -2215.714 -2215.714 -8.1937671e-07 -5.2299766e-07 -1.1521204e-06 -7.8301202e-07 -2215.714 0 Loop time of 3.60003 on 1 procs for 730 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 = -2215.70576977 -2215.71404879 -2215.71404879 Force two-norm initial, final = 5.4117 1.61629e-09 Force max component initial, final = 5.08271 1.09545e-09 Final line search alpha, max atom move = 1 1.09545e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6625 | 2.6625 | 2.6625 | 0.0 | 73.96 Neigh | 0.41991 | 0.41991 | 0.41991 | 0.0 | 11.66 Comm | 0.14773 | 0.14773 | 0.14773 | 0.0 | 4.10 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.03 Other | | 0.3687 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59785 ave 59785 max 59785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59785 Ave neighs/atom = 515.388 Neighbor list builds = 158 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472129 -2215.5768 -2215.5768 748.45452 -360.74419 304.80169 2301.3061 -2215.5768 0 1472200 -2215.5785 -2215.5785 -130.59311 -227.9906 -26.055861 -137.73286 -2215.5785 0 1472300 -2215.5785 -2215.5785 -31.148684 -74.165802 -26.707668 7.4274191 -2215.5785 0 1472400 -2215.5785 -2215.5785 -0.0034220153 -0.098526126 -0.10507759 0.19333767 -2215.5785 0 1472500 -2215.5785 -2215.5785 0.13857209 0.15882344 0.11941551 0.13747734 -2215.5785 0 1472600 -2215.5785 -2215.5785 -0.074129088 -0.063395295 -0.069938407 -0.089053562 -2215.5785 0 1472700 -2215.5785 -2215.5785 0.012778545 0.011830395 0.021344027 0.0051612144 -2215.5785 0 1472800 -2215.5785 -2215.5785 -0.0061304358 -0.068421564 0.0065921539 0.043438102 -2215.5785 0 1472900 -2215.5785 -2215.5785 -0.00021259551 -0.00039630474 -0.00054380844 0.00030232664 -2215.5785 0 1473000 -2215.5785 -2215.5785 -2.1508661e-06 -7.5428689e-07 -4.0282238e-06 -1.6700875e-06 -2215.5785 0 1473051 -2215.5785 -2215.5785 -5.7416993e-09 -9.1105816e-10 4.4543604e-08 -6.0857644e-08 -2215.5785 0 Loop time of 3.9115 on 1 procs for 922 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 = -2215.57678895 -2215.57848657 -2215.57848657 Force two-norm initial, final = 2.34027 7.76084e-11 Force max component initial, final = 2.18813 5.78646e-11 Final line search alpha, max atom move = 1 5.78646e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9722 | 2.9722 | 2.9722 | 0.0 | 75.99 Neigh | 0.2868 | 0.2868 | 0.2868 | 0.0 | 7.33 Comm | 0.18948 | 0.18948 | 0.18948 | 0.0 | 4.84 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.017324 | 0.017324 | 0.017324 | 0.0 | 0.44 Other | | 0.4454 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59769 ave 59769 max 59769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59769 Ave neighs/atom = 515.25 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473051 -2215.6247 -2215.6247 -238.65694 129.45189 -100.46902 -744.95368 -2215.6247 0 1473100 -2215.625 -2215.625 -27.616294 -58.576321 -9.2201998 -15.052362 -2215.625 0 1473200 -2215.625 -2215.625 -24.057162 5.9155759 -25.349167 -52.737896 -2215.625 0 1473300 -2215.6251 -2215.6251 4.2691338 11.552586 -1.1264235 2.3812387 -2215.6251 0 1473400 -2215.6251 -2215.6251 -0.0080276027 0.29314541 -1.1485821 0.8313539 -2215.6251 0 1473500 -2215.6251 -2215.6251 0.014147949 -0.34397338 -0.027889669 0.4143069 -2215.6251 0 1473600 -2215.6251 -2215.6251 0.10801521 0.13546065 0.15003514 0.038549831 -2215.6251 0 1473700 -2215.6251 -2215.6251 0.093670268 -0.12092974 0.11473184 0.28720871 -2215.6251 0 1473800 -2215.6251 -2215.6251 0.0024463067 -0.0026419192 0.0051052371 0.0048756021 -2215.6251 0 1473900 -2215.6251 -2215.6251 -2.8678468e-05 -0.00047498064 0.0015784469 -0.0011895017 -2215.6251 0 1473998 -2215.6251 -2215.6251 -3.4135625e-09 -7.3703357e-06 -1.688352e-05 2.4243615e-05 -2215.6251 0 Loop time of 4.25372 on 1 procs for 947 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 = -2215.624695 -2215.62505505 -2215.62505505 Force two-norm initial, final = 0.790807 2.96271e-08 Force max component initial, final = 0.708354 2.30526e-08 Final line search alpha, max atom move = 1 2.30526e-08 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4656 | 3.4656 | 3.4656 | 0.0 | 81.47 Neigh | 0.33702 | 0.33702 | 0.33702 | 0.0 | 7.92 Comm | 0.10983 | 0.10983 | 0.10983 | 0.0 | 2.58 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.03 Other | | 0.3399 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59753 ave 59753 max 59753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59753 Ave neighs/atom = 515.112 Neighbor list builds = 138 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473998 -2215.8493 -2215.8493 -1235.546 557.92397 -516.73947 -3747.8225 -2215.8493 0 1474000 -2215.8495 -2215.8495 -625.42247 -1026.7829 -834.68991 -14.794587 -2215.8495 0 1474100 -2215.8534 -2215.8534 -59.787377 -35.255542 -75.486501 -68.620087 -2215.8534 0 1474200 -2215.8535 -2215.8535 -1.8292908 5.5506232 -1.4395022 -9.5989935 -2215.8535 0 1474300 -2215.8535 -2215.8535 1.6137268 -5.8445234 4.3065035 6.3792004 -2215.8535 0 1474400 -2215.8535 -2215.8535 2.330315 6.7528256 0.97478206 -0.73666258 -2215.8535 0 1474500 -2215.8535 -2215.8535 1.4852019 -0.26761214 4.429849 0.29336894 -2215.8535 0 1474600 -2215.8535 -2215.8535 0.44432147 0.41628726 0.050158513 0.86651865 -2215.8535 0 1474700 -2215.8535 -2215.8535 0.4835233 0.41413407 0.52436573 0.51207009 -2215.8535 0 1474707 -2215.8535 -2215.8535 -0.29582031 -0.55767872 -0.20426755 -0.12551466 -2215.8535 0 Loop time of 3.16939 on 1 procs for 709 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 = -2215.84926118 -2215.85345272 -2215.85345272 Force two-norm initial, final = 3.7899 0.000615436 Force max component initial, final = 3.56363 0.000530219 Final line search alpha, max atom move = 1 0.000530219 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4591 | 2.4591 | 2.4591 | 0.0 | 77.59 Neigh | 0.29038 | 0.29038 | 0.29038 | 0.0 | 9.16 Comm | 0.089875 | 0.089875 | 0.089875 | 0.0 | 2.84 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.03 Other | | 0.3289 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 122 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474707 -2216.2504 -2216.2504 -2122.1074 1026.3408 -871.05775 -6521.6053 -2216.2504 0 1474800 -2216.2631 -2216.2631 27.338452 39.809223 -0.41420133 42.620334 -2216.2631 0 1474900 -2216.2632 -2216.2632 3.1006566 -10.990142 18.71913 1.5729818 -2216.2632 0 1475000 -2216.2632 -2216.2632 -1.1607304 -4.2513938 4.8995091 -4.1303066 -2216.2632 0 1475100 -2216.2632 -2216.2632 -1.3773007 -0.33252977 -2.4152516 -1.3841208 -2216.2632 0 1475200 -2216.2632 -2216.2632 -0.15200765 0.1143142 -0.0027187011 -0.56761845 -2216.2632 0 1475300 -2216.2632 -2216.2632 0.0039054147 0.00045855353 0.0036625216 0.0075951688 -2216.2632 0 1475400 -2216.2632 -2216.2632 0.00034616067 0.00021014722 0.00068070531 0.00014762948 -2216.2632 0 1475500 -2216.2632 -2216.2632 4.5557402e-08 3.3795755e-07 1.8651999e-07 -3.8780534e-07 -2216.2632 0 1475504 -2216.2632 -2216.2632 -1.7339595e-07 -1.6282765e-06 -6.1793087e-07 1.7260195e-06 -2216.2632 0 Loop time of 3.16056 on 1 procs for 797 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 = -2216.25040425 -2216.26321687 -2216.26321687 Force two-norm initial, final = 6.59899 2.40853e-09 Force max component initial, final = 6.20057 1.64107e-09 Final line search alpha, max atom move = 1 1.64107e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2121 | 2.2121 | 2.2121 | 0.0 | 69.99 Neigh | 0.487 | 0.487 | 0.487 | 0.0 | 15.41 Comm | 0.14243 | 0.14243 | 0.14243 | 0.0 | 4.51 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.020587 | 0.020587 | 0.020587 | 0.0 | 0.65 Other | | 0.2983 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 164 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475504 -2216.8259 -2216.8259 -3090.9562 1269.9842 -1289.6902 -9253.1626 -2216.8259 0 1475600 -2216.8515 -2216.8515 -27.537802 135.93401 -87.278429 -131.26899 -2216.8515 0 1475700 -2216.8518 -2216.8518 -16.14453 -9.5323611 -23.357043 -15.544186 -2216.8518 0 1475800 -2216.8518 -2216.8518 -3.4338158 -4.2132449 -3.6098367 -2.4783658 -2216.8518 0 1475900 -2216.8518 -2216.8518 -2.1576265 -1.1220885 -0.09157828 -5.2592128 -2216.8518 0 1476000 -2216.8518 -2216.8518 0.15111461 0.033992538 0.76378802 -0.34443672 -2216.8518 0 1476100 -2216.8518 -2216.8518 0.13112889 -0.051295554 -0.012572226 0.45725444 -2216.8518 0 1476200 -2216.8518 -2216.8518 0.0007344869 -0.015021476 0.0056360628 0.011588874 -2216.8518 0 1476300 -2216.8518 -2216.8518 -2.3347615e-05 -1.0187908e-05 -5.3776036e-05 -6.0789024e-06 -2216.8518 0 1476355 -2216.8518 -2216.8518 -9.2872752e-08 2.2149634e-06 -2.1344454e-06 -3.5913629e-07 -2216.8518 0 Loop time of 4.18183 on 1 procs for 851 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 = -2216.8259053 -2216.85184531 -2216.85184531 Force two-norm initial, final = 9.34006 5.05675e-09 Force max component initial, final = 8.79633 2.10508e-09 Final line search alpha, max atom move = 1 2.10508e-09 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1431 | 3.1431 | 3.1431 | 0.0 | 75.16 Neigh | 0.45874 | 0.45874 | 0.45874 | 0.0 | 10.97 Comm | 0.1412 | 0.1412 | 0.1412 | 0.0 | 3.38 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0011485 | 0.0011485 | 0.0011485 | 0.0 | 0.03 Other | | 0.4374 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59753 ave 59753 max 59753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59753 Ave neighs/atom = 515.112 Neighbor list builds = 174 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476355 -2217.5695 -2217.5695 -3899.1329 1610.9482 -1639.0545 -11669.292 -2217.5695 0 1476400 -2217.6089 -2217.6089 -872.20678 -620.64044 -100.04938 -1895.9305 -2217.6089 0 1476500 -2217.6116 -2217.6116 -87.008349 -136.9209 99.192423 -223.29657 -2217.6116 0 1476600 -2217.6116 -2217.6116 -14.327348 -33.353117 3.1012345 -12.730162 -2217.6116 0 1476700 -2217.6116 -2217.6116 -2.5651075 2.5209623 -6.1955328 -4.0207519 -2217.6116 0 1476800 -2217.6116 -2217.6116 -2.3816147 -1.9372188 -1.0843843 -4.1232411 -2217.6116 0 1476896 -2217.6116 -2217.6116 -0.81701454 -0.57597019 -0.52747753 -1.3475959 -2217.6116 0 Loop time of 2.70051 on 1 procs for 541 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 = -2217.56945227 -2217.61160969 -2217.61160969 Force two-norm initial, final = 11.7849 0.00177533 Force max component initial, final = 11.0908 0.00128081 Final line search alpha, max atom move = 1 0.00128081 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9183 | 1.9183 | 1.9183 | 0.0 | 71.04 Neigh | 0.47585 | 0.47585 | 0.47585 | 0.0 | 17.62 Comm | 0.13611 | 0.13611 | 0.13611 | 0.0 | 5.04 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.03 Other | | 0.1694 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59755 ave 59755 max 59755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59755 Ave neighs/atom = 515.129 Neighbor list builds = 186 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476896 -2218.465 -2218.465 -4573.7469 1975.2803 -1996.2789 -13700.242 -2218.465 0 1476900 -2218.4988 -2218.4988 2177.8789 4582.818 10507.051 -8556.2324 -2218.4988 0 1477000 -2218.5237 -2218.5237 12.910942 -41.836185 -75.135074 155.70408 -2218.5237 0 1477100 -2218.5244 -2218.5244 -7.596022 -14.072992 1.0260192 -9.7410935 -2218.5244 0 1477200 -2218.5244 -2218.5244 -6.9811139 -4.8903044 -8.548124 -7.5049134 -2218.5244 0 1477300 -2218.5244 -2218.5244 2.2641332 4.2555787 0.24990783 2.2869131 -2218.5244 0 1477400 -2218.5244 -2218.5244 -0.54516624 -0.045491737 -0.72336163 -0.86664534 -2218.5244 0 1477500 -2218.5244 -2218.5244 -0.049132247 0.026479268 -0.019654135 -0.15422187 -2218.5244 0 1477524 -2218.5244 -2218.5244 -0.08028806 -0.052712006 -0.088824737 -0.099327438 -2218.5244 0 Loop time of 2.54118 on 1 procs for 628 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.46498807 -2218.52436254 -2218.52436254 Force two-norm initial, final = 13.8597 0.000143202 Force max component initial, final = 13.0175 9.43804e-05 Final line search alpha, max atom move = 1 9.43804e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6761 | 1.6761 | 1.6761 | 0.0 | 65.96 Neigh | 0.48658 | 0.48658 | 0.48658 | 0.0 | 19.15 Comm | 0.10279 | 0.10279 | 0.10279 | 0.0 | 4.05 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.03 Other | | 0.2748 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 206 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477524 -2219.4785 -2219.4785 -5130.796 2224.0352 -2426.3005 -15190.123 -2219.4785 0 1477600 -2219.5507 -2219.5507 898.54502 118.72752 1009.3222 1567.5853 -2219.5507 0 1477700 -2219.5521 -2219.5521 6.4590167 -105.79604 17.115519 108.05757 -2219.5521 0 1477800 -2219.5522 -2219.5522 3.2736545 27.048851 -34.00048 16.772593 -2219.5522 0 1477900 -2219.5522 -2219.5522 -2.057198 -0.94693193 -3.1852234 -2.0394386 -2219.5522 0 1478000 -2219.5522 -2219.5522 0.14897067 -0.43146869 -0.56256506 1.4409458 -2219.5522 0 1478100 -2219.5522 -2219.5522 -0.40927398 -1.291272 0.11803119 -0.054581119 -2219.5522 0 1478200 -2219.5522 -2219.5522 0.074468514 -0.047760606 0.11316816 0.15799798 -2219.5522 0 1478300 -2219.5522 -2219.5522 -0.00010034485 -0.000117347 -5.9118655e-05 -0.00012456891 -2219.5522 0 1478400 -2219.5522 -2219.5522 7.7519179e-07 2.8116439e-06 1.9476409e-06 -2.4337095e-06 -2219.5522 0 1478451 -2219.5522 -2219.5522 -7.6058017e-08 7.7380818e-08 -2.550366e-07 -5.0518265e-08 -2219.5522 0 Loop time of 3.70898 on 1 procs for 927 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 = -2219.4784962 -2219.55215661 -2219.55215661 Force two-norm initial, final = 15.3989 3.74778e-10 Force max component initial, final = 14.4285 2.42179e-10 Final line search alpha, max atom move = 1 2.42179e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5991 | 2.5991 | 2.5991 | 0.0 | 70.07 Neigh | 0.59371 | 0.59371 | 0.59371 | 0.0 | 16.01 Comm | 0.12059 | 0.12059 | 0.12059 | 0.0 | 3.25 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.03 Other | | 0.3944 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 242 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478451 -2220.5431 -2220.5431 -5315.5487 2407.2538 -2716.294 -15637.606 -2220.5431 0 1478500 -2220.6184 -2220.6184 -2726.7606 -1064.9442 -2073.446 -5041.8917 -2220.6184 0 1478600 -2220.6218 -2220.6218 45.330653 38.466234 51.330176 46.195548 -2220.6218 0 1478700 -2220.6218 -2220.6218 -7.3278892 -38.991813 21.144533 -4.1363876 -2220.6218 0 1478800 -2220.6218 -2220.6218 4.0641904 11.968938 -10.179293 10.402926 -2220.6218 0 1478900 -2220.6218 -2220.6218 0.17922148 1.8015555 1.0250163 -2.2889074 -2220.6218 0 1478981 -2220.6218 -2220.6218 0.20534459 0.28497005 0.17018185 0.16088188 -2220.6218 0 Loop time of 2.10769 on 1 procs for 530 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 = -2220.54306664 -2220.62183143 -2220.62183143 Force two-norm initial, final = 15.9007 0.000353222 Force max component initial, final = 14.8483 0.000270454 Final line search alpha, max atom move = 1 0.000270454 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4142 | 1.4142 | 1.4142 | 0.0 | 67.10 Neigh | 0.45189 | 0.45189 | 0.45189 | 0.0 | 21.44 Comm | 0.093751 | 0.093751 | 0.093751 | 0.0 | 4.45 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.03 Other | | 0.1472 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 194 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478981 -2221.5456 -2221.5456 -4870.2501 2582.4659 -2849.8252 -14343.391 -2221.5456 0 1479000 -2221.6042 -2221.6042 -446.97113 -316.66468 -1346.7328 322.48407 -2221.6042 0 1479100 -2221.6124 -2221.6124 -394.11322 -1616.9176 -233.43144 668.00942 -2221.6124 0 1479200 -2221.6129 -2221.6129 -19.588262 52.939683 -25.716402 -85.988067 -2221.6129 0 1479300 -2221.6129 -2221.6129 -12.860429 -1.8559109 -18.08819 -18.637187 -2221.6129 0 1479400 -2221.6129 -2221.6129 -0.71259571 0.54541458 -1.4908219 -1.1923798 -2221.6129 0 1479500 -2221.6129 -2221.6129 -0.052497029 -0.026948928 -0.041065666 -0.089476492 -2221.6129 0 1479508 -2221.6129 -2221.6129 0.083463029 0.063637863 -0.076508468 0.26325969 -2221.6129 0 Loop time of 2.09706 on 1 procs for 527 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.54560285 -2221.61293144 -2221.61293144 Force two-norm initial, final = 14.709 0.00027034 Force max component initial, final = 13.6146 0.000249901 Final line search alpha, max atom move = 1 0.000249901 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4004 | 1.4004 | 1.4004 | 0.0 | 66.78 Neigh | 0.43255 | 0.43255 | 0.43255 | 0.0 | 20.63 Comm | 0.13864 | 0.13864 | 0.13864 | 0.0 | 6.61 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.03 Other | | 0.1247 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 226 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479508 -2222.3144 -2222.3144 -3668.2456 2592.3018 -2832.6465 -10764.392 -2222.3144 0 1479600 -2222.3531 -2222.3531 -231.52503 -111.97257 -304.23629 -278.36625 -2222.3531 0 1479700 -2222.3534 -2222.3534 28.103496 18.789452 55.546253 9.9747809 -2222.3534 0 1479800 -2222.3534 -2222.3534 -10.277647 -49.738191 -22.533066 41.438317 -2222.3534 0 1479900 -2222.3534 -2222.3534 -0.16968028 11.232153 -14.15473 2.413537 -2222.3534 0 1480000 -2222.3534 -2222.3534 -0.72585579 -2.4361121 -2.2407129 2.4992576 -2222.3534 0 1480089 -2222.3534 -2222.3534 0.01115282 -0.26245809 0.018121 0.27779555 -2222.3534 0 Loop time of 2.69143 on 1 procs for 581 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 = -2222.31444281 -2222.35338358 -2222.35338358 Force two-norm initial, final = 11.3115 0.000479262 Force max component initial, final = 10.2143 0.000263614 Final line search alpha, max atom move = 1 0.000263614 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5069 | 1.5069 | 1.5069 | 0.0 | 55.99 Neigh | 0.76765 | 0.76765 | 0.76765 | 0.0 | 28.52 Comm | 0.19095 | 0.19095 | 0.19095 | 0.0 | 7.09 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.02 Other | | 0.2251 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 296 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480089 -2222.6469 -2222.6469 -1475.2874 2534.7846 -2443.0717 -4517.5752 -2222.6469 0 1480100 -2222.6537 -2222.6537 132.35486 325.48089 -659.63404 731.21774 -2222.6537 0 1480200 -2222.6552 -2222.6552 -69.228092 -185.51954 -11.213359 -10.951381 -2222.6552 0 1480300 -2222.6553 -2222.6553 62.845137 65.175707 63.662599 59.697104 -2222.6553 0 1480400 -2222.6553 -2222.6553 -22.196565 -9.801557 -27.562194 -29.225944 -2222.6553 0 1480500 -2222.6553 -2222.6553 -0.44794281 -0.6859023 -1.2239316 0.56600548 -2222.6553 0 1480600 -2222.6553 -2222.6553 0.6805073 0.68484651 0.0391127 1.3175627 -2222.6553 0 1480607 -2222.6553 -2222.6553 -0.26303697 0.2764506 -0.047599379 -1.0179621 -2222.6553 0 Loop time of 2.11583 on 1 procs for 518 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 = -2222.64690747 -2222.6552918 -2222.6552918 Force two-norm initial, final = 5.63591 0.00109804 Force max component initial, final = 4.28571 0.000965745 Final line search alpha, max atom move = 1 0.000965745 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4008 | 1.4008 | 1.4008 | 0.0 | 66.21 Neigh | 0.41455 | 0.41455 | 0.41455 | 0.0 | 19.59 Comm | 0.13008 | 0.13008 | 0.13008 | 0.0 | 6.15 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.03 Other | | 0.1696 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 210 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480607 -2222.3873 -2222.3873 1389.8343 2129.2882 -1798.3747 3838.5894 -2222.3873 0 1480700 -2222.3937 -2222.3937 -9.1946764 -118.62126 39.918771 51.118458 -2222.3937 0 1480800 -2222.3938 -2222.3938 -1.8608523 -24.362768 27.175045 -8.3948336 -2222.3938 0 1480900 -2222.3938 -2222.3938 -27.60918 -32.922219 -12.185331 -37.71999 -2222.3938 0 1481000 -2222.3938 -2222.3938 0.90665155 -3.6224016 2.6537161 3.6886402 -2222.3938 0 1481100 -2222.3938 -2222.3938 -0.2022754 -0.14542698 -0.28795549 -0.17344373 -2222.3938 0 1481200 -2222.3938 -2222.3938 0.064886612 0.061614861 0.079067798 0.053977177 -2222.3938 0 1481300 -2222.3938 -2222.3938 -0.010125155 -0.0034391353 -0.0027947419 -0.024141588 -2222.3938 0 1481400 -2222.3938 -2222.3938 -0.00027640292 0.0014432904 -0.0028283984 0.0005558992 -2222.3938 0 1481472 -2222.3938 -2222.3938 -5.1329744e-05 0.00098765801 -0.00051041527 -0.00063123196 -2222.3938 0 Loop time of 3.49296 on 1 procs for 865 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.38732301 -2222.39381886 -2222.39381886 Force two-norm initial, final = 4.7081 1.25926e-06 Force max component initial, final = 3.64125 9.36904e-07 Final line search alpha, max atom move = 1 9.36904e-07 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5313 | 2.5313 | 2.5313 | 0.0 | 72.47 Neigh | 0.50911 | 0.50911 | 0.50911 | 0.0 | 14.58 Comm | 0.18837 | 0.18837 | 0.18837 | 0.0 | 5.39 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.03 Other | | 0.263 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59766 ave 59766 max 59766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59766 Ave neighs/atom = 515.224 Neighbor list builds = 228 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481472 -2221.5362 -2221.5362 4476.3394 1564.6006 -912.19788 12776.616 -2221.5362 0 1481500 -2221.5801 -2221.5801 -648.85046 -396.14121 -861.46672 -688.94345 -2221.5801 0 1481600 -2221.5844 -2221.5844 112.85299 -69.235908 363.84883 43.946039 -2221.5844 0 1481700 -2221.5845 -2221.5845 -83.207665 -87.319256 -78.837025 -83.466715 -2221.5845 0 1481800 -2221.5845 -2221.5845 -35.846458 -9.2741092 -48.595072 -49.670194 -2221.5845 0 1481900 -2221.5845 -2221.5845 -1.367833 -2.2661973 -1.1332074 -0.70409437 -2221.5845 0 1482000 -2221.5845 -2221.5845 -0.44695262 -0.11980812 -0.42392293 -0.79712681 -2221.5845 0 1482079 -2221.5845 -2221.5845 0.0036156814 -0.32891691 0.041428108 0.29833584 -2221.5845 0 Loop time of 2.44102 on 1 procs for 607 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 = -2221.53620048 -2221.58451502 -2221.58451502 Force two-norm initial, final = 12.8418 0.000527461 Force max component initial, final = 12.1207 0.000312121 Final line search alpha, max atom move = 1 0.000312121 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7595 | 1.7595 | 1.7595 | 0.0 | 72.08 Neigh | 0.33838 | 0.33838 | 0.33838 | 0.0 | 13.86 Comm | 0.11549 | 0.11549 | 0.11549 | 0.0 | 4.73 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.03 Other | | 0.2267 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59766 ave 59766 max 59766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59766 Ave neighs/atom = 515.224 Neighbor list builds = 197 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482079 -2220.2669 -2220.2669 6857.8214 722.97738 -71.320793 19921.808 -2220.2669 0 1482100 -2220.3648 -2220.3648 -695.7365 -559.2224 -891.3774 -636.60969 -2220.3648 0 1482200 -2220.3761 -2220.3761 -80.791074 34.027402 -721.43766 445.03704 -2220.3761 0 1482300 -2220.3764 -2220.3764 12.849522 46.397561 -24.517943 16.668948 -2220.3764 0 1482400 -2220.3764 -2220.3764 -9.9555778 4.8703915 -11.578492 -23.158633 -2220.3764 0 1482500 -2220.3764 -2220.3764 0.34738437 0.43090234 -1.7371993 2.3484501 -2220.3764 0 1482600 -2220.3764 -2220.3764 1.4798252 1.8035973 1.3027957 1.3330825 -2220.3764 0 1482700 -2220.3764 -2220.3764 -0.19376603 -0.23201274 -0.1939091 -0.15537624 -2220.3764 0 1482800 -2220.3764 -2220.3764 -0.011962363 -0.010889829 -0.0099488187 -0.015048441 -2220.3764 0 1482891 -2220.3764 -2220.3764 -0.00012344605 -0.00054017104 0.0003810885 -0.00021125562 -2220.3764 0 Loop time of 3.75487 on 1 procs for 812 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 = -2220.26689402 -2220.37638563 -2220.37638563 Force two-norm initial, final = 19.8304 8.20008e-07 Force max component initial, final = 18.9039 5.12819e-07 Final line search alpha, max atom move = 1 5.12819e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6046 | 2.6046 | 2.6046 | 0.0 | 69.37 Neigh | 0.57484 | 0.57484 | 0.57484 | 0.0 | 15.31 Comm | 0.1423 | 0.1423 | 0.1423 | 0.0 | 3.79 Output | 0.015858 | 0.015858 | 0.015858 | 0.0 | 0.42 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.03 Other | | 0.4162 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59764 ave 59764 max 59764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59764 Ave neighs/atom = 515.207 Neighbor list builds = 258 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482891 -2218.8113 -2218.8113 8248.9558 -30.592647 440.87509 24336.585 -2218.8113 0 1482900 -2218.9328 -2218.9328 -4806.2584 -4697.2787 -14401.13 4679.6332 -2218.9328 0 1483000 -2218.9654 -2218.9654 -272.49286 -62.262851 -783.92607 28.710345 -2218.9654 0 1483100 -2218.9661 -2218.9661 9.134199 -42.584871 9.0652328 60.922236 -2218.9661 0 1483200 -2218.9661 -2218.9661 2.0729017 1.3727159 3.8035683 1.0424211 -2218.9661 0 1483300 -2218.9661 -2218.9661 -11.042413 -8.6182809 -8.1323202 -16.376637 -2218.9661 0 1483400 -2218.9661 -2218.9661 -0.60288756 -0.59169285 -0.59811594 -0.6188539 -2218.9661 0 1483500 -2218.9661 -2218.9661 -0.078062458 -0.19709969 -0.29071524 0.25362756 -2218.9661 0 1483600 -2218.9661 -2218.9661 0.027606919 -0.24156532 0.18623735 0.13814873 -2218.9661 0 1483676 -2218.9661 -2218.9661 -0.00088016792 -0.0055838837 -0.0026704319 0.0056138118 -2218.9661 0 Loop time of 3.87827 on 1 procs for 785 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 = -2218.8112809 -2218.96613884 -2218.96613884 Force two-norm initial, final = 24.1811 3.05738e-05 Force max component initial, final = 23.102 5.79552e-06 Final line search alpha, max atom move = 1 5.79552e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.737 | 2.737 | 2.737 | 0.0 | 70.57 Neigh | 0.64269 | 0.64269 | 0.64269 | 0.0 | 16.57 Comm | 0.19091 | 0.19091 | 0.19091 | 0.0 | 4.92 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.03 Other | | 0.3063 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59760 ave 59760 max 59760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59760 Ave neighs/atom = 515.172 Neighbor list builds = 243 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483676 -2217.3528 -2217.3528 8529.1231 -795.66087 779.89269 25603.137 -2217.3528 0 1483700 -2217.5039 -2217.5039 -2534.0071 -5375.795 -981.88624 -1244.3401 -2217.5039 0 1483800 -2217.5198 -2217.5198 -25.196492 190.00778 -249.48157 -16.11569 -2217.5198 0 1483900 -2217.5202 -2217.5202 -110.28994 -69.270502 -187.66743 -73.931874 -2217.5202 0 1484000 -2217.5203 -2217.5203 -8.9518087 -29.920448 5.055682 -1.9906598 -2217.5203 0 1484100 -2217.5203 -2217.5203 -3.4436275 -4.3164694 -3.7449233 -2.2694898 -2217.5203 0 1484200 -2217.5203 -2217.5203 -1.061751 -0.94034219 -2.1693136 -0.075597208 -2217.5203 0 1484266 -2217.5203 -2217.5203 0.000325161 0.0016513035 0.00030873902 -0.00098455953 -2217.5203 0 Loop time of 3.15193 on 1 procs for 590 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 = -2217.35280716 -2217.52025323 -2217.52025323 Force two-norm initial, final = 25.4477 4.452e-06 Force max component initial, final = 24.3157 1.56925e-06 Final line search alpha, max atom move = 1 1.56925e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0068 | 2.0068 | 2.0068 | 0.0 | 63.67 Neigh | 0.68864 | 0.68864 | 0.68864 | 0.0 | 21.85 Comm | 0.10132 | 0.10132 | 0.10132 | 0.0 | 3.21 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.02 Other | | 0.3542 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59768 ave 59768 max 59768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59768 Ave neighs/atom = 515.241 Neighbor list builds = 235 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484266 -2215.9947 -2215.9947 8223.9794 -1168.8319 906.73102 24934.039 -2215.9947 0 1484300 -2216.1417 -2216.1417 -1055.5134 -692.10644 -2568.7721 94.338432 -2216.1417 0 1484400 -2216.1499 -2216.1499 -9.5736646 -72.479667 45.094976 -1.3363019 -2216.1499 0 1484500 -2216.1503 -2216.1503 -22.662932 -53.902424 -19.37803 5.2916584 -2216.1503 0 1484600 -2216.1504 -2216.1504 4.7918248 4.1469386 7.376932 2.8516037 -2216.1504 0 1484700 -2216.1504 -2216.1504 5.1102182 -2.1481621 12.3784 5.1004164 -2216.1504 0 1484800 -2216.1504 -2216.1504 -1.3195787 -4.262228 -2.0944311 2.397923 -2216.1504 0 1484900 -2216.1504 -2216.1504 -0.67027743 -0.87186483 -2.0945077 0.95554024 -2216.1504 0 1485000 -2216.1504 -2216.1504 -0.0122754 0.0025310944 -0.03487073 -0.0044865639 -2216.1504 0 1485061 -2216.1504 -2216.1504 0.0011850889 -0.007698547 0.0053119457 0.0059418681 -2216.1504 0 Loop time of 3.45179 on 1 procs for 795 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 = -2215.99468323 -2216.15036863 -2216.15036863 Force two-norm initial, final = 24.7767 1.34252e-05 Force max component initial, final = 23.6921 7.3195e-06 Final line search alpha, max atom move = 1 7.3195e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2864 | 2.2864 | 2.2864 | 0.0 | 66.24 Neigh | 0.78499 | 0.78499 | 0.78499 | 0.0 | 22.74 Comm | 0.11021 | 0.11021 | 0.11021 | 0.0 | 3.19 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.03 Other | | 0.2689 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59780 ave 59780 max 59780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59780 Ave neighs/atom = 515.345 Neighbor list builds = 228 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485061 -2214.7899 -2214.7899 7412.1061 -1443.4254 890.23991 22789.504 -2214.7899 0 1485100 -2214.9131 -2214.9131 -82.665615 1640.9188 -1593.8075 -295.10814 -2214.9131 0 1485200 -2214.9194 -2214.9194 60.526122 345.07515 -133.36234 -30.134449 -2214.9194 0 1485300 -2214.9195 -2214.9195 13.360109 41.336041 0.95512953 -2.2108441 -2214.9195 0 1485400 -2214.9195 -2214.9195 -0.86768359 -3.1111695 3.7071012 -3.1989824 -2214.9195 0 1485500 -2214.9195 -2214.9195 -0.99549217 -0.4619936 -1.619857 -0.90462588 -2214.9195 0 1485600 -2214.9195 -2214.9195 0.011529466 0.014962349 0.0098919339 0.0097341151 -2214.9195 0 1485700 -2214.9195 -2214.9195 0.0003014013 0.00050218254 0.00061665968 -0.00021463831 -2214.9195 0 1485728 -2214.9195 -2214.9195 0.00020110363 0.00037441441 -0.0001172775 0.00034617398 -2214.9195 0 Loop time of 3.48148 on 1 procs for 667 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 = -2214.78994132 -2214.91947475 -2214.91947475 Force two-norm initial, final = 22.6541 5.01111e-07 Force max component initial, final = 21.6653 3.5614e-07 Final line search alpha, max atom move = 1 3.5614e-07 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3899 | 2.3899 | 2.3899 | 0.0 | 68.64 Neigh | 0.66711 | 0.66711 | 0.66711 | 0.0 | 19.16 Comm | 0.1149 | 0.1149 | 0.1149 | 0.0 | 3.30 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.02 Other | | 0.3086 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 217 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 : 1485728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485728 -2213.7581 -2213.7581 6347.1498 -1542.6826 766.02282 19818.109 -2213.7581 0 1485800 -2213.8549 -2213.8549 96.284782 -292.92181 185.45468 396.32147 -2213.8549 0 1485900 -2213.8573 -2213.8573 -72.051356 -320.69001 -65.652108 170.18805 -2213.8573 0 1486000 -2213.8573 -2213.8573 -4.4010337 -6.0272199 0.68710438 -7.8629855 -2213.8573 0 1486100 -2213.8574 -2213.8574 -4.4662366 4.0172238 -23.878282 6.4623481 -2213.8574 0 1486200 -2213.8574 -2213.8574 0.16517317 -1.1217532 -3.7404581 5.3577309 -2213.8574 0 1486300 -2213.8574 -2213.8574 0.025891648 0.063185759 0.28998306 -0.27549388 -2213.8574 0 1486400 -2213.8574 -2213.8574 -0.69650229 -1.0084049 -0.22779256 -0.85330938 -2213.8574 0 1486500 -2213.8574 -2213.8574 -0.017397672 0.25140695 -0.29029549 -0.013304479 -2213.8574 0 1486600 -2213.8574 -2213.8574 -0.0017420994 -0.017137412 0.010169777 0.0017413366 -2213.8574 0 1486626 -2213.8574 -2213.8574 -0.0036898364 0.0092897423 -0.012624624 -0.0077346278 -2213.8574 0 Loop time of 3.86907 on 1 procs for 898 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 = -2213.75811817 -2213.857356 -2213.857356 Force two-norm initial, final = 19.7166 1.74472e-05 Force max component initial, final = 18.8493 1.2012e-05 Final line search alpha, max atom move = 1 1.2012e-05 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6928 | 2.6928 | 2.6928 | 0.0 | 69.60 Neigh | 0.65595 | 0.65595 | 0.65595 | 0.0 | 16.95 Comm | 0.19398 | 0.19398 | 0.19398 | 0.0 | 5.01 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.03 Other | | 0.325 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59774 ave 59774 max 59774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59774 Ave neighs/atom = 515.293 Neighbor list builds = 245 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486626 -2212.9024 -2212.9024 5322.6875 -1392.3465 699.97183 16660.437 -2212.9024 0 1486700 -2212.9711 -2212.9711 351.88127 1335.8882 -1086.3354 806.09095 -2212.9711 0 1486800 -2212.9728 -2212.9728 -6.0907451 -11.779811 -4.6492413 -1.8431833 -2212.9728 0 1486900 -2212.9728 -2212.9728 -5.8085994 20.871394 -40.477069 2.1798768 -2212.9728 0 1487000 -2212.9728 -2212.9728 0.63612683 -0.35770292 2.8003301 -0.53424672 -2212.9728 0 1487100 -2212.9728 -2212.9728 -0.7929859 -2.6261591 0.93296387 -0.68576246 -2212.9728 0 1487200 -2212.9728 -2212.9728 -0.11733167 0.25087887 -0.60576138 0.0028875059 -2212.9728 0 1487300 -2212.9728 -2212.9728 0.64602732 0.18018097 1.1759426 0.58195837 -2212.9728 0 1487400 -2212.9728 -2212.9728 -0.17412929 0.22984535 -0.11491759 -0.63731562 -2212.9728 0 1487500 -2212.9728 -2212.9728 -0.00756205 0.017695862 -0.046923479 0.0065414673 -2212.9728 0 1487600 -2212.9728 -2212.9728 -0.004395795 0.0088609499 -0.016553181 -0.0054951535 -2212.9728 0 1487700 -2212.9728 -2212.9728 -0.0007664432 0.0014596702 0.0081867349 -0.011945735 -2212.9728 0 1487800 -2212.9728 -2212.9728 -1.2124338e-05 -5.262441e-05 3.7835182e-06 1.2467876e-05 -2212.9728 0 1487808 -2212.9728 -2212.9728 -0.00018371186 -0.0020735916 0.00068880803 0.00083364797 -2212.9728 0 Loop time of 4.42743 on 1 procs for 1182 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 = -2212.90236881 -2212.9727839 -2212.9727839 Force two-norm initial, final = 16.5768 2.23812e-06 Force max component initial, final = 15.8527 1.97385e-06 Final line search alpha, max atom move = 1 1.97385e-06 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2973 | 3.2973 | 3.2973 | 0.0 | 74.47 Neigh | 0.54039 | 0.54039 | 0.54039 | 0.0 | 12.21 Comm | 0.10846 | 0.10846 | 0.10846 | 0.0 | 2.45 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.01 Modify | 0.0015306 | 0.0015306 | 0.0015306 | 0.0 | 0.03 Other | | 0.4794 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59713 ave 59713 max 59713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59713 Ave neighs/atom = 514.767 Neighbor list builds = 178 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 : 1487808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487808 -2212.2191 -2212.2191 4217.1188 -1246.6429 565.43176 13332.568 -2212.2191 0 1487900 -2212.2641 -2212.2641 868.46373 1167.3252 47.766732 1390.2993 -2212.2641 0 1488000 -2212.2649 -2212.2649 -19.712273 69.250998 -47.90371 -80.484107 -2212.2649 0 1488100 -2212.2649 -2212.2649 -2.2691451 -6.1770626 5.8215828 -6.4519555 -2212.2649 0 1488200 -2212.2649 -2212.2649 4.6662952 7.9100135 4.8685067 1.2203653 -2212.2649 0 1488300 -2212.2649 -2212.2649 -0.2058755 -0.41127013 -0.19869008 -0.007666284 -2212.2649 0 1488400 -2212.2649 -2212.2649 -0.1976694 -0.60613589 0.053554953 -0.040427254 -2212.2649 0 1488500 -2212.2649 -2212.2649 -0.019758647 0.026481842 -0.073309017 -0.012448765 -2212.2649 0 1488600 -2212.2649 -2212.2649 -0.00023125542 -0.00038841978 -0.00040665627 0.00010130979 -2212.2649 0 1488608 -2212.2649 -2212.2649 8.2501097e-07 -9.1957174e-06 -4.1771887e-06 1.5847939e-05 -2212.2649 0 Loop time of 4.26345 on 1 procs for 800 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 = -2212.21905047 -2212.26488612 -2212.26488612 Force two-norm initial, final = 13.2757 2.84859e-08 Force max component initial, final = 12.6907 1.5085e-08 Final line search alpha, max atom move = 1 1.5085e-08 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9451 | 2.9451 | 2.9451 | 0.0 | 69.08 Neigh | 0.82408 | 0.82408 | 0.82408 | 0.0 | 19.33 Comm | 0.18932 | 0.18932 | 0.18932 | 0.0 | 4.44 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.03 Other | | 0.3036 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 215 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488608 -2211.7038 -2211.7038 3172.0841 -981.27478 411.68928 10085.838 -2211.7038 0 1488700 -2211.7303 -2211.7303 141.44782 530.60868 314.10568 -420.37089 -2211.7303 0 1488800 -2211.7304 -2211.7304 -1.1634907 -53.136827 62.082541 -12.436187 -2211.7304 0 1488900 -2211.7304 -2211.7304 -1.1800741 -0.43255178 4.2100747 -7.3177453 -2211.7304 0 1489000 -2211.7305 -2211.7305 1.0316297 -2.673082 0.044892439 5.7230786 -2211.7305 0 1489100 -2211.7305 -2211.7305 -0.98130023 -1.5239046 -0.35201957 -1.0679765 -2211.7305 0 1489200 -2211.7305 -2211.7305 -0.0065764356 -0.065071567 0.025816454 0.019525807 -2211.7305 0 1489238 -2211.7305 -2211.7305 0.084662109 0.15445239 0.068584877 0.030949056 -2211.7305 0 Loop time of 3.60362 on 1 procs for 630 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 = -2211.70384748 -2211.73045103 -2211.73045103 Force two-norm initial, final = 10.043 0.000177621 Force max component initial, final = 9.60312 0.000147097 Final line search alpha, max atom move = 1 0.000147097 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.438 | 2.438 | 2.438 | 0.0 | 67.65 Neigh | 0.62883 | 0.62883 | 0.62883 | 0.0 | 17.45 Comm | 0.16115 | 0.16115 | 0.16115 | 0.0 | 4.47 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.02 Other | | 0.3746 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59697 ave 59697 max 59697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59697 Ave neighs/atom = 514.629 Neighbor list builds = 248 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489238 -2211.3519 -2211.3519 2134.1624 -779.29703 271.79299 6909.9914 -2211.3519 0 1489300 -2211.3642 -2211.3642 4.4725039 -1.8400524 19.167751 -3.9101868 -2211.3642 0 1489400 -2211.3645 -2211.3645 22.692579 42.219449 17.608204 8.2500853 -2211.3645 0 1489500 -2211.3645 -2211.3645 -1.5432498 -1.5787619 -1.8860363 -1.1649513 -2211.3645 0 1489600 -2211.3645 -2211.3645 -1.2637665 -1.4851447 -1.0702345 -1.2359202 -2211.3645 0 1489700 -2211.3645 -2211.3645 -0.55392194 -1.1139698 -0.11085263 -0.43694337 -2211.3645 0 1489800 -2211.3645 -2211.3645 -0.13133839 -0.12121076 -0.36432801 0.091523602 -2211.3645 0 1489822 -2211.3645 -2211.3645 0.044688236 0.19851454 0.50577026 -0.57022009 -2211.3645 0 Loop time of 2.91165 on 1 procs for 584 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 = -2211.35187417 -2211.3645369 -2211.3645369 Force two-norm initial, final = 6.88867 0.000763283 Force max component initial, final = 6.58077 0.000543052 Final line search alpha, max atom move = 1 0.000543052 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8776 | 1.8776 | 1.8776 | 0.0 | 64.49 Neigh | 0.52223 | 0.52223 | 0.52223 | 0.0 | 17.94 Comm | 0.11507 | 0.11507 | 0.11507 | 0.0 | 3.95 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.02 Other | | 0.3958 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59670 ave 59670 max 59670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59670 Ave neighs/atom = 514.397 Neighbor list builds = 186 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489822 -2211.1595 -2211.1595 1179.1935 -349.36152 149.28625 3737.6559 -2211.1595 0 1489900 -2211.1634 -2211.1634 99.687751 -115.1925 299.17107 115.08468 -2211.1634 0 1490000 -2211.1635 -2211.1635 -3.5477014 -7.1267112 -2.3099488 -1.2064442 -2211.1635 0 1490100 -2211.1635 -2211.1635 -3.865728 -3.5334893 -3.4745926 -4.589102 -2211.1635 0 1490200 -2211.1635 -2211.1635 -1.1925318 1.8952114 1.9492746 -7.4220815 -2211.1635 0 1490300 -2211.1635 -2211.1635 0.14676539 0.58743673 0.54737536 -0.69451593 -2211.1635 0 1490400 -2211.1635 -2211.1635 -6.663521e-06 0.00047445093 -0.00022248781 -0.00027195368 -2211.1635 0 1490500 -2211.1635 -2211.1635 4.8941551e-06 -5.590988e-05 -2.5807481e-05 9.6399827e-05 -2211.1635 0 1490600 -2211.1635 -2211.1635 -3.8349524e-07 1.4751853e-06 -1.6130691e-06 -1.0126019e-06 -2211.1635 0 1490614 -2211.1635 -2211.1635 -1.5965481e-06 -1.3862763e-06 -4.6799189e-06 1.276551e-06 -2211.1635 0 Loop time of 3.23562 on 1 procs for 792 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 = -2211.15951527 -2211.16348629 -2211.16348629 Force two-norm initial, final = 3.7273 4.92582e-09 Force max component initial, final = 3.56014 4.45801e-09 Final line search alpha, max atom move = 1 4.45801e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2852 | 2.2852 | 2.2852 | 0.0 | 70.63 Neigh | 0.424 | 0.424 | 0.424 | 0.0 | 13.10 Comm | 0.11309 | 0.11309 | 0.11309 | 0.0 | 3.50 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.03 Other | | 0.4122 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 144 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490614 -2211.1243 -2211.1243 294.82605 32.898118 51.152622 800.4274 -2211.1243 0 1490700 -2211.1247 -2211.1247 50.542635 85.63922 6.9600842 59.028602 -2211.1247 0 1490800 -2211.1247 -2211.1247 15.564042 9.8588911 2.9030608 33.930175 -2211.1247 0 1490900 -2211.1247 -2211.1247 1.9429552 -2.0564373 7.6805031 0.20479983 -2211.1247 0 1491000 -2211.1247 -2211.1247 0.55687174 0.60209864 0.58003433 0.48848224 -2211.1247 0 1491100 -2211.1247 -2211.1247 -0.0072160944 0.029696429 -0.034310285 -0.017034427 -2211.1247 0 1491200 -2211.1247 -2211.1247 0.0040893165 0.0051237096 0.0073385337 -0.00019429379 -2211.1247 0 1491300 -2211.1247 -2211.1247 -0.00045051154 -0.00018396777 -0.00016980523 -0.00099776161 -2211.1247 0 1491400 -2211.1247 -2211.1247 -1.6712407e-07 2.056486e-07 -1.9476754e-06 1.2406546e-06 -2211.1247 0 1491500 -2211.1247 -2211.1247 2.5005386e-08 -3.8380553e-08 4.6380281e-08 6.7016429e-08 -2211.1247 0 1491520 -2211.1247 -2211.1247 -1.3898418e-08 1.480273e-07 -1.6239237e-08 -1.7348331e-07 -2211.1247 0 Loop time of 3.57476 on 1 procs for 906 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 = -2211.12431978 -2211.12467776 -2211.12467776 Force two-norm initial, final = 0.823065 2.21671e-10 Force max component initial, final = 0.762478 1.65259e-10 Final line search alpha, max atom move = 1 1.65259e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7823 | 2.7823 | 2.7823 | 0.0 | 77.83 Neigh | 0.31985 | 0.31985 | 0.31985 | 0.0 | 8.95 Comm | 0.1038 | 0.1038 | 0.1038 | 0.0 | 2.90 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.03 Other | | 0.3675 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 136 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491520 -2211.2461 -2211.2461 -695.94191 227.79511 -79.028274 -2236.5926 -2211.2461 0 1491600 -2211.2477 -2211.2477 23.091018 155.69458 -166.75288 80.331356 -2211.2477 0 1491700 -2211.2477 -2211.2477 9.7361181 32.678976 -25.928065 22.457444 -2211.2477 0 1491800 -2211.2477 -2211.2477 -0.91542887 -4.7598137 2.4222729 -0.40874578 -2211.2477 0 1491900 -2211.2477 -2211.2477 1.6152713 0.011084969 1.3394288 3.4953001 -2211.2477 0 1492000 -2211.2477 -2211.2477 0.26138338 0.573048 -0.29480112 0.50590326 -2211.2477 0 1492100 -2211.2477 -2211.2477 0.060223634 0.11932257 -0.022499908 0.083848238 -2211.2477 0 1492101 -2211.2477 -2211.2477 -0.042047063 -0.018089954 -0.053407409 -0.054643824 -2211.2477 0 Loop time of 2.568 on 1 procs for 581 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 = -2211.24614874 -2211.24769416 -2211.24769416 Force two-norm initial, final = 2.23487 0.000103211 Force max component initial, final = 2.1306 5.20542e-05 Final line search alpha, max atom move = 1 5.20542e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7446 | 1.7446 | 1.7446 | 0.0 | 67.93 Neigh | 0.40949 | 0.40949 | 0.40949 | 0.0 | 15.95 Comm | 0.13194 | 0.13194 | 0.13194 | 0.0 | 5.14 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.03 Other | | 0.2811 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 182 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492101 -2211.5262 -2211.5262 -1562.2231 564.77903 -174.71418 -5076.7341 -2211.5262 0 1492200 -2211.5336 -2211.5336 -27.132837 -3.0908205 -37.556847 -40.750844 -2211.5336 0 1492300 -2211.5336 -2211.5336 1.3737946 2.9362872 0.68227149 0.50282498 -2211.5336 0 1492400 -2211.5336 -2211.5336 -3.287215 -3.2319372 -2.216641 -4.4130667 -2211.5336 0 1492500 -2211.5336 -2211.5336 -1.6469211 -0.47910427 -1.7301628 -2.7314962 -2211.5336 0 1492600 -2211.5336 -2211.5336 -0.0058946332 -0.064486193 0.016357055 0.030445239 -2211.5336 0 1492700 -2211.5336 -2211.5336 -0.024619247 -0.015862998 -0.018237539 -0.039757202 -2211.5336 0 1492800 -2211.5336 -2211.5336 -0.00025899366 -0.00037411838 -0.00030567067 -9.7191921e-05 -2211.5336 0 1492900 -2211.5336 -2211.5336 -7.4483716e-08 2.3560545e-09 -1.3990436e-07 -8.5902843e-08 -2211.5336 0 1492902 -2211.5336 -2211.5336 -2.3628891e-08 -9.6125732e-08 7.845239e-09 1.7393821e-08 -2211.5336 0 Loop time of 4.08554 on 1 procs for 801 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 = -2211.52615009 -2211.5336224 -2211.5336224 Force two-norm initial, final = 5.06193 1.10713e-10 Force max component initial, final = 4.83588 9.15531e-11 Final line search alpha, max atom move = 1 9.15531e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.193 | 3.193 | 3.193 | 0.0 | 78.15 Neigh | 0.38769 | 0.38769 | 0.38769 | 0.0 | 9.49 Comm | 0.22618 | 0.22618 | 0.22618 | 0.0 | 5.54 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.03 Other | | 0.2774 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59710 ave 59710 max 59710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59710 Ave neighs/atom = 514.741 Neighbor list builds = 158 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492902 -2211.9674 -2211.9674 -2479.306 768.88279 -311.91231 -7894.8883 -2211.9674 0 1493000 -2211.9853 -2211.9853 65.132856 -159.53007 385.43116 -30.502527 -2211.9853 0 1493100 -2211.9855 -2211.9855 -8.3090917 1.1967993 1.5784191 -27.702493 -2211.9855 0 1493200 -2211.9855 -2211.9855 -1.5240906 -1.5896225 -1.5211777 -1.4614717 -2211.9855 0 1493300 -2211.9855 -2211.9855 -0.31346339 -0.33008563 -0.047517367 -0.56278717 -2211.9855 0 1493400 -2211.9855 -2211.9855 -0.19286185 -0.25902287 -0.22986952 -0.089693176 -2211.9855 0 1493500 -2211.9855 -2211.9855 -0.14205868 -0.16186793 -0.19069117 -0.073616931 -2211.9855 0 1493575 -2211.9855 -2211.9855 0.23660711 0.37194791 0.1681738 0.16969963 -2211.9855 0 Loop time of 3.41393 on 1 procs for 673 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.96740115 -2211.98552563 -2211.98552563 Force two-norm initial, final = 7.85858 0.000642721 Force max component initial, final = 7.51942 0.000354184 Final line search alpha, max atom move = 1 0.000354184 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4095 | 2.4095 | 2.4095 | 0.0 | 70.58 Neigh | 0.5997 | 0.5997 | 0.5997 | 0.0 | 17.57 Comm | 0.13038 | 0.13038 | 0.13038 | 0.0 | 3.82 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.03 Other | | 0.2733 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 188 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493575 -2212.5743 -2212.5743 -3373.8033 938.62867 -432.65038 -10627.388 -2212.5743 0 1493600 -2212.6039 -2212.6039 174.90276 617.35317 261.8305 -354.47541 -2212.6039 0 1493700 -2212.6076 -2212.6076 -118.71193 89.584709 -185.04707 -260.67342 -2212.6076 0 1493800 -2212.6077 -2212.6077 -12.367193 -19.219937 -32.141637 14.259996 -2212.6077 0 1493900 -2212.6077 -2212.6077 6.9728694 10.598589 3.868133 6.4518861 -2212.6077 0 1494000 -2212.6077 -2212.6077 -0.90291646 -0.64563119 -1.3191775 -0.74394067 -2212.6077 0 1494100 -2212.6077 -2212.6077 0.45042872 0.30116195 0.45376595 0.59635827 -2212.6077 0 1494200 -2212.6077 -2212.6077 0.26509373 0.87840635 0.33014344 -0.41326859 -2212.6077 0 1494273 -2212.6077 -2212.6077 -0.45007751 -0.4701312 -0.48265996 -0.39744138 -2212.6077 0 Loop time of 4.02217 on 1 procs for 698 steps with 116 atoms 34.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.57432625 -2212.6076997 -2212.6076997 Force two-norm initial, final = 10.5709 0.000801849 Force max component initial, final = 10.12 0.000459508 Final line search alpha, max atom move = 1 0.000459508 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9422 | 2.9422 | 2.9422 | 0.0 | 73.15 Neigh | 0.53156 | 0.53156 | 0.53156 | 0.0 | 13.22 Comm | 0.19988 | 0.19988 | 0.19988 | 0.0 | 4.97 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.02 Other | | 0.3475 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 172 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 : 1494273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494273 -2213.3516 -2213.3516 -4243.5484 1108.5329 -576.63169 -13262.546 -2213.3516 0 1494300 -2213.3991 -2213.3991 720.94281 1474.9952 229.30456 458.52872 -2213.3991 0 1494400 -2213.4045 -2213.4045 -276.143 -419.49772 0.46902162 -409.40029 -2213.4045 0 1494500 -2213.4047 -2213.4047 -0.3780467 -9.1219387 8.6940924 -0.70629374 -2213.4047 0 1494600 -2213.4047 -2213.4047 31.671936 4.0065222 24.720588 66.288696 -2213.4047 0 1494700 -2213.4047 -2213.4047 0.46160325 0.50353768 0.33223582 0.54903624 -2213.4047 0 1494794 -2213.4047 -2213.4047 -0.028668174 -0.092750488 0.17260455 -0.16585858 -2213.4047 0 Loop time of 2.48418 on 1 procs for 521 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.35164127 -2213.40466505 -2213.40466505 Force two-norm initial, final = 13.1906 0.000394267 Force max component initial, final = 12.626 0.000164272 Final line search alpha, max atom move = 1 0.000164272 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6104 | 1.6104 | 1.6104 | 0.0 | 64.83 Neigh | 0.60421 | 0.60421 | 0.60421 | 0.0 | 24.32 Comm | 0.081494 | 0.081494 | 0.081494 | 0.0 | 3.28 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.03 Other | | 0.1873 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 214 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494794 -2214.303 -2214.303 -5065.6289 1194.4813 -660.42461 -15730.943 -2214.303 0 1494800 -2214.3543 -2214.3543 -2287.2171 -1787.4353 -4432.4551 -641.76081 -2214.3543 0 1494900 -2214.3787 -2214.3787 3.9859705 112.27931 -128.92072 28.599324 -2214.3787 0 1495000 -2214.3794 -2214.3794 9.9565784 -9.9394922 50.061448 -10.252221 -2214.3794 0 1495100 -2214.3794 -2214.3794 -6.2575347 0.20988667 9.7050712 -28.687562 -2214.3794 0 1495200 -2214.3794 -2214.3794 -4.7332177 -1.6128144 -6.05364 -6.5331987 -2214.3794 0 1495300 -2214.3794 -2214.3794 -0.79072569 0.047750391 0.039721544 -2.459649 -2214.3794 0 1495400 -2214.3794 -2214.3794 -0.021027754 0.094800448 0.0081176611 -0.16600137 -2214.3794 0 1495426 -2214.3794 -2214.3794 -0.19364655 -0.24716986 -0.55573701 0.22196723 -2214.3794 0 Loop time of 3.03157 on 1 procs for 632 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 = -2214.30304901 -2214.37942817 -2214.37942817 Force two-norm initial, final = 15.6413 0.000672145 Force max component initial, final = 14.971 0.000528706 Final line search alpha, max atom move = 1 0.000528706 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0615 | 2.0615 | 2.0615 | 0.0 | 68.00 Neigh | 0.55591 | 0.55591 | 0.55591 | 0.0 | 18.34 Comm | 0.099451 | 0.099451 | 0.099451 | 0.0 | 3.28 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.03 Other | | 0.3137 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 216 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495426 -2215.4265 -2215.4265 -5905.8489 1167.2356 -774.65337 -18110.129 -2215.4265 0 1495500 -2215.5255 -2215.5255 -471.22818 -542.95547 597.5253 -1468.2544 -2215.5255 0 1495600 -2215.5288 -2215.5288 -77.107357 -248.56388 -184.57938 201.82119 -2215.5288 0 1495700 -2215.5288 -2215.5288 -31.340248 -55.805285 -23.681129 -14.534329 -2215.5288 0 1495800 -2215.5288 -2215.5288 -1.4867549 -2.1375054 -6.2496741 3.9269147 -2215.5288 0 1495900 -2215.5288 -2215.5288 -0.46303797 -0.42022844 -0.55005682 -0.41882866 -2215.5288 0 1496000 -2215.5288 -2215.5288 -0.010161337 0.069194853 -0.20662158 0.10694271 -2215.5288 0 1496100 -2215.5288 -2215.5288 -0.0012148142 -0.00089884376 -0.0054380383 0.0026924396 -2215.5288 0 1496200 -2215.5288 -2215.5288 5.7305926e-06 4.4536403e-05 -3.8082467e-05 1.0737841e-05 -2215.5288 0 1496238 -2215.5288 -2215.5288 1.2893918e-05 3.2612444e-06 5.7631246e-06 2.9657384e-05 -2215.5288 0 Loop time of 4.18232 on 1 procs for 812 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 = -2215.42654453 -2215.52883099 -2215.52883099 Force two-norm initial, final = 17.9903 3.37165e-08 Force max component initial, final = 17.2285 2.82141e-08 Final line search alpha, max atom move = 1 2.82141e-08 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8607 | 2.8607 | 2.8607 | 0.0 | 68.40 Neigh | 0.72266 | 0.72266 | 0.72266 | 0.0 | 17.28 Comm | 0.10152 | 0.10152 | 0.10152 | 0.0 | 2.43 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.03 Other | | 0.4961 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 250 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496238 -2216.7079 -2216.7079 -6543.8109 1046.7684 -774.70557 -19903.496 -2216.7079 0 1496300 -2216.8299 -2216.8299 172.08663 -35.128221 157.0869 394.30121 -2216.8299 0 1496400 -2216.8341 -2216.8341 -32.38594 -16.460503 -36.879278 -43.818039 -2216.8341 0 1496500 -2216.8341 -2216.8341 28.443255 32.667092 80.401985 -27.739313 -2216.8341 0 1496600 -2216.8341 -2216.8341 -1.6929911 -7.2098474 1.5511654 0.5797088 -2216.8341 0 1496700 -2216.8341 -2216.8341 -0.27689657 -2.3394647 4.1418862 -2.6331112 -2216.8341 0 1496800 -2216.8341 -2216.8341 -0.013978169 -0.022858234 -0.0076535506 -0.011422721 -2216.8341 0 1496900 -2216.8341 -2216.8341 -0.00033510263 -0.00050836521 -0.000650136 0.00015319331 -2216.8341 0 1497000 -2216.8341 -2216.8341 1.8137893e-06 1.7492687e-06 1.4417984e-06 2.2503009e-06 -2216.8341 0 1497042 -2216.8341 -2216.8341 1.1578352e-07 -1.3233237e-06 5.9691184e-07 1.0737624e-06 -2216.8341 0 Loop time of 3.22176 on 1 procs for 804 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.70786018 -2216.83412109 -2216.83412109 Force two-norm initial, final = 19.7672 1.73186e-09 Force max component initial, final = 18.9261 1.25761e-09 Final line search alpha, max atom move = 1 1.25761e-09 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2058 | 2.2058 | 2.2058 | 0.0 | 68.47 Neigh | 0.62216 | 0.62216 | 0.62216 | 0.0 | 19.31 Comm | 0.10377 | 0.10377 | 0.10377 | 0.0 | 3.22 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.03 Other | | 0.2888 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 234 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497042 -2218.1077 -2218.1077 -6903.1269 830.9465 -644.19394 -20896.133 -2218.1077 0 1497100 -2218.2455 -2218.2455 -1610.1491 -1386.3964 -2849.2595 -594.79153 -2218.2455 0 1497200 -2218.2505 -2218.2505 -38.089366 6.6816641 -133.2651 12.315343 -2218.2505 0 1497300 -2218.2507 -2218.2507 -34.554786 -13.986376 -92.43162 2.7536387 -2218.2507 0 1497400 -2218.2507 -2218.2507 -7.3959804 -13.238118 -12.943378 3.9935549 -2218.2507 0 1497500 -2218.2507 -2218.2507 -0.67197058 -1.5195338 -0.62524394 0.12886605 -2218.2507 0 1497600 -2218.2507 -2218.2507 -0.13667477 -0.13082157 -0.47374003 0.1945373 -2218.2507 0 1497700 -2218.2507 -2218.2507 -0.16728659 0.045735175 -0.1862246 -0.36137036 -2218.2507 0 1497800 -2218.2507 -2218.2507 0.15242551 0.16160853 0.16166754 0.13400047 -2218.2507 0 1497900 -2218.2507 -2218.2507 -0.00044900208 0.003036562 -0.0033525219 -0.0010310464 -2218.2507 0 1498000 -2218.2507 -2218.2507 1.291114e-06 5.7632225e-06 3.7899287e-06 -5.6798091e-06 -2218.2507 0 1498064 -2218.2507 -2218.2507 2.0220093e-07 -6.2241309e-07 -1.0708655e-07 1.3361024e-06 -2218.2507 0 Loop time of 3.84674 on 1 procs for 1022 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 = -2218.10769249 -2218.25067845 -2218.25067845 Force two-norm initial, final = 20.7536 2.45059e-09 Force max component initial, final = 19.8603 1.26993e-09 Final line search alpha, max atom move = 1 1.26993e-09 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7793 | 2.7793 | 2.7793 | 0.0 | 72.25 Neigh | 0.60754 | 0.60754 | 0.60754 | 0.0 | 15.79 Comm | 0.16271 | 0.16271 | 0.16271 | 0.0 | 4.23 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.03 Other | | 0.2957 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 274 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498064 -2219.5493 -2219.5493 -6945.7566 375.48546 -489.37642 -20723.379 -2219.5493 0 1498100 -2219.6836 -2219.6836 407.86436 -2222.9351 3328.0413 118.4869 -2219.6836 0 1498200 -2219.6924 -2219.6924 69.384615 308.94638 448.10929 -548.90183 -2219.6924 0 1498300 -2219.6926 -2219.6926 -8.5726365 -17.537857 -13.008749 4.8286968 -2219.6926 0 1498400 -2219.6926 -2219.6926 12.864956 32.524571 -16.225073 22.295369 -2219.6926 0 1498500 -2219.6926 -2219.6926 -0.40567453 4.3073677 -4.5913671 -0.93302412 -2219.6926 0 1498600 -2219.6926 -2219.6926 -0.27339233 -0.15076384 -0.47129599 -0.19811715 -2219.6926 0 1498700 -2219.6926 -2219.6926 -0.19925279 -0.2141268 -0.25412977 -0.12950179 -2219.6926 0 1498800 -2219.6926 -2219.6926 2.971829e-06 -0.00084256139 0.00084262365 8.853229e-06 -2219.6926 0 1498884 -2219.6926 -2219.6926 -5.8913764e-06 -2.0318494e-05 4.4464485e-06 -1.8020839e-06 -2219.6926 0 Loop time of 3.26002 on 1 procs for 820 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 = -2219.54925353 -2219.69264749 -2219.69264749 Force two-norm initial, final = 20.5844 1.99495e-08 Force max component initial, final = 19.6861 1.92897e-08 Final line search alpha, max atom move = 1 1.92897e-08 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1466 | 2.1466 | 2.1466 | 0.0 | 65.84 Neigh | 0.62992 | 0.62992 | 0.62992 | 0.0 | 19.32 Comm | 0.14192 | 0.14192 | 0.14192 | 0.0 | 4.35 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.03 Other | | 0.3405 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 262 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498884 -2220.9006 -2220.9006 -6428.2286 -248.56763 -129.96 -18906.158 -2220.9006 0 1498900 -2221.0015 -2221.0015 -296.99736 -1565.3793 -1623.2607 2297.6479 -2221.0015 0 1499000 -2221.0196 -2221.0196 4.4239701 -306.88358 -46.313867 366.46935 -2221.0196 0 1499100 -2221.02 -2221.02 -5.1000169 -5.4129279 -3.7285498 -6.158573 -2221.02 0 1499200 -2221.02 -2221.02 0.2142338 2.2241494 -0.055152859 -1.5262951 -2221.02 0 1499300 -2221.02 -2221.02 -12.909597 -2.6737288 -16.24868 -19.806383 -2221.02 0 1499400 -2221.02 -2221.02 0.70244787 -1.3753785 3.3706004 0.11212174 -2221.02 0 1499500 -2221.0201 -2221.0201 0.93598308 0.87314171 0.79385395 1.1409536 -2221.0201 0 1499600 -2221.0201 -2221.0201 -0.55692276 -0.2552825 -0.27030021 -1.1451856 -2221.0201 0 1499700 -2221.0201 -2221.0201 -0.0031581771 -0.04989327 0.058027428 -0.017608689 -2221.0201 0 1499800 -2221.0201 -2221.0201 -0.00050142356 -0.00077622623 0.00034454843 -0.0010725929 -2221.0201 0 1499900 -2221.0201 -2221.0201 -2.7044865e-05 -2.9505117e-05 -2.5345494e-05 -2.6283982e-05 -2221.0201 0 1499987 -2221.0201 -2221.0201 8.3272601e-07 -2.4818683e-06 5.4606931e-06 -4.8064678e-07 -2221.0201 0 Loop time of 4.25896 on 1 procs for 1103 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 = -2220.90060523 -2221.02005002 -2221.02005002 Force two-norm initial, final = 18.7797 5.81075e-09 Force max component initial, final = 17.9511 5.18278e-09 Final line search alpha, max atom move = 1 5.18278e-09 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0875 | 3.0875 | 3.0875 | 0.0 | 72.49 Neigh | 0.63726 | 0.63726 | 0.63726 | 0.0 | 14.96 Comm | 0.17284 | 0.17284 | 0.17284 | 0.0 | 4.06 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.03 Other | | 0.3598 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 260 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499987 -2221.9729 -2221.9729 -5046.721 -974.9324 426.43451 -14591.665 -2221.9729 0 1500000 -2222.0298 -2222.0298 435.08243 999.47407 -676.39736 982.17058 -2222.0298 0 1500100 -2222.0439 -2222.0439 -314.5529 -51.985188 -351.9547 -539.71881 -2222.0439 0 1500200 -2222.0441 -2222.0441 -118.14637 -125.37256 -27.395564 -201.67099 -2222.0441 0 1500300 -2222.0441 -2222.0441 10.837978 2.4799697 19.128548 10.905417 -2222.0441 0 1500400 -2222.0441 -2222.0441 0.86377453 0.98240407 1.1339263 0.47499323 -2222.0441 0 1500500 -2222.0441 -2222.0441 0.058513355 -0.15851922 -0.014351506 0.34841079 -2222.0441 0 1500577 -2222.0441 -2222.0441 0.12131912 0.29039703 0.38514059 -0.31158027 -2222.0441 0 Loop time of 2.39226 on 1 procs for 590 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 = -2221.9728841 -2222.04411395 -2222.04411395 Force two-norm initial, final = 14.5419 0.000547144 Force max component initial, final = 13.8486 0.000365409 Final line search alpha, max atom move = 1 0.000365409 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6232 | 1.6232 | 1.6232 | 0.0 | 67.85 Neigh | 0.47341 | 0.47341 | 0.47341 | 0.0 | 19.79 Comm | 0.092561 | 0.092561 | 0.092561 | 0.0 | 3.87 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.03 Other | | 0.2023 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59879 ave 59879 max 59879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59879 Ave neighs/atom = 516.198 Neighbor list builds = 246 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500577 -2222.5609 -2222.5609 -2735.1734 -1771.2465 1269.6729 -7703.9467 -2222.5609 0 1500600 -2222.5794 -2222.5794 134.99085 -166.75636 14.419031 557.30988 -2222.5794 0 1500700 -2222.5817 -2222.5817 -179.06122 -179.98883 -133.17236 -224.02248 -2222.5817 0 1500800 -2222.5818 -2222.5818 -5.1467719 -2.112103 -8.5064035 -4.8218093 -2222.5818 0 1500900 -2222.5818 -2222.5818 3.5692339 -4.1012772 5.5802232 9.2287559 -2222.5818 0 1501000 -2222.5818 -2222.5818 2.956752 6.007836 -0.85257984 3.7149999 -2222.5818 0 1501100 -2222.5818 -2222.5818 0.31799038 0.54624813 -0.5766674 0.98439041 -2222.5818 0 1501196 -2222.5818 -2222.5818 -0.052597645 -0.25884135 0.011725553 0.089322862 -2222.5818 0 Loop time of 2.75146 on 1 procs for 619 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 = -2222.56094625 -2222.58184321 -2222.58184321 Force two-norm initial, final = 7.96321 0.000289803 Force max component initial, final = 7.30926 0.000245542 Final line search alpha, max atom move = 1 0.000245542 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.869 | 1.869 | 1.869 | 0.0 | 67.93 Neigh | 0.57973 | 0.57973 | 0.57973 | 0.0 | 21.07 Comm | 0.083255 | 0.083255 | 0.083255 | 0.0 | 3.03 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.03 Other | | 0.2186 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59876 ave 59876 max 59876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59876 Ave neighs/atom = 516.172 Neighbor list builds = 255 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501196 -2222.5436 -2222.5436 102.38634 -2451.4731 2094.7432 663.88891 -2222.5436 0 1501200 -2222.5449 -2222.5449 -774.83196 -2372.8594 -1150.0844 1198.4478 -2222.5449 0 1501300 -2222.5457 -2222.5457 -48.189098 11.065186 -35.190718 -120.44176 -2222.5457 0 1501400 -2222.5457 -2222.5457 0.94080291 2.69432 1.1394545 -1.0113658 -2222.5457 0 1501500 -2222.5457 -2222.5457 -0.67422843 -1.061663 -0.40988931 -0.55113297 -2222.5457 0 1501600 -2222.5457 -2222.5457 0.017656338 -0.018608103 0.04027018 0.031306936 -2222.5457 0 1501700 -2222.5457 -2222.5457 0.0002100094 -0.00011164024 0.0008507345 -0.00010906605 -2222.5457 0 1501778 -2222.5457 -2222.5457 6.1371246e-05 6.0194693e-05 8.5574597e-05 3.8344449e-05 -2222.5457 0 Loop time of 2.45821 on 1 procs for 582 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.54357837 -2222.54572415 -2222.54572415 Force two-norm initial, final = 3.21267 1.091e-07 Force max component initial, final = 2.32549 8.11703e-08 Final line search alpha, max atom move = 1 8.11703e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8279 | 1.8279 | 1.8279 | 0.0 | 74.36 Neigh | 0.34168 | 0.34168 | 0.34168 | 0.0 | 13.90 Comm | 0.06768 | 0.06768 | 0.06768 | 0.0 | 2.75 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.03 Other | | 0.22 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59918 ave 59918 max 59918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59918 Ave neighs/atom = 516.534 Neighbor list builds = 138 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501778 -2221.973 -2221.973 2839.6579 -2947.8118 2853.375 8613.4105 -2221.973 0 1501800 -2221.9939 -2221.9939 -1850.0997 -3185.5695 -1636.1792 -728.55039 -2221.9939 0 1501900 -2221.9965 -2221.9965 -11.080295 36.168829 83.175548 -152.58526 -2221.9965 0 1502000 -2221.9966 -2221.9966 -66.90979 -47.792033 -67.692543 -85.244793 -2221.9966 0 1502100 -2221.9966 -2221.9966 -0.1454494 -0.48354849 -0.86863415 0.91583445 -2221.9966 0 1502200 -2221.9966 -2221.9966 0.16571628 4.1868607 -0.72096508 -2.9687468 -2221.9966 0 1502300 -2221.9966 -2221.9966 -0.0018029406 0.00082134304 -0.012698035 0.0064678699 -2221.9966 0 1502335 -2221.9966 -2221.9966 -0.00088977907 0.0075102975 -0.024706274 0.01452664 -2221.9966 0 Loop time of 2.51713 on 1 procs for 557 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 = -2221.9729865 -2221.99662072 -2221.99662072 Force two-norm initial, final = 9.43394 2.84007e-05 Force max component initial, final = 8.17083 2.34381e-05 Final line search alpha, max atom move = 1 2.34381e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6263 | 1.6263 | 1.6263 | 0.0 | 64.61 Neigh | 0.52026 | 0.52026 | 0.52026 | 0.0 | 20.67 Comm | 0.12778 | 0.12778 | 0.12778 | 0.0 | 5.08 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.03 Other | | 0.2419 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 193 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502335 -2221.0453 -2221.0453 4890.4045 -3001.7011 3243.9015 14429.013 -2221.0453 0 1502400 -2221.1027 -2221.1027 -85.241568 -129.88459 -86.989945 -38.850166 -2221.1027 0 1502500 -2221.1048 -2221.1048 -94.649526 24.593166 -119.25985 -189.28189 -2221.1048 0 1502600 -2221.1049 -2221.1049 -0.64851767 5.6260403 2.9419032 -10.513496 -2221.1049 0 1502700 -2221.1049 -2221.1049 0.65949529 0.84386437 -0.19040645 1.325028 -2221.1049 0 1502800 -2221.1049 -2221.1049 0.3677502 0.13975655 0.16848595 0.79500811 -2221.1049 0 1502858 -2221.1049 -2221.1049 -0.54582808 -0.70035289 -0.2222503 -0.71488106 -2221.1049 0 Loop time of 2.43677 on 1 procs for 523 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 = -2221.04526894 -2221.10489269 -2221.10489269 Force two-norm initial, final = 14.9561 0.000989424 Force max component initial, final = 13.6899 0.000678214 Final line search alpha, max atom move = 1 0.000678214 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4768 | 1.4768 | 1.4768 | 0.0 | 60.61 Neigh | 0.64253 | 0.64253 | 0.64253 | 0.0 | 26.37 Comm | 0.11153 | 0.11153 | 0.11153 | 0.0 | 4.58 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.03 Other | | 0.2051 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59926 ave 59926 max 59926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59926 Ave neighs/atom = 516.603 Neighbor list builds = 236 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502858 -2219.973 -2219.973 5912.5743 -2971.4641 3263.8435 17445.343 -2219.973 0 1502900 -2220.0533 -2220.0533 -854.12193 -2225.9706 269.31994 -605.71511 -2220.0533 0 1503000 -2220.056 -2220.056 -23.32438 -9.3027907 -65.360863 4.6905147 -2220.056 0 1503100 -2220.0561 -2220.0561 55.088457 8.8842462 81.654599 74.726525 -2220.0561 0 1503200 -2220.0561 -2220.0561 5.4835856 -4.6035013 13.025751 8.0285074 -2220.0561 0 1503300 -2220.0561 -2220.0561 5.4072351 -1.4619066 15.607191 2.0764212 -2220.0561 0 1503391 -2220.0561 -2220.0561 0.019836796 -0.44479369 0.082146391 0.42215769 -2220.0561 0 Loop time of 2.28778 on 1 procs for 533 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 = -2219.97297158 -2220.05610834 -2220.05610834 Force two-norm initial, final = 17.8352 0.000714152 Force max component initial, final = 16.5562 0.000422333 Final line search alpha, max atom move = 1 0.000422333 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4712 | 1.4712 | 1.4712 | 0.0 | 64.31 Neigh | 0.49811 | 0.49811 | 0.49811 | 0.0 | 21.77 Comm | 0.12361 | 0.12361 | 0.12361 | 0.0 | 5.40 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.03 Other | | 0.1941 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59894 ave 59894 max 59894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59894 Ave neighs/atom = 516.328 Neighbor list builds = 212 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503391 -2220.8723 -2220.8723 -4374.9839 -810.9377 265.91222 -12579.926 -2220.8723 0 1503400 -2220.9089 -2220.9089 -2403.4628 3034.7047 -9048.9504 -1196.1427 -2220.9089 0 1503500 -2220.9229 -2220.9229 336.21673 362.88722 -67.606929 713.3699 -2220.9229 0 1503600 -2220.9235 -2220.9235 53.682716 -140.99827 132.18797 169.85845 -2220.9235 0 1503700 -2220.9235 -2220.9235 -4.0213219 3.195493 -8.8747548 -6.3847038 -2220.9235 0 1503800 -2220.9235 -2220.9235 -2.0105767 -1.6234045 -1.9357986 -2.4725271 -2220.9235 0 1503900 -2220.9235 -2220.9235 -1.1075961 -2.1901027 -2.615851 1.4831654 -2220.9235 0 1504000 -2220.9235 -2220.9235 -0.19097825 0.011559961 -0.32893809 -0.25555662 -2220.9235 0 1504077 -2220.9235 -2220.9235 -0.05213882 -0.10598663 -0.025349561 -0.025080264 -2220.9235 0 Loop time of 2.46448 on 1 procs for 686 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 = -2220.87234687 -2220.92352134 -2220.92352134 Force two-norm initial, final = 12.527 0.000106635 Force max component initial, final = 11.9429 0.000100592 Final line search alpha, max atom move = 1 0.000100592 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6921 | 1.6921 | 1.6921 | 0.0 | 68.66 Neigh | 0.4078 | 0.4078 | 0.4078 | 0.0 | 16.55 Comm | 0.14149 | 0.14149 | 0.14149 | 0.0 | 5.74 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.03 Other | | 0.2221 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59910 ave 59910 max 59910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59910 Ave neighs/atom = 516.466 Neighbor list builds = 192 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504077 -2219.8296 -2219.8296 5773.8132 -3022.605 3482.9345 16861.11 -2219.8296 0 1504100 -2219.8996 -2219.8996 -153.6357 -462.882 218.34425 -216.36935 -2219.8996 0 1504200 -2219.9073 -2219.9073 83.08713 224.05851 -109.95972 135.1626 -2219.9073 0 1504300 -2219.9074 -2219.9074 -16.371801 -20.762362 -12.02481 -16.328232 -2219.9074 0 1504400 -2219.9074 -2219.9074 -3.1025145 -1.6820402 3.0075993 -10.633103 -2219.9074 0 1504500 -2219.9074 -2219.9074 0.074021249 -0.034551819 0.71037922 -0.45376365 -2219.9074 0 1504600 -2219.9074 -2219.9074 0.17179455 0.13411499 0.14994766 0.23132101 -2219.9074 0 1504700 -2219.9074 -2219.9074 -0.032468205 0.070111163 -0.26979752 0.10228174 -2219.9074 0 1504800 -2219.9074 -2219.9074 -0.15692333 -0.028862754 -0.30522991 -0.13667731 -2219.9074 0 1504802 -2219.9074 -2219.9074 -0.0027399627 -0.030311973 -0.0085685472 0.030660632 -2219.9074 0 Loop time of 3.12569 on 1 procs for 725 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 = -2219.82960253 -2219.90737815 -2219.90737815 Force two-norm initial, final = 17.317 5.47589e-05 Force max component initial, final = 16.0026 2.90979e-05 Final line search alpha, max atom move = 1 2.90979e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1632 | 2.1632 | 2.1632 | 0.0 | 69.21 Neigh | 0.51456 | 0.51456 | 0.51456 | 0.0 | 16.46 Comm | 0.16812 | 0.16812 | 0.16812 | 0.0 | 5.38 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.03 Other | | 0.2787 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59894 ave 59894 max 59894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59894 Ave neighs/atom = 516.328 Neighbor list builds = 181 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504802 -2218.8789 -2218.8789 5444.2793 -2669.1994 3048.4531 15953.584 -2218.8789 0 1504900 -2218.9474 -2218.9474 149.4304 -39.567506 751.09497 -263.23627 -2218.9474 0 1505000 -2218.9486 -2218.9486 9.736149 11.155918 11.865877 6.1866522 -2218.9486 0 1505100 -2218.9486 -2218.9486 -4.3601363 -6.005651 6.2275953 -13.302353 -2218.9486 0 1505200 -2218.9486 -2218.9486 1.6299613 -10.381505 10.968699 4.3026895 -2218.9486 0 1505300 -2218.9486 -2218.9486 -0.053863136 -0.40328159 0.0075749562 0.23411723 -2218.9486 0 1505350 -2218.9486 -2218.9486 0.083256764 0.12082569 0.070449876 0.058494729 -2218.9486 0 Loop time of 2.63628 on 1 procs for 548 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 = -2218.87890954 -2218.94860253 -2218.94860253 Force two-norm initial, final = 16.3157 0.000198546 Force max component initial, final = 15.1464 0.000114761 Final line search alpha, max atom move = 1 0.000114761 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5698 | 1.5698 | 1.5698 | 0.0 | 59.55 Neigh | 0.71683 | 0.71683 | 0.71683 | 0.0 | 27.19 Comm | 0.105 | 0.105 | 0.105 | 0.0 | 3.98 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.02 Other | | 0.2439 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 225 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505350 -2218.0603 -2218.0603 4762.7356 -2185.0865 2523.488 13949.805 -2218.0603 0 1505400 -2218.1111 -2218.1111 454.41342 -1133.2433 -387.89124 2884.3748 -2218.1111 0 1505500 -2218.1136 -2218.1136 123.44079 275.27089 -11.16691 106.2184 -2218.1136 0 1505600 -2218.1136 -2218.1136 15.216314 19.068392 6.2758348 20.304715 -2218.1136 0 1505700 -2218.1136 -2218.1136 -1.2304832 -2.3556288 4.7540324 -6.0898531 -2218.1136 0 1505800 -2218.1136 -2218.1136 -1.9383897 -1.2933628 -4.2728617 -0.24894467 -2218.1136 0 1505900 -2218.1136 -2218.1136 0.23444278 -0.09176711 0.59751741 0.19757805 -2218.1136 0 1506000 -2218.1136 -2218.1136 -0.0072311529 -0.094730216 0.0087756222 0.064261135 -2218.1136 0 1506100 -2218.1136 -2218.1136 0.00043226865 -0.0014286865 0.0040862094 -0.0013607169 -2218.1136 0 1506200 -2218.1136 -2218.1136 8.5976722e-07 2.3132443e-06 1.5914244e-06 -1.325367e-06 -2218.1136 0 1506231 -2218.1136 -2218.1136 -4.4810414e-07 1.1860251e-07 1.1136698e-07 -1.5742819e-06 -2218.1136 0 Loop time of 3.90045 on 1 procs for 881 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.06029959 -2218.113633 -2218.113633 Force two-norm initial, final = 14.2196 1.55108e-09 Force max component initial, final = 13.2483 1.49507e-09 Final line search alpha, max atom move = 1 1.49507e-09 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.746 | 2.746 | 2.746 | 0.0 | 70.40 Neigh | 0.58581 | 0.58581 | 0.58581 | 0.0 | 15.02 Comm | 0.21786 | 0.21786 | 0.21786 | 0.0 | 5.59 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.03 Other | | 0.3496 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59850 ave 59850 max 59850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59850 Ave neighs/atom = 515.948 Neighbor list builds = 233 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 : 1506231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506231 -2217.4018 -2217.4018 3835.6414 -1748.8985 1946.0813 11309.741 -2217.4018 0 1506300 -2217.4365 -2217.4365 -79.781863 -379.32642 260.49433 -120.5135 -2217.4365 0 1506400 -2217.4372 -2217.4372 -17.365202 52.700808 -70.939286 -33.857128 -2217.4372 0 1506500 -2217.4372 -2217.4372 -8.1037481 -17.990633 3.8827577 -10.20337 -2217.4372 0 1506600 -2217.4372 -2217.4372 -13.390825 -31.81975 -12.649086 4.2963596 -2217.4372 0 1506700 -2217.4372 -2217.4372 -0.27736565 -4.711997 0.46195772 3.4179424 -2217.4372 0 1506800 -2217.4372 -2217.4372 0.005384423 0.011765326 -0.012839861 0.017227804 -2217.4372 0 1506886 -2217.4372 -2217.4372 -0.0048009676 0.015034404 0.0098038731 -0.03924118 -2217.4372 0 Loop time of 3.0161 on 1 procs for 655 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 = -2217.40182133 -2217.43718036 -2217.43718036 Force two-norm initial, final = 11.5082 4.13298e-05 Force max component initial, final = 10.7441 3.7278e-05 Final line search alpha, max atom move = 1 3.7278e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1609 | 2.1609 | 2.1609 | 0.0 | 71.65 Neigh | 0.49672 | 0.49672 | 0.49672 | 0.0 | 16.47 Comm | 0.11975 | 0.11975 | 0.11975 | 0.0 | 3.97 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.02 Other | | 0.2378 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59851 ave 59851 max 59851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59851 Ave neighs/atom = 515.957 Neighbor list builds = 195 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 : 1506886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506886 -2216.916 -2216.916 2836.8087 -1344.0392 1422.799 8431.6663 -2216.916 0 1506900 -2216.9318 -2216.9318 -317.39394 371.42089 -592.72727 -730.87543 -2216.9318 0 1507000 -2216.9355 -2216.9355 85.825239 26.614709 -20.529212 251.39022 -2216.9355 0 1507100 -2216.9357 -2216.9357 -38.025433 -31.578816 -34.948355 -47.549127 -2216.9357 0 1507200 -2216.9357 -2216.9357 -0.63011867 -0.65031211 -1.1892586 -0.050785326 -2216.9357 0 1507300 -2216.9357 -2216.9357 0.080916413 0.12013771 0.087471787 0.035139746 -2216.9357 0 1507304 -2216.9357 -2216.9357 0.054982366 0.11044595 0.047796643 0.0067045075 -2216.9357 0 Loop time of 2.55053 on 1 procs for 418 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.91597134 -2216.9356772 -2216.9356772 Force two-norm initial, final = 8.57564 0.000168264 Force max component initial, final = 8.01191 0.00010497 Final line search alpha, max atom move = 1 0.00010497 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6292 | 1.6292 | 1.6292 | 0.0 | 63.88 Neigh | 0.60284 | 0.60284 | 0.60284 | 0.0 | 23.64 Comm | 0.081512 | 0.081512 | 0.081512 | 0.0 | 3.20 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.02 Other | | 0.2363 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59831 ave 59831 max 59831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59831 Ave neighs/atom = 515.784 Neighbor list builds = 152 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507304 -2216.6088 -2216.6088 1790.826 -831.82808 860.32191 5343.9843 -2216.6088 0 1507400 -2216.6169 -2216.6169 -47.236011 -141.12034 54.091791 -54.679485 -2216.6169 0 1507500 -2216.6169 -2216.6169 -70.209436 -23.052005 -95.954749 -91.621553 -2216.6169 0 1507600 -2216.6169 -2216.6169 -5.2439239 -12.042161 2.7296984 -6.4193092 -2216.6169 0 1507700 -2216.617 -2216.617 -0.35632739 -0.50444306 -0.18594568 -0.37859342 -2216.617 0 1507800 -2216.617 -2216.617 -0.044978204 0.077087971 -0.043083514 -0.16893907 -2216.617 0 1507900 -2216.617 -2216.617 8.4602559e-05 -1.411861e-05 2.375815e-05 0.00024416814 -2216.617 0 1508000 -2216.617 -2216.617 -0.00010291629 5.8430107e-05 -0.00021408377 -0.00015309521 -2216.617 0 1508100 -2216.617 -2216.617 -3.5704961e-08 -7.5514644e-07 5.2588896e-07 1.2214259e-07 -2216.617 0 1508135 -2216.617 -2216.617 3.0445556e-07 2.043027e-07 3.1797076e-07 3.9109323e-07 -2216.617 0 Loop time of 3.14278 on 1 procs for 831 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 = -2216.60879743 -2216.61695007 -2216.61695007 Force two-norm initial, final = 5.42893 5.58851e-10 Force max component initial, final = 5.07886 3.71688e-10 Final line search alpha, max atom move = 1 3.71688e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3465 | 2.3465 | 2.3465 | 0.0 | 74.66 Neigh | 0.3481 | 0.3481 | 0.3481 | 0.0 | 11.08 Comm | 0.12248 | 0.12248 | 0.12248 | 0.0 | 3.90 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.03 Other | | 0.3246 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59799 ave 59799 max 59799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59799 Ave neighs/atom = 515.509 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 : 1508135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508135 -2216.4818 -2216.4818 687.40963 -393.62082 340.14632 2115.7034 -2216.4818 0 1508200 -2216.4833 -2216.4833 -72.444913 14.535007 -140.38219 -91.48756 -2216.4833 0 1508300 -2216.4833 -2216.4833 -1.7956571 -6.9906198 0.74073218 0.86291629 -2216.4833 0 1508400 -2216.4833 -2216.4833 -0.26333231 -4.7927595 -1.8772268 5.8799893 -2216.4833 0 1508500 -2216.4833 -2216.4833 0.5860207 -0.8455824 -0.63080879 3.2344533 -2216.4833 0 1508600 -2216.4833 -2216.4833 0.79932903 1.0328159 0.54648601 0.81868518 -2216.4833 0 1508700 -2216.4833 -2216.4833 0.046921488 -0.057712536 0.016729857 0.18174714 -2216.4833 0 1508800 -2216.4833 -2216.4833 0.04259433 0.011242777 -0.044617206 0.16115742 -2216.4833 0 1508900 -2216.4833 -2216.4833 -0.00042461647 -0.0055028002 -0.0024998314 0.0067287822 -2216.4833 0 1509000 -2216.4833 -2216.4833 -1.3604781e-05 -7.6469608e-05 -6.8413005e-05 0.00010406827 -2216.4833 0 1509100 -2216.4833 -2216.4833 2.1875858e-07 2.1392279e-06 4.7122678e-06 -6.1952199e-06 -2216.4833 0 1509192 -2216.4833 -2216.4833 -8.6212602e-08 -1.0327111e-07 -7.7732538e-08 -7.7634153e-08 -2216.4833 0 Loop time of 4.25684 on 1 procs for 1057 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 = -2216.4817581 -2216.4833401 -2216.4833401 Force two-norm initial, final = 2.18045 1.99813e-10 Force max component initial, final = 2.01098 9.81647e-11 Final line search alpha, max atom move = 1 9.81647e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2627 | 3.2627 | 3.2627 | 0.0 | 76.65 Neigh | 0.3333 | 0.3333 | 0.3333 | 0.0 | 7.83 Comm | 0.1162 | 0.1162 | 0.1162 | 0.0 | 2.73 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0013077 | 0.0013077 | 0.0013077 | 0.0 | 0.03 Other | | 0.5431 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 Neighbor list builds = 160 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509192 -2216.5345 -2216.5345 -226.53682 155.45257 -117.35786 -717.70518 -2216.5345 0 1509200 -2216.5348 -2216.5348 6.5938852 -29.549544 62.211554 -12.880355 -2216.5348 0 1509300 -2216.5349 -2216.5349 -7.9373584 -31.968149 -11.034632 19.190706 -2216.5349 0 1509400 -2216.5349 -2216.5349 0.18494488 2.897019 -8.8969821 6.5547978 -2216.5349 0 1509500 -2216.5349 -2216.5349 -2.8525581 4.9079194 -9.642961 -3.8226326 -2216.5349 0 1509600 -2216.5349 -2216.5349 -0.45529023 -0.73770493 -0.44492326 -0.18324251 -2216.5349 0 1509700 -2216.5349 -2216.5349 -0.080616501 0.018875598 -0.11736091 -0.14336419 -2216.5349 0 1509800 -2216.5349 -2216.5349 -0.069988662 -0.072717178 -0.16962717 0.032378358 -2216.5349 0 1509900 -2216.5349 -2216.5349 -0.00022535739 -0.00014709589 -0.00094203746 0.00041306118 -2216.5349 0 1509946 -2216.5349 -2216.5349 -6.7409615e-05 5.084713e-05 -0.00024306422 -1.0011754e-05 -2216.5349 0 Loop time of 2.83837 on 1 procs for 754 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 = -2216.53451847 -2216.53488698 -2216.53488698 Force two-norm initial, final = 0.779228 7.81277e-07 Force max component initial, final = 0.682211 2.3104e-07 Final line search alpha, max atom move = 1 2.3104e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2164 | 2.2164 | 2.2164 | 0.0 | 78.09 Neigh | 0.23647 | 0.23647 | 0.23647 | 0.0 | 8.33 Comm | 0.14041 | 0.14041 | 0.14041 | 0.0 | 4.95 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.03 Other | | 0.244 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59737 ave 59737 max 59737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59737 Ave neighs/atom = 514.974 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 : 1509946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509946 -2216.7669 -2216.7669 -1262.854 612.25635 -606.52947 -3794.2888 -2216.7669 0 1510000 -2216.7711 -2216.7711 -230.062 -556.05913 -161.49767 27.370812 -2216.7711 0 1510100 -2216.7712 -2216.7712 -8.2610742 -9.4091264 -6.3531319 -9.0209644 -2216.7712 0 1510200 -2216.7712 -2216.7712 -17.578387 -20.151523 -14.730455 -17.853182 -2216.7712 0 1510300 -2216.7712 -2216.7712 11.422502 4.1723584 18.115945 11.979203 -2216.7712 0 1510400 -2216.7712 -2216.7712 0.04437239 0.38758353 -0.15347889 -0.10098747 -2216.7712 0 1510500 -2216.7712 -2216.7712 0.15108923 -0.029164389 0.097066406 0.38536568 -2216.7712 0 1510600 -2216.7712 -2216.7712 1.735376e-06 -0.0014384307 -0.00028165657 0.0017252934 -2216.7712 0 1510641 -2216.7712 -2216.7712 -9.7811108e-05 -8.1505092e-06 -0.00032571563 4.0432813e-05 -2216.7712 0 Loop time of 2.6094 on 1 procs for 695 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 = -2216.76688913 -2216.77124535 -2216.77124535 Force two-norm initial, final = 3.85685 4.20552e-07 Force max component initial, final = 3.60659 3.09578e-07 Final line search alpha, max atom move = 1 3.09578e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7965 | 1.7965 | 1.7965 | 0.0 | 68.85 Neigh | 0.43446 | 0.43446 | 0.43446 | 0.0 | 16.65 Comm | 0.089018 | 0.089018 | 0.089018 | 0.0 | 3.41 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.03 Other | | 0.2884 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59729 ave 59729 max 59729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59729 Ave neighs/atom = 514.905 Neighbor list builds = 176 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510641 -2217.1784 -2217.1784 -2184.253 1077.8217 -1055.3341 -6575.2466 -2217.1784 0 1510700 -2217.1912 -2217.1912 -86.953061 116.16495 -329.35147 -47.672661 -2217.1912 0 1510800 -2217.1915 -2217.1915 -22.93402 -107.95401 -36.211605 75.363552 -2217.1915 0 1510900 -2217.1915 -2217.1915 -18.646895 -0.60251163 -21.57971 -33.758463 -2217.1915 0 1511000 -2217.1915 -2217.1915 0.060722715 -0.090964116 -0.87659963 1.1497319 -2217.1915 0 1511100 -2217.1915 -2217.1915 0.54227855 2.013024 0.72420919 -1.1103976 -2217.1915 0 1511200 -2217.1915 -2217.1915 0.29648351 0.3347941 0.39665738 0.15799904 -2217.1915 0 1511300 -2217.1915 -2217.1915 -0.0011102197 -0.0060438907 0.0021804518 0.00053277979 -2217.1915 0 1511367 -2217.1915 -2217.1915 -7.9377258e-07 -0.00043839038 -0.00056383881 0.00099984787 -2217.1915 0 Loop time of 3.12875 on 1 procs for 726 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 = -2217.17836881 -2217.19148645 -2217.19148645 Force two-norm initial, final = 6.68435 1.28829e-06 Force max component initial, final = 6.24943 9.50314e-07 Final line search alpha, max atom move = 1 9.50314e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2546 | 2.2546 | 2.2546 | 0.0 | 72.06 Neigh | 0.56759 | 0.56759 | 0.56759 | 0.0 | 18.14 Comm | 0.10595 | 0.10595 | 0.10595 | 0.0 | 3.39 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.03 Other | | 0.1996 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 207 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511367 -2217.7648 -2217.7648 -3064.2063 1412.187 -1476.7082 -9128.0979 -2217.7648 0 1511400 -2217.789 -2217.789 152.1425 107.40384 -19.889934 368.9136 -2217.789 0 1511500 -2217.7908 -2217.7908 -23.307866 -43.90088 -11.576989 -14.445729 -2217.7908 0 1511600 -2217.7908 -2217.7908 13.080168 -69.710809 44.811811 64.139501 -2217.7908 0 1511700 -2217.7908 -2217.7908 -0.55365501 -0.11707826 -1.0728718 -0.47101495 -2217.7908 0 1511800 -2217.7908 -2217.7908 -0.36482374 -0.19794417 -0.61652418 -0.28000288 -2217.7908 0 1511900 -2217.7908 -2217.7908 -0.014393875 -0.090816529 0.067464022 -0.019829117 -2217.7908 0 1512000 -2217.7908 -2217.7908 0.0056459021 0.038458592 -0.010481168 -0.011039718 -2217.7908 0 1512011 -2217.7908 -2217.7908 -0.00088702914 -0.0016916527 0.0058605023 -0.006829937 -2217.7908 0 Loop time of 2.74568 on 1 procs for 644 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 = -2217.76480967 -2217.79083074 -2217.79083074 Force two-norm initial, final = 9.27455 8.93522e-06 Force max component initial, final = 8.67448 6.49063e-06 Final line search alpha, max atom move = 1 6.49063e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7927 | 1.7927 | 1.7927 | 0.0 | 65.29 Neigh | 0.51767 | 0.51767 | 0.51767 | 0.0 | 18.85 Comm | 0.10647 | 0.10647 | 0.10647 | 0.0 | 3.88 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.03 Other | | 0.3279 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59745 ave 59745 max 59745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59745 Ave neighs/atom = 515.043 Neighbor list builds = 214 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512011 -2218.5161 -2218.5161 -3878.0237 1813.245 -1935.0428 -11512.273 -2218.5161 0 1512100 -2218.5573 -2218.5573 -133.06023 -279.9468 -134.16826 14.934369 -2218.5573 0 1512200 -2218.5577 -2218.5577 -20.195756 -11.798723 -83.772492 34.983948 -2218.5577 0 1512300 -2218.5577 -2218.5577 -11.553835 -14.496638 -5.0873297 -15.077537 -2218.5577 0 1512400 -2218.5577 -2218.5577 5.5171766 7.3593942 3.9073636 5.284772 -2218.5577 0 1512500 -2218.5577 -2218.5577 0.42748732 0.67576545 0.10247043 0.50422607 -2218.5577 0 1512537 -2218.5577 -2218.5577 -0.015717973 0.057975038 -0.05682422 -0.048304738 -2218.5577 0 Loop time of 2.42533 on 1 procs for 526 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 = -2218.51605253 -2218.55771541 -2218.55771541 Force two-norm initial, final = 11.7082 0.000106295 Force max component initial, final = 10.9378 5.50644e-05 Final line search alpha, max atom move = 1 5.50644e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6337 | 1.6337 | 1.6337 | 0.0 | 67.36 Neigh | 0.57615 | 0.57615 | 0.57615 | 0.0 | 23.76 Comm | 0.044975 | 0.044975 | 0.044975 | 0.0 | 1.85 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.03 Other | | 0.1697 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59735 ave 59735 max 59735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59735 Ave neighs/atom = 514.957 Neighbor list builds = 180 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512537 -2219.4096 -2219.4096 -4658.3762 2110.8269 -2471.6649 -13614.291 -2219.4096 0 1512600 -2219.466 -2219.466 -842.86273 -2116.1534 -830.40126 417.96645 -2219.466 0 1512700 -2219.4675 -2219.4675 -86.071577 -162.32429 -71.974023 -23.916423 -2219.4675 0 1512800 -2219.4675 -2219.4675 3.9231915 1.5463052 8.6320977 1.5911716 -2219.4675 0 1512900 -2219.4675 -2219.4675 -2.3927912 1.4816435 -4.3325216 -4.3274955 -2219.4675 0 1513000 -2219.4675 -2219.4675 2.4764115 1.8190501 -1.1227216 6.7329061 -2219.4675 0 1513100 -2219.4675 -2219.4675 0.30813334 0.73836338 -0.17028227 0.35631892 -2219.4675 0 1513200 -2219.4675 -2219.4675 0.050627546 0.13765888 -0.17022637 0.18445014 -2219.4675 0 1513300 -2219.4675 -2219.4675 0.0017835698 0.013072098 -0.062789985 0.055068597 -2219.4675 0 1513400 -2219.4675 -2219.4675 -0.11697259 -0.14420833 -0.09010741 -0.11660203 -2219.4675 0 1513500 -2219.4675 -2219.4675 -0.044024719 -0.03711648 -0.054047511 -0.040910166 -2219.4675 0 1513600 -2219.4675 -2219.4675 -0.00034010418 0.0080195786 -0.0079450879 -0.0010948032 -2219.4675 0 1513700 -2219.4675 -2219.4675 -2.7465171e-06 2.6079606e-07 1.0587387e-06 -9.5590861e-06 -2219.4675 0 1513771 -2219.4675 -2219.4675 -4.5758462e-07 7.521505e-08 -5.9793803e-07 -8.5003088e-07 -2219.4675 0 Loop time of 4.09034 on 1 procs for 1234 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 = -2219.40956539 -2219.46750478 -2219.46750478 Force two-norm initial, final = 13.8553 9.92571e-10 Force max component initial, final = 12.9315 8.0743e-10 Final line search alpha, max atom move = 1 8.0743e-10 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1606 | 3.1606 | 3.1606 | 0.0 | 77.27 Neigh | 0.44368 | 0.44368 | 0.44368 | 0.0 | 10.85 Comm | 0.15316 | 0.15316 | 0.15316 | 0.0 | 3.74 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0013547 | 0.0013547 | 0.0013547 | 0.0 | 0.03 Other | | 0.3313 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 202 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513771 -2220.4016 -2220.4016 -4963.1231 2537.5891 -2844.6754 -14582.283 -2220.4016 0 1513800 -2220.4644 -2220.4644 -138.37108 360.33449 -570.89434 -204.55339 -2220.4644 0 1513900 -2220.4701 -2220.4701 -94.990579 -238.76091 66.536935 -112.74776 -2220.4701 0 1514000 -2220.4703 -2220.4703 -3.6224398 -9.8894099 8.4041985 -9.382108 -2220.4703 0 1514100 -2220.4703 -2220.4703 -8.7574886 5.752734 -0.91169106 -31.113509 -2220.4703 0 1514200 -2220.4703 -2220.4703 0.27516804 -0.14185417 0.76443651 0.20292179 -2220.4703 0 1514261 -2220.4703 -2220.4703 0.21124478 -0.033311988 0.40316699 0.26387933 -2220.4703 0 Loop time of 2.04548 on 1 procs for 490 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 = -2220.4015512 -2220.47031908 -2220.47031908 Force two-norm initial, final = 14.9296 0.000665624 Force max component initial, final = 13.8466 0.000382727 Final line search alpha, max atom move = 1 0.000382727 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3049 | 1.3049 | 1.3049 | 0.0 | 63.80 Neigh | 0.46474 | 0.46474 | 0.46474 | 0.0 | 22.72 Comm | 0.0954 | 0.0954 | 0.0954 | 0.0 | 4.66 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.03 Other | | 0.1797 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 192 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514261 -2221.4093 -2221.4093 -5004.9751 2797.6789 -3168.8527 -14643.752 -2221.4093 0 1514300 -2221.4736 -2221.4736 1584.7053 1954.1679 1877.504 922.44409 -2221.4736 0 1514400 -2221.4784 -2221.4784 2.9273654 -46.275506 54.964907 0.092695416 -2221.4784 0 1514500 -2221.4784 -2221.4784 9.0912961 -8.8426844 41.80978 -5.6932075 -2221.4784 0 1514600 -2221.4784 -2221.4784 -2.0827378 4.0029731 6.1783122 -16.429499 -2221.4784 0 1514700 -2221.4784 -2221.4784 0.016866351 0.2779743 -0.35151409 0.12413884 -2221.4784 0 1514800 -2221.4784 -2221.4784 0.16812471 0.11332569 -0.049628943 0.44067739 -2221.4784 0 1514900 -2221.4784 -2221.4784 0.0013634399 -0.033304776 0.048943469 -0.011548374 -2221.4784 0 1515000 -2221.4784 -2221.4784 0.0014604644 0.0024328037 0.0045587894 -0.0026101999 -2221.4784 0 1515100 -2221.4784 -2221.4784 5.7705471e-06 6.506124e-06 3.2643123e-06 7.5412049e-06 -2221.4784 0 1515121 -2221.4784 -2221.4784 7.1367026e-07 1.2955526e-06 9.4841246e-07 -1.0295432e-07 -2221.4784 0 Loop time of 4.15743 on 1 procs for 860 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 = -2221.4092756 -2221.47844229 -2221.47844229 Force two-norm initial, final = 15.0811 1.65149e-09 Force max component initial, final = 13.9004 1.22919e-09 Final line search alpha, max atom move = 1 1.22919e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9026 | 2.9026 | 2.9026 | 0.0 | 69.82 Neigh | 0.68331 | 0.68331 | 0.68331 | 0.0 | 16.44 Comm | 0.17533 | 0.17533 | 0.17533 | 0.0 | 4.22 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.024438 | 0.024438 | 0.024438 | 0.0 | 0.59 Other | | 0.3715 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 220 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 : 1515121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515121 -2222.2985 -2222.2985 -4266.9104 3027.4039 -3336.8685 -12491.267 -2222.2985 0 1515200 -2222.3498 -2222.3498 139.2614 35.991341 -871.61858 1253.4114 -2222.3498 0 1515300 -2222.3505 -2222.3505 16.146563 45.88683 -11.529784 14.082643 -2222.3505 0 1515400 -2222.3505 -2222.3505 -2.5473828 -3.0171134 -6.5704302 1.9453952 -2222.3505 0 1515500 -2222.3505 -2222.3505 0.24278411 1.4154414 4.3784892 -5.0655782 -2222.3505 0 1515600 -2222.3505 -2222.3505 0.33636553 0.20145724 0.51021962 0.29741972 -2222.3505 0 1515700 -2222.3505 -2222.3505 1.1994388 2.6025521 0.57005752 0.42570662 -2222.3505 0 1515800 -2222.3505 -2222.3505 0.28501087 -0.21533005 0.74188274 0.32847993 -2222.3505 0 1515900 -2222.3505 -2222.3505 2.7001781 0.77187908 3.2879493 4.040706 -2222.3505 0 1516000 -2222.3505 -2222.3505 0.12692407 0.092699462 0.1861981 0.10187464 -2222.3505 0 1516100 -2222.3505 -2222.3505 0.35041574 0.19507623 0.51764131 0.33852969 -2222.3505 0 1516102 -2222.3505 -2222.3505 0.12401136 0.19283245 -0.055403852 0.23460549 -2222.3505 0 Loop time of 4.08927 on 1 procs for 981 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 = -2222.29851267 -2222.35048484 -2222.35048484 Force two-norm initial, final = 13.1377 0.000445861 Force max component initial, final = 11.8533 0.000222638 Final line search alpha, max atom move = 1 0.000222638 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.093 | 3.093 | 3.093 | 0.0 | 75.64 Neigh | 0.50416 | 0.50416 | 0.50416 | 0.0 | 12.33 Comm | 0.11055 | 0.11055 | 0.11055 | 0.0 | 2.70 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.021221 | 0.021221 | 0.021221 | 0.0 | 0.52 Other | | 0.3601 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 230 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516102 -2222.8797 -2222.8797 -2747.3986 3120.4587 -3231.6979 -8130.9567 -2222.8797 0 1516200 -2222.9021 -2222.9021 -76.667011 -106.63233 -248.67762 125.30892 -2222.9021 0 1516300 -2222.9023 -2222.9023 13.50317 7.3977932 22.564631 10.547087 -2222.9023 0 1516400 -2222.9023 -2222.9023 12.189098 15.582105 5.5032488 15.481939 -2222.9023 0 1516500 -2222.9023 -2222.9023 -1.4486202 6.6234375 -18.395955 7.4266573 -2222.9023 0 1516600 -2222.9023 -2222.9023 0.16709241 2.8244047 2.8021712 -5.1252987 -2222.9023 0 1516700 -2222.9023 -2222.9023 -0.075748556 0.05775447 -0.083873479 -0.20112666 -2222.9023 0 1516764 -2222.9023 -2222.9023 -0.14227173 -0.10289203 -0.18084764 -0.14307551 -2222.9023 0 Loop time of 3.55044 on 1 procs for 662 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.87965129 -2222.90227228 -2222.90227228 Force two-norm initial, final = 9.14896 0.000360559 Force max component initial, final = 7.71362 0.000171559 Final line search alpha, max atom move = 1 0.000171559 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2413 | 2.2413 | 2.2413 | 0.0 | 63.13 Neigh | 0.84315 | 0.84315 | 0.84315 | 0.0 | 23.75 Comm | 0.1351 | 0.1351 | 0.1351 | 0.0 | 3.81 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.03 Other | | 0.3299 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 308 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516764 -2222.9536 -2222.9536 -229.72829 3058.456 -2805.9367 -941.70422 -2222.9536 0 1516800 -2222.9557 -2222.9557 332.64891 462.96164 -71.930209 606.91529 -2222.9557 0 1516900 -2222.9559 -2222.9559 71.876652 202.68839 -133.66267 146.60424 -2222.9559 0 1517000 -2222.9559 -2222.9559 25.302216 9.7305841 52.339376 13.836689 -2222.9559 0 1517100 -2222.9559 -2222.9559 -6.1436337 -9.4167007 1.212141 -10.226341 -2222.9559 0 1517200 -2222.9559 -2222.9559 1.7694527 1.3489203 1.9972228 1.962215 -2222.9559 0 1517300 -2222.9559 -2222.9559 0.088452701 0.21075547 -0.0018156551 0.056418291 -2222.9559 0 1517301 -2222.9559 -2222.9559 -0.1293711 -0.57213553 -0.45443789 0.63846012 -2222.9559 0 Loop time of 2.69845 on 1 procs for 537 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 = -2222.95357891 -2222.9559353 -2222.9559353 Force two-norm initial, final = 4.10716 0.000956353 Force max component initial, final = 2.90099 0.000605597 Final line search alpha, max atom move = 1 0.000605597 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8256 | 1.8256 | 1.8256 | 0.0 | 67.65 Neigh | 0.53661 | 0.53661 | 0.53661 | 0.0 | 19.89 Comm | 0.087698 | 0.087698 | 0.087698 | 0.0 | 3.25 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.03 Other | | 0.2476 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 194 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517301 -2222.4094 -2222.4094 2899.371 2718.0974 -2002.1617 7982.1775 -2222.4094 0 1517400 -2222.4298 -2222.4298 -40.694957 -155.6793 -22.332955 55.927381 -2222.4298 0 1517500 -2222.4302 -2222.4302 -22.654089 -44.037018 22.186625 -46.111874 -2222.4302 0 1517600 -2222.4302 -2222.4302 6.8596923 22.825985 2.5457929 -4.7927013 -2222.4302 0 1517700 -2222.4302 -2222.4302 -2.6197246 10.37988 -13.966637 -4.2724166 -2222.4302 0 1517800 -2222.4302 -2222.4302 -2.2998374 -6.7688886 -1.3017659 1.1711424 -2222.4302 0 1517900 -2222.4302 -2222.4302 -0.44417205 -0.98997318 0.4492643 -0.79180726 -2222.4302 0 1517951 -2222.4302 -2222.4302 -0.43513908 0.04344776 -0.41631046 -0.93255454 -2222.4302 0 Loop time of 3.01556 on 1 procs for 650 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 = -2222.40939616 -2222.43023451 -2222.43023451 Force two-norm initial, final = 8.59647 0.000994746 Force max component initial, final = 7.57111 0.000884498 Final line search alpha, max atom move = 1 0.000884498 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.952 | 1.952 | 1.952 | 0.0 | 64.73 Neigh | 0.69234 | 0.69234 | 0.69234 | 0.0 | 22.96 Comm | 0.11389 | 0.11389 | 0.11389 | 0.0 | 3.78 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.03 Other | | 0.2564 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 Neighbor list builds = 246 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517951 -2221.3148 -2221.3148 5845.1233 2011.6191 -1166.2472 16689.998 -2221.3148 0 1518000 -2221.3895 -2221.3895 114.37576 293.84325 404.04902 -354.76499 -2221.3895 0 1518100 -2221.3937 -2221.3937 -82.179036 -0.15348963 -18.453396 -227.93022 -2221.3937 0 1518200 -2221.3937 -2221.3937 -3.0084231 -16.100551 0.24274708 6.8325347 -2221.3937 0 1518300 -2221.3938 -2221.3938 -6.232697 -5.9490054 13.567369 -26.316454 -2221.3938 0 1518400 -2221.3938 -2221.3938 4.2048492 4.4047635 2.9925305 5.2172535 -2221.3938 0 1518500 -2221.3938 -2221.3938 0.012180934 0.72144253 -1.4535274 0.76862772 -2221.3938 0 1518600 -2221.3938 -2221.3938 -1.1021627 -1.2793274 -0.75107777 -1.2760828 -2221.3938 0 1518700 -2221.3938 -2221.3938 0.19030807 0.10440869 0.26529279 0.20122274 -2221.3938 0 1518800 -2221.3938 -2221.3938 0.0032534665 -0.023942382 -0.0055247979 0.039227579 -2221.3938 0 1518900 -2221.3938 -2221.3938 -0.0059641948 -0.012841321 -0.001032728 -0.0040185358 -2221.3938 0 1519000 -2221.3938 -2221.3938 0.00023264678 -0.0040067285 0.0079241885 -0.0032195197 -2221.3938 0 1519012 -2221.3938 -2221.3938 -0.0018235984 -0.0017500355 -0.0018043136 -0.0019164461 -2221.3938 0 Loop time of 4.23503 on 1 procs for 1061 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 = -2221.31484526 -2221.39375875 -2221.39375875 Force two-norm initial, final = 16.7519 3.38091e-06 Force max component initial, final = 15.833 1.81791e-06 Final line search alpha, max atom move = 1 1.81791e-06 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2241 | 3.2241 | 3.2241 | 0.0 | 76.13 Neigh | 0.47677 | 0.47677 | 0.47677 | 0.0 | 11.26 Comm | 0.20875 | 0.20875 | 0.20875 | 0.0 | 4.93 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0012996 | 0.0012996 | 0.0012996 | 0.0 | 0.03 Other | | 0.3239 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 234 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519012 -2219.8836 -2219.8836 7849.7924 1010.1544 -360.69463 22899.917 -2219.8836 0 1519100 -2220.0235 -2220.0235 -69.913015 -335.87271 189.25837 -63.124709 -2220.0235 0 1519200 -2220.0249 -2220.0249 50.426527 90.817743 76.617125 -16.155288 -2220.0249 0 1519300 -2220.025 -2220.025 -24.100309 56.826332 -106.4985 -22.628765 -2220.025 0 1519400 -2220.025 -2220.025 -3.7905412 -7.5676685 -4.310627 0.5066718 -2220.025 0 1519500 -2220.025 -2220.025 4.6059247 3.2680174 5.136186 5.4135707 -2220.025 0 1519600 -2220.025 -2220.025 -1.8430408 0.017426769 -2.280267 -3.266282 -2220.025 0 1519700 -2220.025 -2220.025 -1.4253605 -0.97675743 -3.0106212 -0.28870302 -2220.025 0 1519800 -2220.025 -2220.025 0.38662545 0.61578271 0.15687723 0.38721642 -2220.025 0 1519900 -2220.025 -2220.025 -0.0025716863 0.0039356678 0.0024441148 -0.014094841 -2220.025 0 1520000 -2220.025 -2220.025 -0.0068024815 -0.018277248 -0.010692867 0.0085626713 -2220.025 0 1520069 -2220.025 -2220.025 0.0087859339 0.0089335685 0.0084773222 0.0089469109 -2220.025 0 Loop time of 4.27693 on 1 procs for 1057 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 = -2219.88364477 -2220.02498028 -2220.02498028 Force two-norm initial, final = 22.7976 1.47344e-05 Force max component initial, final = 21.7311 8.48954e-06 Final line search alpha, max atom move = 1 8.48954e-06 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0229 | 3.0229 | 3.0229 | 0.0 | 70.68 Neigh | 0.7609 | 0.7609 | 0.7609 | 0.0 | 17.79 Comm | 0.17678 | 0.17678 | 0.17678 | 0.0 | 4.13 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 0.03 Other | | 0.3148 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 290 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 : 1520069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520069 -2218.3411 -2218.3411 8922.9729 189.09385 216.91737 26362.907 -2218.3411 0 1520100 -2218.5045 -2218.5045 410.56814 430.48781 655.20376 146.01286 -2218.5045 0 1520200 -2218.5189 -2218.5189 -482.83907 -1768.5901 -270.55151 590.62436 -2218.5189 0 1520300 -2218.5193 -2218.5193 -75.755286 -205.67865 -7.8534915 -13.73372 -2218.5193 0 1520400 -2218.5193 -2218.5193 24.009821 17.85886 -66.225863 120.39647 -2218.5193 0 1520500 -2218.5193 -2218.5193 -1.8475506 -2.0651101 2.3152863 -5.7928279 -2218.5193 0 1520600 -2218.5193 -2218.5193 0.060846646 0.13580232 -0.13329778 0.1800354 -2218.5193 0 1520700 -2218.5193 -2218.5193 0.00087440697 0.015808334 -0.022753007 0.009567894 -2218.5193 0 1520800 -2218.5193 -2218.5193 5.6317522e-05 5.787909e-05 5.7806784e-05 5.326669e-05 -2218.5193 0 1520894 -2218.5193 -2218.5193 8.9993372e-08 2.8513152e-08 8.1861097e-08 1.5960587e-07 -2218.5193 0 Loop time of 3.46474 on 1 procs for 825 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 = -2218.34106667 -2218.51934709 -2218.51934709 Force two-norm initial, final = 26.1843 5.58473e-10 Force max component initial, final = 25.0283 1.51515e-10 Final line search alpha, max atom move = 1 1.51515e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.483 | 2.483 | 2.483 | 0.0 | 71.67 Neigh | 0.62926 | 0.62926 | 0.62926 | 0.0 | 18.16 Comm | 0.089786 | 0.089786 | 0.089786 | 0.0 | 2.59 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.03 Other | | 0.2616 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 249 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520894 -2216.8454 -2216.8454 8889.1422 -631.49578 532.53665 26766.386 -2216.8454 0 1520900 -2216.9674 -2216.9674 -855.84226 -405.39706 381.36149 -2543.4912 -2216.9674 0 1521000 -2217.0255 -2217.0255 593.35863 649.9709 248.72964 881.37534 -2217.0255 0 1521100 -2217.0263 -2217.0263 28.636132 50.096662 8.2889877 27.522747 -2217.0263 0 1521200 -2217.0264 -2217.0264 26.344368 8.8291061 -10.134769 80.338767 -2217.0264 0 1521300 -2217.0264 -2217.0264 1.3276355 2.0115587 1.5993434 0.37200445 -2217.0264 0 1521400 -2217.0264 -2217.0264 -0.47983601 -1.5987888 0.60298871 -0.44370792 -2217.0264 0 1521500 -2217.0264 -2217.0264 -0.29710616 0.21746446 -0.33034886 -0.77843408 -2217.0264 0 1521600 -2217.0264 -2217.0264 0.04335732 0.045079926 -0.0095843389 0.094576374 -2217.0264 0 1521700 -2217.0264 -2217.0264 0.0030684859 -0.028348988 0.0067359266 0.030818519 -2217.0264 0 1521795 -2217.0264 -2217.0264 -0.00012621279 8.93656e-05 -0.00015966916 -0.00030833482 -2217.0264 0 Loop time of 3.80915 on 1 procs for 901 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 = -2216.84536195 -2217.02636922 -2217.02636922 Force two-norm initial, final = 26.5868 3.46256e-07 Force max component initial, final = 25.4243 2.92859e-07 Final line search alpha, max atom move = 1 2.92859e-07 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6108 | 2.6108 | 2.6108 | 0.0 | 68.54 Neigh | 0.68063 | 0.68063 | 0.68063 | 0.0 | 17.87 Comm | 0.14294 | 0.14294 | 0.14294 | 0.0 | 3.75 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.03 Other | | 0.3735 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59760 ave 59760 max 59760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59760 Ave neighs/atom = 515.172 Neighbor list builds = 277 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521795 -2215.4778 -2215.4778 8387.317 -1037.0236 657.74825 25541.226 -2215.4778 0 1521800 -2215.5805 -2215.5805 -14723.665 -13769.694 -12467.537 -17933.764 -2215.5805 0 1521900 -2215.638 -2215.638 -627.29862 -811.82848 -139.85556 -930.21183 -2215.638 0 1522000 -2215.6399 -2215.6399 -20.108452 -10.992977 -13.160982 -36.171398 -2215.6399 0 1522100 -2215.6399 -2215.6399 15.269789 4.3455225 10.558877 30.904968 -2215.6399 0 1522200 -2215.6399 -2215.6399 3.9426997 0.55165872 3.037442 8.2389983 -2215.6399 0 1522300 -2215.6399 -2215.6399 0.071336772 0.46062172 -1.2957014 1.04909 -2215.6399 0 1522400 -2215.6399 -2215.6399 0.0036100174 -0.022757476 0.026709633 0.0068778954 -2215.6399 0 1522500 -2215.6399 -2215.6399 -4.3973701e-08 2.2008571e-05 -1.3439971e-05 -8.7005208e-06 -2215.6399 0 1522572 -2215.6399 -2215.6399 -3.8240225e-08 5.4699289e-10 3.0554766e-09 -1.1832315e-07 -2215.6399 0 Loop time of 3.03189 on 1 procs for 777 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 = -2215.4778173 -2215.63988109 -2215.63988109 Force two-norm initial, final = 25.3597 2.42626e-10 Force max component initial, final = 24.2734 1.12446e-10 Final line search alpha, max atom move = 1 1.12446e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1847 | 2.1847 | 2.1847 | 0.0 | 72.06 Neigh | 0.49348 | 0.49348 | 0.49348 | 0.0 | 16.28 Comm | 0.12807 | 0.12807 | 0.12807 | 0.0 | 4.22 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.03 Other | | 0.2246 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59752 ave 59752 max 59752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59752 Ave neighs/atom = 515.103 Neighbor list builds = 222 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522572 -2214.2774 -2214.2774 7441.5581 -1320.3359 690.21006 22954.8 -2214.2774 0 1522600 -2214.3976 -2214.3976 170.22136 498.64552 -1390.1873 1402.2059 -2214.3976 0 1522700 -2214.4085 -2214.4085 -51.945531 -82.395104 -85.875442 12.433952 -2214.4085 0 1522800 -2214.4089 -2214.4089 28.115754 1.7425955 58.006663 24.598004 -2214.4089 0 1522900 -2214.409 -2214.409 -14.080434 -28.438472 -25.833643 12.030813 -2214.409 0 1523000 -2214.409 -2214.409 0.0042439581 0.075051651 -0.14794367 0.085623895 -2214.409 0 1523100 -2214.409 -2214.409 0.22273425 0.78919823 -1.3335198 1.2125243 -2214.409 0 1523200 -2214.409 -2214.409 -0.076345527 -0.51331763 0.46020948 -0.17592843 -2214.409 0 1523300 -2214.409 -2214.409 0.39499881 -1.3804714 0.58624686 1.979221 -2214.409 0 1523400 -2214.409 -2214.409 0.0022422528 -0.0071337251 0.015927902 -0.0020674186 -2214.409 0 1523500 -2214.409 -2214.409 0.00021938994 -0.00087601299 0.00094722238 0.00058696043 -2214.409 0 1523600 -2214.409 -2214.409 2.1079083e-05 1.0474432e-05 1.4737952e-05 3.8024866e-05 -2214.409 0 1523700 -2214.409 -2214.409 1.5090585e-06 1.4793613e-06 1.8092682e-06 1.2385462e-06 -2214.409 0 1523715 -2214.409 -2214.409 -1.7862718e-08 -1.403948e-08 -2.4061092e-09 -3.7142564e-08 -2214.409 0 Loop time of 4.80239 on 1 procs for 1143 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 = -2214.27736976 -2214.40895233 -2214.40895233 Force two-norm initial, final = 22.8063 1.70672e-10 Force max component initial, final = 21.8266 3.75927e-11 Final line search alpha, max atom move = 1 3.75927e-11 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.494 | 3.494 | 3.494 | 0.0 | 72.76 Neigh | 0.72858 | 0.72858 | 0.72858 | 0.0 | 15.17 Comm | 0.17304 | 0.17304 | 0.17304 | 0.0 | 3.60 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.01 Modify | 0.0013678 | 0.0013678 | 0.0013678 | 0.0 | 0.03 Other | | 0.405 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 Neighbor list builds = 265 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523715 -2213.2558 -2213.2558 6353.8087 -1418.5684 594.57287 19885.422 -2213.2558 0 1523800 -2213.3537 -2213.3537 -23.421886 -27.542124 -306.22104 263.49751 -2213.3537 0 1523900 -2213.3549 -2213.3549 16.774546 -51.289776 113.38107 -11.767661 -2213.3549 0 1524000 -2213.3549 -2213.3549 -5.083204 7.6280573 -17.950916 -4.9267532 -2213.3549 0 1524100 -2213.3549 -2213.3549 -1.1746755 -1.0332515 -1.3928239 -1.097951 -2213.3549 0 1524200 -2213.3549 -2213.3549 -1.2448726 -0.37328189 -1.9129426 -1.4483933 -2213.3549 0 1524254 -2213.3549 -2213.3549 -0.095008207 -0.022720678 -0.30023681 0.037932871 -2213.3549 0 Loop time of 2.32858 on 1 procs for 539 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 = -2213.255799 -2213.3548817 -2213.3548817 Force two-norm initial, final = 19.7647 0.000304587 Force max component initial, final = 18.9172 0.000285725 Final line search alpha, max atom move = 1 0.000285725 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6049 | 1.6049 | 1.6049 | 0.0 | 68.92 Neigh | 0.4237 | 0.4237 | 0.4237 | 0.0 | 18.20 Comm | 0.10378 | 0.10378 | 0.10378 | 0.0 | 4.46 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.03 Other | | 0.1954 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 199 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 : 1524254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524254 -2212.4116 -2212.4116 5246.332 -1361.486 507.62331 16592.859 -2212.4116 0 1524300 -2212.4791 -2212.4791 27.234663 93.444514 -132.22698 120.48646 -2212.4791 0 1524400 -2212.4812 -2212.4812 83.226999 131.65825 -32.040382 150.06313 -2212.4812 0 1524500 -2212.4813 -2212.4813 -36.160022 -61.464176 -8.0851802 -38.930711 -2212.4813 0 1524600 -2212.4813 -2212.4813 -11.811569 -15.270802 -6.4140629 -13.749842 -2212.4813 0 1524700 -2212.4813 -2212.4813 1.5790408 3.8957219 -1.3610751 2.2024758 -2212.4813 0 1524800 -2212.4813 -2212.4813 -0.28271708 -0.62265053 -0.092825273 -0.13267542 -2212.4813 0 1524900 -2212.4813 -2212.4813 -0.28513953 -0.392371 0.10333442 -0.56638202 -2212.4813 0 1525000 -2212.4813 -2212.4813 0.0037569669 -0.0093239433 0.011720504 0.0088743399 -2212.4813 0 1525100 -2212.4813 -2212.4813 1.1652417e-06 -5.9828326e-05 5.702412e-05 6.2999315e-06 -2212.4813 0 1525101 -2212.4813 -2212.4813 2.1783983e-06 2.5832278e-05 -1.7091153e-05 -2.2059301e-06 -2212.4813 0 Loop time of 3.74602 on 1 procs for 847 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 = -2212.41161886 -2212.48131055 -2212.48131055 Force two-norm initial, final = 16.5 5.66493e-08 Force max component initial, final = 15.7916 2.45947e-08 Final line search alpha, max atom move = 1 2.45947e-08 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6707 | 2.6707 | 2.6707 | 0.0 | 71.30 Neigh | 0.49419 | 0.49419 | 0.49419 | 0.0 | 13.19 Comm | 0.13329 | 0.13329 | 0.13329 | 0.0 | 3.56 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.03 Other | | 0.4465 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59633 ave 59633 max 59633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59633 Ave neighs/atom = 514.078 Neighbor list builds = 236 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525101 -2211.7396 -2211.7396 4151.2355 -1228.5592 444.38581 13237.88 -2211.7396 0 1525200 -2211.7846 -2211.7846 -20.454649 -255.07427 209.43333 -15.723011 -2211.7846 0 1525300 -2211.7847 -2211.7847 -6.969428 -7.8792532 -10.619913 -2.4091181 -2211.7847 0 1525400 -2211.7847 -2211.7847 10.99275 -27.774999 48.451861 12.301387 -2211.7847 0 1525500 -2211.7847 -2211.7847 -0.78474973 -0.57362668 -0.93146226 -0.84916027 -2211.7847 0 1525600 -2211.7847 -2211.7847 -0.0069671439 -0.26212809 -0.36640296 0.60762961 -2211.7847 0 1525700 -2211.7847 -2211.7847 -0.003614941 -0.0018536261 -0.0027940339 -0.0061971632 -2211.7847 0 1525800 -2211.7847 -2211.7847 -0.00028075859 0.00047593765 -0.00081416872 -0.00050404472 -2211.7847 0 1525887 -2211.7847 -2211.7847 6.6885083e-09 -2.7022625e-08 1.7004021e-08 3.008413e-08 -2211.7847 0 Loop time of 3.22092 on 1 procs for 786 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 = -2211.73962533 -2211.78470101 -2211.78470101 Force two-norm initial, final = 13.1749 1.45435e-10 Force max component initial, final = 12.6031 3.40739e-11 Final line search alpha, max atom move = 1 3.40739e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.333 | 2.333 | 2.333 | 0.0 | 72.43 Neigh | 0.51229 | 0.51229 | 0.51229 | 0.0 | 15.91 Comm | 0.13793 | 0.13793 | 0.13793 | 0.0 | 4.28 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.03 Other | | 0.2365 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8036 ave 8036 max 8036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59731 ave 59731 max 59731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59731 Ave neighs/atom = 514.922 Neighbor list builds = 214 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525887 -2211.2347 -2211.2347 3134.985 -922.73545 348.29943 9979.391 -2211.2347 0 1525900 -2211.2555 -2211.2555 446.26377 390.93391 -324.97392 1272.8313 -2211.2555 0 1526000 -2211.2605 -2211.2605 56.017803 339.93399 -110.94938 -60.931204 -2211.2605 0 1526100 -2211.2607 -2211.2607 34.284727 60.253007 18.043244 24.55793 -2211.2607 0 1526200 -2211.2607 -2211.2607 0.018950951 0.3043284 0.43564574 -0.68312128 -2211.2607 0 1526300 -2211.2607 -2211.2607 -0.0070827386 0.23242285 0.077639051 -0.33131011 -2211.2607 0 1526400 -2211.2607 -2211.2607 0.15589439 0.049857033 0.26681764 0.15100849 -2211.2607 0 1526500 -2211.2607 -2211.2607 0.12729175 0.17315983 0.15211082 0.056604596 -2211.2607 0 1526517 -2211.2607 -2211.2607 -0.055985129 -0.054915981 -0.084535867 -0.02850354 -2211.2607 0 Loop time of 2.68492 on 1 procs for 630 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 = -2211.23466911 -2211.26066073 -2211.26066073 Force two-norm initial, final = 9.93011 0.00013736 Force max component initial, final = 9.5037 8.05226e-05 Final line search alpha, max atom move = 1 8.05226e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.901 | 1.901 | 1.901 | 0.0 | 70.80 Neigh | 0.40868 | 0.40868 | 0.40868 | 0.0 | 15.22 Comm | 0.10976 | 0.10976 | 0.10976 | 0.0 | 4.09 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.03 Other | | 0.2646 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 193 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526517 -2210.8908 -2210.8908 2075.2048 -758.76845 207.58609 6776.7967 -2210.8908 0 1526600 -2210.9029 -2210.9029 -91.054267 -303.83968 4.9413185 25.735565 -2210.9029 0 1526700 -2210.903 -2210.903 -0.89034354 9.9697932 6.6287275 -19.269551 -2210.903 0 1526800 -2210.903 -2210.903 0.46450503 1.3302017 -0.84311032 0.90642366 -2210.903 0 1526900 -2210.903 -2210.903 0.38162099 0.3077585 0.70545543 0.13164905 -2210.903 0 1527000 -2210.903 -2210.903 0.48626578 0.65155595 0.51381377 0.29342761 -2210.903 0 1527100 -2210.903 -2210.903 -0.04046818 -0.38190709 0.12684671 0.13365584 -2210.903 0 1527200 -2210.903 -2210.903 -0.00026026119 0.0022916216 -0.0066343166 0.0035619114 -2210.903 0 1527300 -2210.903 -2210.903 -2.1906238e-07 -1.9932743e-06 1.2104506e-08 1.3239827e-06 -2210.903 0 1527400 -2210.903 -2210.903 -9.3497039e-08 -1.8602358e-07 -4.1344463e-08 -5.3123077e-08 -2210.903 0 1527408 -2210.903 -2210.903 1.5286502e-07 1.2283688e-07 1.0850668e-07 2.2725149e-07 -2210.903 0 Loop time of 3.83969 on 1 procs for 891 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 = -2210.89079367 -2210.90304239 -2210.90304239 Force two-norm initial, final = 6.75516 2.67693e-10 Force max component initial, final = 6.45522 2.16468e-10 Final line search alpha, max atom move = 1 2.16468e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9067 | 2.9067 | 2.9067 | 0.0 | 75.70 Neigh | 0.39868 | 0.39868 | 0.39868 | 0.0 | 10.38 Comm | 0.099527 | 0.099527 | 0.099527 | 0.0 | 2.59 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.03 Other | | 0.4334 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 170 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527408 -2210.7045 -2210.7045 1185.2007 -319.16118 165.02084 3709.7424 -2210.7045 0 1527500 -2210.7083 -2210.7083 7.8003589 -11.682393 17.109531 17.973938 -2210.7083 0 1527600 -2210.7083 -2210.7083 -9.5824015 0.55880452 -10.855198 -18.450811 -2210.7083 0 1527700 -2210.7083 -2210.7083 -3.3714857 -8.9231592 -8.9459954 7.7546976 -2210.7083 0 1527800 -2210.7083 -2210.7083 -0.88631133 -1.9247839 0.3190352 -1.0531853 -2210.7083 0 1527900 -2210.7083 -2210.7083 0.098103352 -0.47046391 0.47960973 0.28516423 -2210.7083 0 1527934 -2210.7083 -2210.7083 0.065644052 -0.1731603 0.39094246 -0.020850005 -2210.7083 0 Loop time of 2.52845 on 1 procs for 526 steps with 116 atoms 42.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.70451163 -2210.70833762 -2210.70833762 Force two-norm initial, final = 3.69362 0.000542387 Force max component initial, final = 3.53425 0.000372479 Final line search alpha, max atom move = 1 0.000372479 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6842 | 1.6842 | 1.6842 | 0.0 | 66.61 Neigh | 0.44644 | 0.44644 | 0.44644 | 0.0 | 17.66 Comm | 0.05812 | 0.05812 | 0.05812 | 0.0 | 2.30 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.01099 | 0.01099 | 0.01099 | 0.0 | 0.43 Other | | 0.3285 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 130 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 : 1527934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527934 -2210.6732 -2210.6732 300.82265 67.610326 86.829719 748.02791 -2210.6732 0 1528000 -2210.6735 -2210.6735 -0.87217899 -8.6344833 -60.548086 66.566033 -2210.6735 0 1528100 -2210.6735 -2210.6735 -6.2101309 10.812585 -27.091966 -2.3510118 -2210.6735 0 1528200 -2210.6735 -2210.6735 -1.1876229 -1.7805931 -1.4405026 -0.34177301 -2210.6735 0 1528300 -2210.6735 -2210.6735 -1.4321196 1.1355847 -2.2925657 -3.1393778 -2210.6735 0 1528400 -2210.6735 -2210.6735 -0.74432417 -0.67351913 -0.86240183 -0.69705154 -2210.6735 0 1528500 -2210.6735 -2210.6735 0.042090068 0.031527334 0.037858395 0.056884477 -2210.6735 0 1528600 -2210.6735 -2210.6735 0.021214853 0.012059323 0.023814795 0.027770442 -2210.6735 0 1528700 -2210.6735 -2210.6735 0.00030586864 -0.0011480362 0.0020618615 3.7806859e-06 -2210.6735 0 1528712 -2210.6735 -2210.6735 1.7736544e-05 -0.00031525862 -0.00018158629 0.00055005453 -2210.6735 0 Loop time of 2.78394 on 1 procs for 778 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 = -2210.67317612 -2210.67351053 -2210.67351053 Force two-norm initial, final = 0.777211 6.47649e-07 Force max component initial, final = 0.712706 5.24083e-07 Final line search alpha, max atom move = 1 5.24083e-07 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2234 | 2.2234 | 2.2234 | 0.0 | 79.86 Neigh | 0.21288 | 0.21288 | 0.21288 | 0.0 | 7.65 Comm | 0.064777 | 0.064777 | 0.064777 | 0.0 | 2.33 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.03 Other | | 0.2818 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59614 ave 59614 max 59614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59614 Ave neighs/atom = 513.914 Neighbor list builds = 123 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 : 1528712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528712 -2210.7965 -2210.7965 -718.38023 201.52754 -64.660528 -2292.0077 -2210.7965 0 1528800 -2210.7981 -2210.7981 -70.601202 55.877585 -227.07138 -40.609808 -2210.7981 0 1528900 -2210.7981 -2210.7981 7.12082 -4.4329323 6.2252567 19.570135 -2210.7981 0 1529000 -2210.7981 -2210.7981 0.5443562 3.196588 -2.4054867 0.84196726 -2210.7981 0 1529100 -2210.7981 -2210.7981 -1.4558077 -2.2150236 -0.9615736 -1.1908259 -2210.7981 0 1529184 -2210.7981 -2210.7981 0.0020108857 0.010261719 -0.0036780297 -0.00055103211 -2210.7981 0 Loop time of 1.79144 on 1 procs for 472 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 = -2210.79652585 -2210.79813551 -2210.79813551 Force two-norm initial, final = 2.28607 2.03222e-05 Force max component initial, final = 2.18382 9.77678e-06 Final line search alpha, max atom move = 1 9.77678e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3089 | 1.3089 | 1.3089 | 0.0 | 73.06 Neigh | 0.27033 | 0.27033 | 0.27033 | 0.0 | 15.09 Comm | 0.076659 | 0.076659 | 0.076659 | 0.0 | 4.28 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.012751 | 0.012751 | 0.012751 | 0.0 | 0.71 Other | | 0.1227 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 130 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529184 -2211.076 -2211.076 -1576.4454 543.54154 -144.35823 -5128.5194 -2211.076 0 1529200 -2211.0824 -2211.0824 5.6288422 92.246209 -84.11015 8.7504673 -2211.0824 0 1529300 -2211.0835 -2211.0835 19.870799 55.252653 37.260711 -32.900965 -2211.0835 0 1529400 -2211.0835 -2211.0835 -17.450991 -45.995743 5.4668922 -11.824123 -2211.0835 0 1529500 -2211.0835 -2211.0835 -6.9197317 -13.350672 2.0197663 -9.4282895 -2211.0835 0 1529600 -2211.0835 -2211.0835 -0.58240745 -0.76998484 -0.89016879 -0.08706873 -2211.0835 0 1529700 -2211.0835 -2211.0835 -0.014494341 -0.088856977 -0.0644765 0.10985045 -2211.0835 0 1529800 -2211.0835 -2211.0835 0.014477525 0.0048803058 -0.0038402078 0.042392476 -2211.0835 0 1529874 -2211.0835 -2211.0835 0.00044220617 -0.0011904697 0.0027729885 -0.00025590024 -2211.0835 0 Loop time of 2.74222 on 1 procs for 690 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 = -2211.07596178 -2211.08354655 -2211.08354655 Force two-norm initial, final = 5.10837 3.50856e-06 Force max component initial, final = 4.88618 2.64166e-06 Final line search alpha, max atom move = 1 2.64166e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8858 | 1.8858 | 1.8858 | 0.0 | 68.77 Neigh | 0.52488 | 0.52488 | 0.52488 | 0.0 | 19.14 Comm | 0.095867 | 0.095867 | 0.095867 | 0.0 | 3.50 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.03 Other | | 0.2347 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 228 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529874 -2211.5149 -2211.5149 -2468.5508 753.34829 -241.54677 -7917.454 -2211.5149 0 1529900 -2211.5315 -2211.5315 -1099.798 -3103.6897 174.63951 -370.34387 -2211.5315 0 1530000 -2211.533 -2211.533 -147.3836 -25.749095 -204.7964 -211.60532 -2211.533 0 1530100 -2211.5331 -2211.5331 4.2431357 -2.8612262 0.96772024 14.622913 -2211.5331 0 1530200 -2211.5331 -2211.5331 -0.27142324 0.081983454 0.0082019735 -0.90445514 -2211.5331 0 1530300 -2211.5331 -2211.5331 -0.41009703 -1.2675586 -1.1195527 1.1568203 -2211.5331 0 1530400 -2211.5331 -2211.5331 -0.24932665 -0.32749918 0.039135213 -0.45961598 -2211.5331 0 1530500 -2211.5331 -2211.5331 -0.036138009 -0.22181507 0.060863086 0.052537955 -2211.5331 0 1530600 -2211.5331 -2211.5331 0.0006986513 -0.0049061908 0.0038841129 0.0031180318 -2211.5331 0 1530700 -2211.5331 -2211.5331 9.0301928e-08 -1.3260353e-05 1.132294e-05 2.2083188e-06 -2211.5331 0 1530800 -2211.5331 -2211.5331 -2.760317e-07 -5.4752196e-07 6.9789678e-07 -9.7846993e-07 -2211.5331 0 1530845 -2211.5331 -2211.5331 4.7716006e-09 1.0428763e-07 8.9145659e-08 -1.7911849e-07 -2211.5331 0 Loop time of 3.28919 on 1 procs for 971 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.51485795 -2211.53307337 -2211.53307337 Force two-norm initial, final = 7.8767 2.28913e-10 Force max component initial, final = 7.54239 1.70633e-10 Final line search alpha, max atom move = 1 1.70633e-10 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4842 | 2.4842 | 2.4842 | 0.0 | 75.52 Neigh | 0.40698 | 0.40698 | 0.40698 | 0.0 | 12.37 Comm | 0.12657 | 0.12657 | 0.12657 | 0.0 | 3.85 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.03 Other | | 0.2702 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 182 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 : 1530845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530845 -2212.1181 -2212.1181 -3388.6986 891.04791 -390.12517 -10667.019 -2212.1181 0 1530900 -2212.1506 -2212.1506 -388.36828 -295.66973 -109.05081 -760.38429 -2212.1506 0 1531000 -2212.1516 -2212.1516 -48.067521 -27.608683 -37.815074 -78.778806 -2212.1516 0 1531100 -2212.1516 -2212.1516 9.4469559 56.503135 -35.459719 7.2974509 -2212.1516 0 1531200 -2212.1516 -2212.1516 -3.6294836 -7.1173884 -6.6930698 2.9220073 -2212.1516 0 1531300 -2212.1516 -2212.1516 -1.3303849 -1.5991644 -0.61412007 -1.7778704 -2212.1516 0 1531400 -2212.1516 -2212.1516 0.040736092 0.017087669 -0.04862775 0.15374836 -2212.1516 0 1531500 -2212.1516 -2212.1516 -0.050318348 -0.042502233 -0.15991567 0.051462863 -2212.1516 0 1531600 -2212.1516 -2212.1516 -0.00080328056 -0.0011859216 -0.0018500816 0.00062616147 -2212.1516 0 1531700 -2212.1516 -2212.1516 -7.7206296e-08 -5.9270655e-08 2.0955298e-08 -1.9330353e-07 -2212.1516 0 1531774 -2212.1516 -2212.1516 -8.2336094e-08 -3.9999499e-08 -1.1162258e-07 -9.5386199e-08 -2212.1516 0 Loop time of 3.37809 on 1 procs for 929 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.11808269 -2212.15162501 -2212.15162501 Force two-norm initial, final = 10.603 1.72174e-10 Force max component initial, final = 10.1597 1.06289e-10 Final line search alpha, max atom move = 1 1.06289e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.675 | 2.675 | 2.675 | 0.0 | 79.19 Neigh | 0.32339 | 0.32339 | 0.32339 | 0.0 | 9.57 Comm | 0.091671 | 0.091671 | 0.091671 | 0.0 | 2.71 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.03 Other | | 0.2867 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 192 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531774 -2212.8914 -2212.8914 -4222.8383 1069.0109 -425.21873 -13312.307 -2212.8914 0 1531800 -2212.9399 -2212.9399 341.25771 786.10899 39.78881 197.87532 -2212.9399 0 1531900 -2212.9446 -2212.9446 -241.48925 -632.10212 -322.80634 230.44071 -2212.9446 0 1532000 -2212.9447 -2212.9447 8.2702785 2.7454599 13.989636 8.07574 -2212.9447 0 1532100 -2212.9447 -2212.9447 -2.1302171 -14.937454 1.0329687 7.5138344 -2212.9447 0 1532200 -2212.9447 -2212.9447 0.023888721 2.6914079 0.98159239 -3.6013342 -2212.9447 0 1532213 -2212.9447 -2212.9447 0.15797533 0.38866001 0.25446057 -0.16919459 -2212.9447 0 Loop time of 1.67779 on 1 procs for 439 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 = -2212.89144913 -2212.94472527 -2212.94472527 Force two-norm initial, final = 13.2294 0.00074247 Force max component initial, final = 12.6758 0.000369942 Final line search alpha, max atom move = 1 0.000369942 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1071 | 1.1071 | 1.1071 | 0.0 | 65.98 Neigh | 0.4113 | 0.4113 | 0.4113 | 0.0 | 24.51 Comm | 0.059647 | 0.059647 | 0.059647 | 0.0 | 3.56 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.03 Other | | 0.09911 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 190 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532213 -2213.84 -2213.84 -5056.2814 1141.3316 -496.64592 -15813.53 -2213.84 0 1532300 -2213.9158 -2213.9158 283.48045 -107.11105 117.87994 839.67246 -2213.9158 0 1532400 -2213.917 -2213.917 -22.078613 47.740548 -97.245669 -16.73072 -2213.917 0 1532500 -2213.9171 -2213.9171 9.9916435 8.8564047 3.8809496 17.237576 -2213.9171 0 1532600 -2213.9171 -2213.9171 -6.5844073 -8.7216303 -1.8638811 -9.1677104 -2213.9171 0 1532700 -2213.9171 -2213.9171 -0.2702461 -0.27741778 -0.30832929 -0.22499123 -2213.9171 0 1532800 -2213.9171 -2213.9171 -0.099550674 -0.17541028 0.0062598597 -0.12950161 -2213.9171 0 1532863 -2213.9171 -2213.9171 0.012375684 0.031591446 -0.0014268868 0.0069624943 -2213.9171 0 Loop time of 2.45203 on 1 procs for 650 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 = -2213.84000375 -2213.91706805 -2213.91706805 Force two-norm initial, final = 15.7119 7.41629e-05 Force max component initial, final = 15.0525 3.00576e-05 Final line search alpha, max atom move = 1 3.00576e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6328 | 1.6328 | 1.6328 | 0.0 | 66.59 Neigh | 0.49157 | 0.49157 | 0.49157 | 0.0 | 20.05 Comm | 0.10419 | 0.10419 | 0.10419 | 0.0 | 4.25 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.03 Other | | 0.2225 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59718 ave 59718 max 59718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59718 Ave neighs/atom = 514.81 Neighbor list builds = 262 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532863 -2214.9649 -2214.9649 -5894.2413 1069.9997 -571.54432 -18181.179 -2214.9649 0 1532900 -2215.0612 -2215.0612 -540.38099 396.16161 -1662.8575 -354.44712 -2215.0612 0 1533000 -2215.0687 -2215.0687 22.846554 -251.19879 193.2069 126.53156 -2215.0687 0 1533100 -2215.0689 -2215.0689 -86.523193 -84.310233 -174.16483 -1.0945171 -2215.0689 0 1533200 -2215.0689 -2215.0689 -5.6869172 -17.380678 3.833702 -3.5137759 -2215.0689 0 1533300 -2215.0689 -2215.0689 -0.1920567 -1.1783823 -1.0090083 1.6112206 -2215.0689 0 1533400 -2215.0689 -2215.0689 0.62308301 -0.43922977 1.4127159 0.89576288 -2215.0689 0 1533476 -2215.0689 -2215.0689 0.016745333 0.058284639 0.055721378 -0.063770017 -2215.0689 0 Loop time of 2.22658 on 1 procs for 613 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 = -2214.96486345 -2215.06886997 -2215.06886997 Force two-norm initial, final = 18.0528 0.000113715 Force max component initial, final = 17.2993 6.06777e-05 Final line search alpha, max atom move = 1 6.06777e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4889 | 1.4889 | 1.4889 | 0.0 | 66.87 Neigh | 0.45884 | 0.45884 | 0.45884 | 0.0 | 20.61 Comm | 0.099769 | 0.099769 | 0.099769 | 0.0 | 4.48 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.03 Other | | 0.1782 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 234 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 : 1533476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533476 -2216.258 -2216.258 -6567.3654 979.8911 -565.83993 -20116.147 -2216.258 0 1533500 -2216.3722 -2216.3722 305.59817 520.06234 -1664.5317 2061.2639 -2216.3722 0 1533600 -2216.3876 -2216.3876 -176.31213 -85.242403 -268.97091 -174.72307 -2216.3876 0 1533700 -2216.388 -2216.388 3.5924227 19.507379 20.167352 -28.897463 -2216.388 0 1533800 -2216.388 -2216.388 -1.567143 -0.76824173 -2.9888784 -0.94430888 -2216.388 0 1533900 -2216.388 -2216.388 0.20300813 0.35248768 0.15996267 0.096574026 -2216.388 0 1533998 -2216.388 -2216.388 0.52188383 1.2224049 0.027632771 0.31561383 -2216.388 0 Loop time of 2.47676 on 1 procs for 522 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 = -2216.25804524 -2216.38803106 -2216.38803106 Force two-norm initial, final = 19.9734 0.00128002 Force max component initial, final = 19.1316 0.0011619 Final line search alpha, max atom move = 1 0.0011619 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5277 | 1.5277 | 1.5277 | 0.0 | 61.68 Neigh | 0.61091 | 0.61091 | 0.61091 | 0.0 | 24.67 Comm | 0.12155 | 0.12155 | 0.12155 | 0.0 | 4.91 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.0093927 | 0.0093927 | 0.0093927 | 0.0 | 0.38 Other | | 0.207 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 204 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533998 -2217.6881 -2217.6881 -7139.602 642.59026 -486.84256 -21574.554 -2217.6881 0 1534000 -2217.6966 -2217.6966 -3645.3912 -5643.332 -5453.8852 161.04354 -2217.6966 0 1534100 -2217.839 -2217.839 -485.66647 -174.90551 -810.96615 -471.12776 -2217.839 0 1534200 -2217.8395 -2217.8395 8.5222936 17.426202 34.631899 -26.49122 -2217.8395 0 1534300 -2217.8395 -2217.8395 7.5979255 6.7983685 21.544866 -5.5494585 -2217.8395 0 1534400 -2217.8395 -2217.8395 -0.59169611 -6.7031749 -2.439245 7.3673316 -2217.8395 0 1534500 -2217.8395 -2217.8395 -1.0758941 -2.352341 -2.5383906 1.6630495 -2217.8395 0 1534600 -2217.8395 -2217.8395 0.31318949 1.1779704 -0.6427264 0.40432441 -2217.8395 0 1534700 -2217.8395 -2217.8395 -0.35187227 -0.4017538 -0.37061079 -0.28325221 -2217.8395 0 1534800 -2217.8395 -2217.8395 -5.9681781e-05 -0.00010821936 -0.0058466252 0.0057757993 -2217.8395 0 1534900 -2217.8395 -2217.8395 0.00011704759 0.00029793422 8.9855212e-06 4.4223032e-05 -2217.8395 0 1535000 -2217.8395 -2217.8395 5.3738258e-07 1.5650654e-06 9.7577058e-07 -9.2868828e-07 -2217.8395 0 1535021 -2217.8395 -2217.8395 -1.7973015e-08 -3.5377162e-08 -6.5638917e-08 4.7097035e-08 -2217.8395 0 Loop time of 4.31245 on 1 procs for 1023 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 = -2217.68810412 -2217.83948352 -2217.83948352 Force two-norm initial, final = 21.4065 1.01723e-10 Force max component initial, final = 20.5084 6.23663e-11 Final line search alpha, max atom move = 1 6.23663e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1164 | 3.1164 | 3.1164 | 0.0 | 72.27 Neigh | 0.58033 | 0.58033 | 0.58033 | 0.0 | 13.46 Comm | 0.22779 | 0.22779 | 0.22779 | 0.0 | 5.28 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.01 Modify | 0.0013089 | 0.0013089 | 0.0013089 | 0.0 | 0.03 Other | | 0.3863 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 233 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 : 1535021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535021 -2219.1926 -2219.1926 -7302.7608 187.68218 -291.48819 -21804.476 -2219.1926 0 1535100 -2219.3495 -2219.3495 251.56309 20.69037 439.04155 294.95734 -2219.3495 0 1535200 -2219.3508 -2219.3508 33.003195 57.27721 9.1641804 32.568194 -2219.3508 0 1535300 -2219.3508 -2219.3508 -35.918931 -53.599242 -8.3176524 -45.839898 -2219.3508 0 1535400 -2219.3508 -2219.3508 -1.7048455 -2.8311944 -0.8607415 -1.4226005 -2219.3508 0 1535500 -2219.3508 -2219.3508 -1.7655375 -7.3987935 0.94386569 1.1583153 -2219.3508 0 1535600 -2219.3508 -2219.3508 0.38936936 3.0168415 -0.51315146 -1.3355819 -2219.3508 0 1535700 -2219.3508 -2219.3508 0.38426026 0.3679212 0.46934457 0.31551501 -2219.3508 0 1535800 -2219.3508 -2219.3508 0.02376087 -0.010923557 0.047671346 0.034534821 -2219.3508 0 1535900 -2219.3508 -2219.3508 8.3381952e-05 3.376969e-05 -0.00017396435 0.00039034052 -2219.3508 0 1536000 -2219.3508 -2219.3508 5.3160275e-05 8.3985823e-05 3.7816379e-05 3.7678622e-05 -2219.3508 0 1536082 -2219.3508 -2219.3508 -1.6529638e-07 -8.7967034e-08 -1.2338394e-07 -2.8453817e-07 -2219.3508 0 Loop time of 4.96477 on 1 procs for 1061 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 = -2219.19259868 -2219.35082134 -2219.35082134 Force two-norm initial, final = 21.6425 4.83196e-10 Force max component initial, final = 20.7161 2.70353e-10 Final line search alpha, max atom move = 1 2.70353e-10 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6613 | 3.6613 | 3.6613 | 0.0 | 73.75 Neigh | 0.69874 | 0.69874 | 0.69874 | 0.0 | 14.07 Comm | 0.1905 | 0.1905 | 0.1905 | 0.0 | 3.84 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 0.03 Other | | 0.4126 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 276 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536082 -2220.6566 -2220.6566 -6959.0906 -453.10203 87.091897 -20511.262 -2220.6566 0 1536100 -2220.7763 -2220.7763 -738.57018 -429.1828 -566.31405 -1220.2137 -2220.7763 0 1536200 -2220.798 -2220.798 29.939925 -37.962103 -13.574826 141.3567 -2220.798 0 1536300 -2220.7983 -2220.7983 -138.78161 -13.96135 -18.596436 -383.78706 -2220.7983 0 1536400 -2220.7983 -2220.7983 -9.0221636 -1.7184521 -9.8092612 -15.538778 -2220.7983 0 1536500 -2220.7983 -2220.7983 -0.53258706 -0.44618529 -0.5318016 -0.6197743 -2220.7983 0 1536600 -2220.7983 -2220.7983 -0.0054358369 0.0072154862 -0.062507191 0.038984195 -2220.7983 0 1536620 -2220.7983 -2220.7983 0.0019896933 0.0020031032 0.019882329 -0.015916353 -2220.7983 0 Loop time of 2.48873 on 1 procs for 538 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 = -2220.65657868 -2220.79831435 -2220.79831435 Force two-norm initial, final = 20.3745 4.47457e-05 Force max component initial, final = 19.4773 1.88717e-05 Final line search alpha, max atom move = 1 1.88717e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6036 | 1.6036 | 1.6036 | 0.0 | 64.43 Neigh | 0.59161 | 0.59161 | 0.59161 | 0.0 | 23.77 Comm | 0.15525 | 0.15525 | 0.15525 | 0.0 | 6.24 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.03 Other | | 0.1374 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 246 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536620 -2221.9064 -2221.9064 -5814.5121 -1284.2592 701.89738 -16861.174 -2221.9064 0 1536700 -2222.002 -2222.002 0.39110381 -382.82257 874.42728 -490.43139 -2222.002 0 1536800 -2222.0032 -2222.0032 5.2162523 -7.9596527 1.2434051 22.365005 -2222.0032 0 1536900 -2222.0033 -2222.0033 -17.375484 18.736253 -4.2029497 -66.659756 -2222.0033 0 1537000 -2222.0033 -2222.0033 7.1785349 4.2608073 5.2332553 12.041542 -2222.0033 0 1537100 -2222.0033 -2222.0033 0.015256862 -0.08686237 0.10832188 0.024311074 -2222.0033 0 1537200 -2222.0033 -2222.0033 0.00049777824 0.00059897475 0.00018106585 0.0007132941 -2222.0033 0 1537300 -2222.0033 -2222.0033 6.9836645e-06 1.4642841e-06 1.0260769e-07 1.9384102e-05 -2222.0033 0 1537325 -2222.0033 -2222.0033 3.9815594e-07 4.2059033e-07 1.2634942e-06 -4.8961668e-07 -2222.0033 0 Loop time of 2.97386 on 1 procs for 705 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 = -2221.90639381 -2222.00326076 -2222.00326076 Force two-norm initial, final = 16.8262 8.27816e-09 Force max component initial, final = 16.0035 1.61984e-09 Final line search alpha, max atom move = 1 1.61984e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.86 | 1.86 | 1.86 | 0.0 | 62.55 Neigh | 0.52322 | 0.52322 | 0.52322 | 0.0 | 17.59 Comm | 0.15963 | 0.15963 | 0.15963 | 0.0 | 5.37 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.03 Other | | 0.4299 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59871 ave 59871 max 59871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59871 Ave neighs/atom = 516.129 Neighbor list builds = 241 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537325 -2222.7293 -2222.7293 -3844.2699 -2175.2556 1478.5417 -10836.096 -2222.7293 0 1537400 -2222.7682 -2222.7682 -1287.1363 -1605.0598 -765.82991 -1490.5192 -2222.7682 0 1537500 -2222.7695 -2222.7695 -25.980635 -27.751283 -18.827891 -31.36273 -2222.7695 0 1537600 -2222.7695 -2222.7695 -13.180344 -30.032216 5.8365454 -15.34536 -2222.7695 0 1537700 -2222.7695 -2222.7695 -6.0082749 -5.7540823 -9.6910438 -2.5796988 -2222.7695 0 1537800 -2222.7695 -2222.7695 -0.11624172 0.14936504 -0.18863971 -0.30945048 -2222.7695 0 1537900 -2222.7695 -2222.7695 -0.011187297 0.024733414 -0.0055322183 -0.052763086 -2222.7695 0 1537951 -2222.7695 -2222.7695 -0.010955491 0.011545183 -0.027353415 -0.01705824 -2222.7695 0 Loop time of 2.80418 on 1 procs for 626 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.72930401 -2222.76949499 -2222.76949499 Force two-norm initial, final = 11.0784 5.02734e-05 Force max component initial, final = 10.281 2.59447e-05 Final line search alpha, max atom move = 1 2.59447e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9696 | 1.9696 | 1.9696 | 0.0 | 70.24 Neigh | 0.58902 | 0.58902 | 0.58902 | 0.0 | 21.01 Comm | 0.053884 | 0.053884 | 0.053884 | 0.0 | 1.92 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.012946 | 0.012946 | 0.012946 | 0.0 | 0.46 Other | | 0.1785 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59880 ave 59880 max 59880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59880 Ave neighs/atom = 516.207 Neighbor list builds = 227 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 : 1537951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537951 -2222.9653 -2222.9653 -1069.0361 -2886.9857 2427.5084 -2747.631 -2222.9653 0 1538000 -2222.9696 -2222.9696 176.77588 11.998257 296.28321 222.04618 -2222.9696 0 1538100 -2222.9698 -2222.9698 -27.689203 -18.123868 -31.590618 -33.353122 -2222.9698 0 1538200 -2222.9698 -2222.9698 -10.589465 -9.852745 4.2512247 -26.166875 -2222.9698 0 1538300 -2222.9698 -2222.9698 -1.7871166 -0.90513357 -3.9771375 -0.47907878 -2222.9698 0 1538400 -2222.9698 -2222.9698 -0.23272388 -0.38928902 -0.31927156 0.010388934 -2222.9698 0 1538500 -2222.9698 -2222.9698 -0.038331861 -0.04605395 -0.075890014 0.0069483823 -2222.9698 0 1538600 -2222.9698 -2222.9698 -0.027774208 0.0065454288 -0.01667136 -0.073196692 -2222.9698 0 1538700 -2222.9698 -2222.9698 -0.0042870625 -0.0050099432 -0.004306259 -0.0035449852 -2222.9698 0 Loop time of 3.23002 on 1 procs for 749 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 = -2222.96530662 -2222.96983819 -2222.96983819 Force two-norm initial, final = 4.56209 1.57932e-05 Force max component initial, final = 2.73846 4.75235e-06 Final line search alpha, max atom move = 1 4.75235e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3355 | 2.3355 | 2.3355 | 0.0 | 72.31 Neigh | 0.4923 | 0.4923 | 0.4923 | 0.0 | 15.24 Comm | 0.15252 | 0.15252 | 0.15252 | 0.0 | 4.72 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.03 Other | | 0.2486 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59974 ave 59974 max 59974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59974 Ave neighs/atom = 517.017 Neighbor list builds = 232 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538700 -2222.6096 -2222.6096 1702.3538 -3483.3912 3217.5707 5372.8819 -2222.6096 0 1538800 -2222.6203 -2222.6203 9.3270511 15.598794 9.6226905 2.7596682 -2222.6203 0 1538900 -2222.6203 -2222.6203 -74.434524 -63.086582 -121.68751 -38.529476 -2222.6203 0 1539000 -2222.6203 -2222.6203 20.795769 22.787201 38.364392 1.2357135 -2222.6203 0 1539100 -2222.6203 -2222.6203 9.8190233 12.134256 14.406798 2.9160164 -2222.6203 0 1539200 -2222.6203 -2222.6203 2.1842598 -0.42823213 1.4531558 5.5278556 -2222.6203 0 1539300 -2222.6203 -2222.6203 0.27867371 1.0411203 -0.14213938 -0.062959743 -2222.6203 0 1539371 -2222.6203 -2222.6203 -0.088417077 -0.082724084 -0.26213369 0.079606543 -2222.6203 0 Loop time of 2.20261 on 1 procs for 671 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 = -2222.60958156 -2222.62033946 -2222.62033946 Force two-norm initial, final = 7.02305 0.000328147 Force max component initial, final = 5.09615 0.000248624 Final line search alpha, max atom move = 1 0.000248624 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6079 | 1.6079 | 1.6079 | 0.0 | 73.00 Neigh | 0.34028 | 0.34028 | 0.34028 | 0.0 | 15.45 Comm | 0.066962 | 0.066962 | 0.066962 | 0.0 | 3.04 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.03 Other | | 0.1866 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 206 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 : 1539371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539371 -2221.825 -2221.825 4137.4321 -3395.5635 3716.4706 12091.389 -2221.825 0 1539400 -2221.8644 -2221.8644 -289.58385 -1285.1263 -221.01094 637.3857 -2221.8644 0 1539500 -2221.8676 -2221.8676 -26.393579 39.559028 -69.561582 -49.178182 -2221.8676 0 1539600 -2221.8677 -2221.8677 -13.400081 -25.059249 -11.349001 -3.7919934 -2221.8677 0 1539700 -2221.8677 -2221.8677 -1.0351523 -2.1946771 1.6298478 -2.5406275 -2221.8677 0 1539800 -2221.8677 -2221.8677 -0.43033045 0.81671899 -1.9215461 -0.18616419 -2221.8677 0 1539900 -2221.8677 -2221.8677 -0.34800197 -0.1637955 -0.84191403 -0.038296377 -2221.8677 0 1539933 -2221.8677 -2221.8677 0.022118936 0.035215726 0.0045681321 0.026572951 -2221.8677 0 Loop time of 2.14278 on 1 procs for 562 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 = -2221.82496265 -2221.86770289 -2221.86770289 Force two-norm initial, final = 12.9412 5.2432e-05 Force max component initial, final = 11.4697 3.3419e-05 Final line search alpha, max atom move = 1 3.3419e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4619 | 1.4619 | 1.4619 | 0.0 | 68.22 Neigh | 0.44753 | 0.44753 | 0.44753 | 0.0 | 20.89 Comm | 0.075909 | 0.075909 | 0.075909 | 0.0 | 3.54 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.03 Other | | 0.1567 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 190 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539933 -2220.8322 -2220.8322 5337.5217 -3397.2434 3759.7696 15650.039 -2220.8322 0 1540000 -2220.8999 -2220.8999 -446.23461 -1471.5097 -2407.8672 2540.673 -2220.8999 0 1540100 -2220.9014 -2220.9014 -34.71637 -71.128316 -8.5454041 -24.475391 -2220.9014 0 1540200 -2220.9014 -2220.9014 3.1939853 6.0249928 -3.3951136 6.9520768 -2220.9014 0 1540300 -2220.9014 -2220.9014 1.5711068 7.6777391 -0.98870131 -1.9757174 -2220.9014 0 1540400 -2220.9014 -2220.9014 -1.2419711 -1.0947797 -1.9661085 -0.66502497 -2220.9014 0 1540500 -2220.9014 -2220.9014 0.037478242 -0.094827721 -0.019897369 0.22715981 -2220.9014 0 1540540 -2220.9014 -2220.9014 0.42917677 0.62010434 -0.11555219 0.78297816 -2220.9014 0 Loop time of 2.22074 on 1 procs for 607 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.83218599 -2220.90142799 -2220.90142799 Force two-norm initial, final = 16.294 0.000970072 Force max component initial, final = 14.8488 0.000742843 Final line search alpha, max atom move = 1 0.000742843 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4747 | 1.4747 | 1.4747 | 0.0 | 66.41 Neigh | 0.42634 | 0.42634 | 0.42634 | 0.0 | 19.20 Comm | 0.10206 | 0.10206 | 0.10206 | 0.0 | 4.60 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.03 Other | | 0.2168 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59910 ave 59910 max 59910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59910 Ave neighs/atom = 516.466 Neighbor list builds = 223 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540540 -2221.7323 -2221.7323 -4448.8267 -777.06354 119.76455 -12689.181 -2221.7323 0 1540600 -2221.7826 -2221.7826 65.801766 -832.09054 506.1851 523.31074 -2221.7826 0 1540700 -2221.7844 -2221.7844 -35.890693 512.71422 -529.94665 -90.439645 -2221.7844 0 1540800 -2221.7845 -2221.7845 7.4798249 2.5591492 13.660359 6.2199669 -2221.7845 0 1540900 -2221.7845 -2221.7845 -7.6794741 -10.871468 1.5058741 -13.672828 -2221.7845 0 1541000 -2221.7845 -2221.7845 1.3075135 2.3796081 -0.60997277 2.1529052 -2221.7845 0 1541100 -2221.7845 -2221.7845 -0.24645812 -0.517897 -0.45061698 0.22913962 -2221.7845 0 1541169 -2221.7845 -2221.7845 0.32443594 0.21461523 0.33542608 0.42326652 -2221.7845 0 Loop time of 2.99684 on 1 procs for 629 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 = -2221.73234816 -2221.7845382 -2221.7845382 Force two-norm initial, final = 12.6309 0.000702452 Force max component initial, final = 12.0432 0.000401739 Final line search alpha, max atom move = 1 0.000401739 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.062 | 2.062 | 2.062 | 0.0 | 68.81 Neigh | 0.51442 | 0.51442 | 0.51442 | 0.0 | 17.17 Comm | 0.17108 | 0.17108 | 0.17108 | 0.0 | 5.71 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.03 Other | | 0.2484 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59942 ave 59942 max 59942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59942 Ave neighs/atom = 516.741 Neighbor list builds = 216 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 : 1541169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541169 -2220.7505 -2220.7505 5522.4138 -3349.4251 4035.2567 15881.41 -2220.7505 0 1541200 -2220.815 -2220.815 -1457.8865 -997.87409 -2808.5636 -567.22183 -2220.815 0 1541300 -2220.8194 -2220.8194 113.16987 899.83936 293.45487 -853.78461 -2220.8194 0 1541400 -2220.8196 -2220.8196 15.038735 2.2554569 11.04911 31.811638 -2220.8196 0 1541500 -2220.8196 -2220.8196 10.704127 23.264571 13.946058 -5.0982492 -2220.8196 0 1541600 -2220.8196 -2220.8196 1.5992978 0.84059691 -2.9249317 6.8822282 -2220.8196 0 1541700 -2220.8196 -2220.8196 2.5475298 3.1091156 1.6254044 2.9080694 -2220.8196 0 1541800 -2220.8196 -2220.8196 0.13187547 0.24782843 0.30476796 -0.15696998 -2220.8196 0 1541900 -2220.8196 -2220.8196 0.0060740109 0.05163469 0.050142847 -0.083555505 -2220.8196 0 1541999 -2220.8196 -2220.8196 0.0013464891 0.0021450984 0.00066829183 0.0012260769 -2220.8196 0 Loop time of 3.80729 on 1 procs for 830 steps with 116 atoms 39.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.75054775 -2220.81957274 -2220.81957274 Force two-norm initial, final = 16.539 2.70735e-06 Force max component initial, final = 15.0686 2.03625e-06 Final line search alpha, max atom move = 1 2.03625e-06 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7203 | 2.7203 | 2.7203 | 0.0 | 71.45 Neigh | 0.60692 | 0.60692 | 0.60692 | 0.0 | 15.94 Comm | 0.1293 | 0.1293 | 0.1293 | 0.0 | 3.40 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.02 Other | | 0.3496 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 247 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541999 -2219.8189 -2219.8189 5285.2501 -2964.1211 3509.508 15310.364 -2219.8189 0 1542000 -2219.8225 -2219.8225 -3616.8125 -4867.8025 -3171.7495 -2810.8856 -2219.8225 0 1542100 -2219.8831 -2219.8831 -15.081621 -34.880886 -9.065452 -1.298526 -2219.8831 0 1542200 -2219.8836 -2219.8836 0.54087265 -0.039105101 12.378376 -10.716653 -2219.8836 0 1542300 -2219.8836 -2219.8836 -5.4122101 -5.4388236 -7.4858355 -3.3119712 -2219.8836 0 1542400 -2219.8836 -2219.8836 -0.63812904 -0.91052893 -0.60381882 -0.40003937 -2219.8836 0 1542500 -2219.8836 -2219.8836 2.8587695 2.3396215 5.7579019 0.47878503 -2219.8836 0 1542600 -2219.8836 -2219.8836 0.11885077 -0.084464191 0.38174329 0.059273204 -2219.8836 0 1542700 -2219.8836 -2219.8836 -0.26260175 -0.29386703 -0.18627479 -0.30766343 -2219.8836 0 1542800 -2219.8836 -2219.8836 0.028096621 0.021241821 0.03542768 0.027620362 -2219.8836 0 1542900 -2219.8836 -2219.8836 9.7517539e-05 -0.0021211868 0.0047245019 -0.0023107626 -2219.8836 0 1543000 -2219.8836 -2219.8836 -4.5042295e-05 9.1077988e-08 -0.00017716697 4.1949009e-05 -2219.8836 0 1543100 -2219.8836 -2219.8836 -6.8303505e-07 -5.9594902e-07 -1.5284487e-06 7.5292585e-08 -2219.8836 0 1543172 -2219.8836 -2219.8836 1.4353954e-07 9.7011653e-08 2.0896741e-07 1.2463956e-07 -2219.8836 0 Loop time of 4.43274 on 1 procs for 1173 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 = -2219.81885659 -2219.88363361 -2219.88363361 Force two-norm initial, final = 15.8315 2.49418e-10 Force max component initial, final = 14.5313 1.98382e-10 Final line search alpha, max atom move = 1 1.98382e-10 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2756 | 3.2756 | 3.2756 | 0.0 | 73.90 Neigh | 0.56751 | 0.56751 | 0.56751 | 0.0 | 12.80 Comm | 0.1588 | 0.1588 | 0.1588 | 0.0 | 3.58 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.03 Other | | 0.4293 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59894 ave 59894 max 59894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59894 Ave neighs/atom = 516.328 Neighbor list builds = 221 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543172 -2219.0046 -2219.0046 4712.8646 -2420.2633 2923.2943 13635.563 -2219.0046 0 1543200 -2219.0518 -2219.0518 -77.191133 -291.71755 87.496965 -27.352813 -2219.0518 0 1543300 -2219.0558 -2219.0558 -316.20402 -210.39776 -380.77093 -357.44337 -2219.0558 0 1543400 -2219.056 -2219.056 -114.47647 -163.90709 -200.75783 21.235497 -2219.056 0 1543500 -2219.056 -2219.056 5.6522348 12.673152 15.868776 -11.585223 -2219.056 0 1543600 -2219.056 -2219.056 -0.28973132 -0.69313758 2.8283689 -3.0044253 -2219.056 0 1543700 -2219.056 -2219.056 -0.15295484 -0.16821202 -0.18882554 -0.10182698 -2219.056 0 1543800 -2219.056 -2219.056 -0.00073559059 0.0009833345 -0.00057872823 -0.0026113781 -2219.056 0 1543860 -2219.056 -2219.056 -0.0012490897 -0.0031768814 0.00094526978 -0.0015156575 -2219.056 0 Loop time of 2.61481 on 1 procs for 688 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.00460257 -2219.05600706 -2219.05600706 Force two-norm initial, final = 14.0201 3.58236e-06 Force max component initial, final = 12.9457 3.01724e-06 Final line search alpha, max atom move = 1 3.01724e-06 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 | 71.67 Neigh | 0.37179 | 0.37179 | 0.37179 | 0.0 | 14.22 Comm | 0.10329 | 0.10329 | 0.10329 | 0.0 | 3.95 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.03 Other | | 0.2646 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59898 ave 59898 max 59898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59898 Ave neighs/atom = 516.362 Neighbor list builds = 159 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543860 -2218.3454 -2218.3454 3794.8358 -1940.8224 2257.3882 11067.942 -2218.3454 0 1543900 -2218.378 -2218.378 -95.87449 -42.001599 -32.289274 -213.3326 -2218.378 0 1544000 -2218.3796 -2218.3796 -708.54311 -1167.6634 -195.5619 -762.40403 -2218.3796 0 1544100 -2218.3798 -2218.3798 0.17938016 -9.2248443 7.2460336 2.5169512 -2218.3798 0 1544200 -2218.3798 -2218.3798 -12.556805 -18.454148 -24.106571 4.8903044 -2218.3798 0 1544300 -2218.3798 -2218.3798 0.64706112 0.75352643 0.52660916 0.66104777 -2218.3798 0 1544400 -2218.3798 -2218.3798 0.026591069 0.031054815 0.08794096 -0.03922257 -2218.3798 0 1544413 -2218.3798 -2218.3798 -0.0093656029 -0.034051101 0.051054784 -0.045100491 -2218.3798 0 Loop time of 2.27158 on 1 procs for 553 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.34539974 -2218.37976609 -2218.37976609 Force two-norm initial, final = 11.3597 8.8538e-05 Force max component initial, final = 10.511 4.84954e-05 Final line search alpha, max atom move = 1 4.84954e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5523 | 1.5523 | 1.5523 | 0.0 | 68.33 Neigh | 0.39733 | 0.39733 | 0.39733 | 0.0 | 17.49 Comm | 0.11682 | 0.11682 | 0.11682 | 0.0 | 5.14 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.03 Other | | 0.2044 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59851 ave 59851 max 59851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59851 Ave neighs/atom = 515.957 Neighbor list builds = 151 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544413 -2217.8578 -2217.8578 2811.9956 -1409.8295 1639.0397 8206.7766 -2217.8578 0 1544500 -2217.8768 -2217.8768 18.461758 487.38662 71.835296 -503.83664 -2217.8768 0 1544600 -2217.877 -2217.877 -39.218288 -23.996442 -57.010867 -36.647555 -2217.877 0 1544700 -2217.877 -2217.877 -18.83259 -38.335071 -73.24818 55.085483 -2217.877 0 1544800 -2217.877 -2217.877 2.0680475 -4.0800354 7.4701857 2.8139922 -2217.877 0 1544900 -2217.877 -2217.877 -0.00043959827 -0.0016110375 2.4727411e-06 0.00028976991 -2217.877 0 1545000 -2217.877 -2217.877 -0.00010585861 0.00095466976 0.00020058908 -0.0014728347 -2217.877 0 1545100 -2217.877 -2217.877 -6.2650119e-06 -1.1498905e-05 -5.7637853e-06 -1.5323453e-06 -2217.877 0 1545149 -2217.877 -2217.877 3.3489811e-07 -1.5459145e-06 2.5294931e-06 2.1115756e-08 -2217.877 0 Loop time of 3.20552 on 1 procs for 736 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 = -2217.8577899 -2217.87702806 -2217.87702806 Force two-norm initial, final = 8.41345 3.04544e-09 Force max component initial, final = 7.79561 2.40314e-09 Final line search alpha, max atom move = 1 2.40314e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3686 | 2.3686 | 2.3686 | 0.0 | 73.89 Neigh | 0.42882 | 0.42882 | 0.42882 | 0.0 | 13.38 Comm | 0.08747 | 0.08747 | 0.08747 | 0.0 | 2.73 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.03 Other | | 0.3195 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59807 ave 59807 max 59807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59807 Ave neighs/atom = 515.578 Neighbor list builds = 160 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545149 -2217.5501 -2217.5501 1794.4999 -899.46654 1026.4835 5256.4827 -2217.5501 0 1545200 -2217.5577 -2217.5577 -41.179714 445.15993 -484.06488 -84.63419 -2217.5577 0 1545300 -2217.5581 -2217.5581 9.4926974 35.126709 -34.338762 27.690145 -2217.5581 0 1545400 -2217.5581 -2217.5581 9.1565664 1.5602252 13.508635 12.400839 -2217.5581 0 1545500 -2217.5581 -2217.5581 1.2883861 1.7189098 1.3055403 0.84070824 -2217.5581 0 1545600 -2217.5581 -2217.5581 0.6776808 1.1120411 0.49280229 0.42819905 -2217.5581 0 1545700 -2217.5581 -2217.5581 1.077031 1.3529208 -0.16653152 2.0447036 -2217.5581 0 1545800 -2217.5581 -2217.5581 0.24182382 0.19138462 0.18244775 0.35163908 -2217.5581 0 1545805 -2217.5581 -2217.5581 -0.24261442 -0.34665669 -0.17676259 -0.20442398 -2217.5581 0 Loop time of 2.97932 on 1 procs for 656 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 = -2217.55013203 -2217.55809656 -2217.55809656 Force two-norm initial, final = 5.38217 0.000641473 Force max component initial, final = 4.99401 0.000329392 Final line search alpha, max atom move = 1 0.000329392 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1631 | 2.1631 | 2.1631 | 0.0 | 72.60 Neigh | 0.48877 | 0.48877 | 0.48877 | 0.0 | 16.41 Comm | 0.067939 | 0.067939 | 0.067939 | 0.0 | 2.28 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.03 Other | | 0.2585 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 192 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545805 -2217.4251 -2217.4251 710.77127 -402.37994 398.03495 2136.6588 -2217.4251 0 1545900 -2217.4266 -2217.4266 39.775283 72.616367 3.3588358 43.350646 -2217.4266 0 1546000 -2217.4266 -2217.4266 -6.2070145 -1.3413268 -11.574861 -5.7048552 -2217.4266 0 1546100 -2217.4266 -2217.4266 5.6016637 -2.2897124 3.0586227 16.036081 -2217.4266 0 1546200 -2217.4266 -2217.4266 -0.66305931 -0.95289086 -0.49858979 -0.53769727 -2217.4266 0 1546229 -2217.4266 -2217.4266 0.40165682 0.33193048 0.43248989 0.44055009 -2217.4266 0 Loop time of 2.02317 on 1 procs for 424 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 = -2217.42505077 -2217.4265925 -2217.4265925 Force two-norm initial, final = 2.20441 0.000756071 Force max component initial, final = 2.0302 0.000418599 Final line search alpha, max atom move = 1 0.000418599 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2935 | 1.2935 | 1.2935 | 0.0 | 63.93 Neigh | 0.45336 | 0.45336 | 0.45336 | 0.0 | 22.41 Comm | 0.084603 | 0.084603 | 0.084603 | 0.0 | 4.18 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.024497 | 0.024497 | 0.024497 | 0.0 | 1.21 Other | | 0.1671 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 Neighbor list builds = 154 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546229 -2217.4827 -2217.4827 -299.41576 158.71115 -166.4154 -890.54304 -2217.4827 0 1546300 -2217.4831 -2217.4831 19.255812 38.811675 10.503378 8.4523838 -2217.4831 0 1546400 -2217.4831 -2217.4831 -4.1398214 -5.8517148 10.862235 -17.429985 -2217.4831 0 1546500 -2217.4831 -2217.4831 -1.1932576 -1.6898328 -1.809222 -0.080718042 -2217.4831 0 1546600 -2217.4831 -2217.4831 0.55144706 0.5237261 0.71233437 0.41828073 -2217.4831 0 1546653 -2217.4831 -2217.4831 -0.64255114 -1.4074387 0.14028064 -0.66049531 -2217.4831 0 Loop time of 1.7029 on 1 procs for 424 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 = -2217.48270159 -2217.48313225 -2217.48313225 Force two-norm initial, final = 0.939881 0.00155948 Force max component initial, final = 0.846213 0.00133735 Final line search alpha, max atom move = 1 0.00133735 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0846 | 1.0846 | 1.0846 | 0.0 | 63.69 Neigh | 0.31624 | 0.31624 | 0.31624 | 0.0 | 18.57 Comm | 0.064063 | 0.064063 | 0.064063 | 0.0 | 3.76 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.03 Other | | 0.2374 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546653 -2217.7228 -2217.7228 -1281.1777 675.13316 -699.66659 -3818.9996 -2217.7228 0 1546700 -2217.7271 -2217.7271 83.204046 111.8566 57.938335 79.817201 -2217.7271 0 1546800 -2217.7273 -2217.7273 -11.114262 -2.6631441 -8.0160316 -22.663611 -2217.7273 0 1546900 -2217.7273 -2217.7273 -11.949109 -10.906486 -4.9928549 -19.947987 -2217.7273 0 1547000 -2217.7273 -2217.7273 0.68274864 0.57429459 1.3173375 0.15661385 -2217.7273 0 1547100 -2217.7273 -2217.7273 -0.97412772 0.23619428 -1.3203822 -1.8381952 -2217.7273 0 1547200 -2217.7273 -2217.7273 -0.026202033 0.025028865 -0.05709994 -0.046535024 -2217.7273 0 1547300 -2217.7273 -2217.7273 -4.3891006e-05 0.0013444076 -0.0020556943 0.00057961365 -2217.7273 0 1547400 -2217.7273 -2217.7273 2.6888885e-06 1.628136e-06 2.4424344e-06 3.996095e-06 -2217.7273 0 1547433 -2217.7273 -2217.7273 -1.2404159e-07 -9.2214053e-08 -1.4073727e-07 -1.3917345e-07 -2217.7273 0 Loop time of 3.32656 on 1 procs for 780 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 = -2217.72282589 -2217.72730979 -2217.72730979 Force two-norm initial, final = 3.9075 3.09122e-10 Force max component initial, final = 3.62882 1.33719e-10 Final line search alpha, max atom move = 1 1.33719e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6491 | 2.6491 | 2.6491 | 0.0 | 79.64 Neigh | 0.3332 | 0.3332 | 0.3332 | 0.0 | 10.02 Comm | 0.12923 | 0.12923 | 0.12923 | 0.0 | 3.88 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.03 Other | | 0.2137 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59729 ave 59729 max 59729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59729 Ave neighs/atom = 514.905 Neighbor list builds = 152 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547433 -2218.1442 -2218.1442 -2197.5474 1181.4607 -1242.1055 -6531.9975 -2218.1442 0 1547500 -2218.1571 -2218.1571 -49.413932 -65.051935 -61.224231 -21.965631 -2218.1571 0 1547600 -2218.1575 -2218.1575 89.066662 -133.58839 49.364856 351.42352 -2218.1575 0 1547700 -2218.1575 -2218.1575 15.658204 31.160557 20.758451 -4.944396 -2218.1575 0 1547800 -2218.1575 -2218.1575 -0.72145019 1.0085155 -3.1471699 -0.025696115 -2218.1575 0 1547900 -2218.1575 -2218.1575 -0.15939925 0.046507454 -0.33398654 -0.19071865 -2218.1575 0 1548000 -2218.1575 -2218.1575 -0.37781089 0.0064918629 -0.73358864 -0.40633589 -2218.1575 0 1548054 -2218.1575 -2218.1575 -0.033968 -0.015842685 -0.024286221 -0.061775095 -2218.1575 0 Loop time of 2.72777 on 1 procs for 621 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.14423217 -2218.15751079 -2218.15751079 Force two-norm initial, final = 6.69495 0.00012326 Force max component initial, final = 6.20619 5.86946e-05 Final line search alpha, max atom move = 1 5.86946e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8887 | 1.8887 | 1.8887 | 0.0 | 69.24 Neigh | 0.51245 | 0.51245 | 0.51245 | 0.0 | 18.79 Comm | 0.081795 | 0.081795 | 0.081795 | 0.0 | 3.00 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.03 Other | | 0.2439 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 192 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548054 -2218.7403 -2218.7403 -3117.2084 1546.9195 -1759.2661 -9139.2787 -2218.7403 0 1548100 -2218.765 -2218.765 -203.59798 5.3899171 -200.80338 -415.38048 -2218.765 0 1548200 -2218.7664 -2218.7664 -29.680991 -5.6719946 -33.944243 -49.426735 -2218.7664 0 1548300 -2218.7664 -2218.7664 -0.77208212 -4.9357402 -0.9094203 3.5289141 -2218.7664 0 1548400 -2218.7664 -2218.7664 3.2722485 1.675568 4.4191034 3.7220741 -2218.7664 0 1548500 -2218.7664 -2218.7664 0.040522275 0.068839669 0.024211448 0.02851571 -2218.7664 0 1548600 -2218.7664 -2218.7664 0.00064588584 -0.0029846554 0.0067504295 -0.0018281166 -2218.7664 0 1548700 -2218.7664 -2218.7664 0.0013447926 0.00041830477 0.00096777323 0.0026482997 -2218.7664 0 1548800 -2218.7664 -2218.7664 -8.8782847e-06 -4.4963008e-05 4.2536242e-05 -2.4208088e-05 -2218.7664 0 1548830 -2218.7664 -2218.7664 2.3668438e-06 2.4803606e-07 4.7049701e-06 2.1475251e-06 -2218.7664 0 Loop time of 2.9921 on 1 procs for 776 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 = -2218.74031551 -2218.76639949 -2218.76639949 Force two-norm initial, final = 9.34884 4.9284e-09 Force max component initial, final = 8.68213 4.4688e-09 Final line search alpha, max atom move = 1 4.4688e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1369 | 2.1369 | 2.1369 | 0.0 | 71.42 Neigh | 0.42687 | 0.42687 | 0.42687 | 0.0 | 14.27 Comm | 0.087745 | 0.087745 | 0.087745 | 0.0 | 2.93 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.03 Other | | 0.3395 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59737 ave 59737 max 59737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59737 Ave neighs/atom = 514.974 Neighbor list builds = 212 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548830 -2219.4959 -2219.4959 -3947.1157 1979.8598 -2363.4752 -11457.732 -2219.4959 0 1548900 -2219.5364 -2219.5364 -122.94472 459.69759 -332.20423 -496.32752 -2219.5364 0 1549000 -2219.5373 -2219.5373 12.883482 16.664585 -33.850219 55.836079 -2219.5373 0 1549100 -2219.5373 -2219.5373 -2.8839074 3.268346 1.0164974 -12.936566 -2219.5373 0 1549200 -2219.5373 -2219.5373 -38.578466 -56.45022 -55.148548 -4.1366288 -2219.5373 0 1549300 -2219.5373 -2219.5373 0.035781642 0.036798264 3.688396e-05 0.070509778 -2219.5373 0 1549400 -2219.5373 -2219.5373 -0.0025569989 0.001596301 -0.0021022131 -0.0071650845 -2219.5373 0 1549500 -2219.5373 -2219.5373 -0.0049192888 -0.0026058651 -0.023028165 0.010876164 -2219.5373 0 1549600 -2219.5373 -2219.5373 -1.0243461e-06 9.22711e-06 -9.5911684e-06 -2.7089799e-06 -2219.5373 0 1549700 -2219.5373 -2219.5373 7.4041389e-07 -7.9558176e-07 2.2952495e-06 7.2157393e-07 -2219.5373 0 1549742 -2219.5373 -2219.5373 1.2631147e-07 7.3584024e-08 5.5501461e-08 2.4984892e-07 -2219.5373 0 Loop time of 3.34228 on 1 procs for 912 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 = -2219.49592888 -2219.53730652 -2219.53730652 Force two-norm initial, final = 11.7485 2.68391e-10 Force max component initial, final = 10.8823 2.37308e-10 Final line search alpha, max atom move = 1 2.37308e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5685 | 2.5685 | 2.5685 | 0.0 | 76.85 Neigh | 0.34396 | 0.34396 | 0.34396 | 0.0 | 10.29 Comm | 0.079095 | 0.079095 | 0.079095 | 0.0 | 2.37 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.03 Other | | 0.3494 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59731 ave 59731 max 59731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59731 Ave neighs/atom = 514.922 Neighbor list builds = 215 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 : 1549742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549742 -2220.383 -2220.383 -4551.7871 2398.0145 -2876.188 -13177.188 -2220.383 0 1549800 -2220.436 -2220.436 652.24627 759.34524 -352.29488 1549.6885 -2220.436 0 1549900 -2220.4384 -2220.4384 -484.72659 -637.39658 -565.3437 -251.43948 -2220.4384 0 1550000 -2220.4385 -2220.4385 -23.584522 -49.4988 -23.171677 1.9169127 -2220.4385 0 1550100 -2220.4385 -2220.4385 0.079490165 1.0432395 -0.41131602 -0.393453 -2220.4385 0 1550151 -2220.4385 -2220.4385 -0.17208702 0.11728588 -0.025336892 -0.60821003 -2220.4385 0 Loop time of 2.12019 on 1 procs for 409 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 = -2220.38299779 -2220.43848581 -2220.43848581 Force two-norm initial, final = 13.5602 0.000830783 Force max component initial, final = 12.5121 0.000577536 Final line search alpha, max atom move = 1 0.000577536 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3123 | 1.3123 | 1.3123 | 0.0 | 61.90 Neigh | 0.54287 | 0.54287 | 0.54287 | 0.0 | 25.60 Comm | 0.09145 | 0.09145 | 0.09145 | 0.0 | 4.31 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.02 Other | | 0.1729 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 198 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550151 -2221.3441 -2221.3441 -4774.1064 2851.1825 -3338.4354 -13835.066 -2221.3441 0 1550200 -2221.4043 -2221.4043 -1366.4174 -1301.9457 -609.41266 -2187.8938 -2221.4043 0 1550300 -2221.407 -2221.407 -16.17793 -83.088791 -16.986666 51.541669 -2221.407 0 1550400 -2221.4071 -2221.4071 9.3253347 30.823355 -7.34692 4.4995691 -2221.4071 0 1550500 -2221.4071 -2221.4071 1.1896088 2.2328852 1.4479397 -0.1119986 -2221.4071 0 1550600 -2221.4071 -2221.4071 1.789115 3.2179695 1.6669136 0.4824619 -2221.4071 0 1550700 -2221.4071 -2221.4071 -0.054158969 -0.23808351 0.033751538 0.041855069 -2221.4071 0 1550712 -2221.4071 -2221.4071 0.12480122 -0.25903449 0.36996391 0.26347423 -2221.4071 0 Loop time of 2.35203 on 1 procs for 561 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 = -2221.34406581 -2221.40706588 -2221.40706588 Force two-norm initial, final = 14.3706 0.000549269 Force max component initial, final = 13.1328 0.000351103 Final line search alpha, max atom move = 1 0.000351103 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5889 | 1.5889 | 1.5889 | 0.0 | 67.56 Neigh | 0.4725 | 0.4725 | 0.4725 | 0.0 | 20.09 Comm | 0.11636 | 0.11636 | 0.11636 | 0.0 | 4.95 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.03 Other | | 0.1734 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 170 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550712 -2222.2798 -2222.2798 -4541.9766 3265.7857 -3669.8439 -13221.872 -2222.2798 0 1550800 -2222.3372 -2222.3372 -190.27649 -635.60075 43.113562 21.65773 -2222.3372 0 1550900 -2222.3377 -2222.3377 -0.67297583 20.052903 -27.227012 5.1551814 -2222.3377 0 1551000 -2222.3377 -2222.3377 2.986115 6.0628289 19.276169 -16.380653 -2222.3377 0 1551100 -2222.3377 -2222.3377 -7.0928789 -9.1411961 -15.293282 3.1558416 -2222.3377 0 1551200 -2222.3377 -2222.3377 0.61391442 0.52143498 0.31807398 1.0022343 -2222.3377 0 1551300 -2222.3377 -2222.3377 0.5042938 0.95111253 0.42313302 0.13863585 -2222.3377 0 1551340 -2222.3377 -2222.3377 0.51211744 0.68174044 0.10828144 0.74633044 -2222.3377 0 Loop time of 2.73132 on 1 procs for 628 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 = -2222.27977086 -2222.33772885 -2222.33772885 Force two-norm initial, final = 13.9483 0.00102313 Force max component initial, final = 12.5468 0.000708273 Final line search alpha, max atom move = 1 0.000708273 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8106 | 1.8106 | 1.8106 | 0.0 | 66.29 Neigh | 0.54951 | 0.54951 | 0.54951 | 0.0 | 20.12 Comm | 0.14262 | 0.14262 | 0.14262 | 0.0 | 5.22 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.0075448 | 0.0075448 | 0.0075448 | 0.0 | 0.28 Other | | 0.2209 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 217 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 : 1551340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551340 -2223.0337 -2223.0337 -3566.7811 3528.8612 -3847.9088 -10381.296 -2223.0337 0 1551400 -2223.0691 -2223.0691 35.110776 338.35021 -83.50562 -149.51226 -2223.0691 0 1551500 -2223.0708 -2223.0708 15.322922 6.7394518 26.984809 12.244505 -2223.0708 0 1551600 -2223.0708 -2223.0708 17.996785 23.747986 -13.731052 43.973422 -2223.0708 0 1551700 -2223.0708 -2223.0708 0.8694375 1.945088 0.62965208 0.033572389 -2223.0708 0 1551800 -2223.0708 -2223.0708 -0.19337936 -0.13131217 -0.14753174 -0.30129418 -2223.0708 0 1551900 -2223.0708 -2223.0708 -0.24669848 -0.56007722 0.0048688903 -0.18488712 -2223.0708 0 1552000 -2223.0708 -2223.0708 0.0025766814 -0.031409725 -0.0022008198 0.041340589 -2223.0708 0 1552100 -2223.0708 -2223.0708 3.4012736e-05 9.2451112e-05 -1.2123801e-05 2.1710896e-05 -2223.0708 0 1552177 -2223.0708 -2223.0708 3.0287117e-07 -2.5732454e-07 -3.6267111e-07 1.5286091e-06 -2223.0708 0 Loop time of 3.83912 on 1 procs for 837 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 = -2223.0337319 -2223.07082052 -2223.07082052 Force two-norm initial, final = 11.4652 1.59943e-09 Force max component initial, final = 9.84843 1.45024e-09 Final line search alpha, max atom move = 1 1.45024e-09 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8029 | 2.8029 | 2.8029 | 0.0 | 73.01 Neigh | 0.40772 | 0.40772 | 0.40772 | 0.0 | 10.62 Comm | 0.23497 | 0.23497 | 0.23497 | 0.0 | 6.12 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.03 Other | | 0.3922 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 189 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552177 -2223.4054 -2223.4054 -1676.0242 3740.809 -3682.2105 -5086.6709 -2223.4054 0 1552200 -2223.4144 -2223.4144 -260.1685 -161.52025 -107.6883 -511.29696 -2223.4144 0 1552300 -2223.4155 -2223.4155 3.2909037 -3.1013366 8.5711612 4.4028865 -2223.4155 0 1552400 -2223.4156 -2223.4156 -3.8033007 -4.9613788 -4.3371199 -2.1114033 -2223.4156 0 1552500 -2223.4156 -2223.4156 -0.7155636 -0.3847148 -1.0132782 -0.74869779 -2223.4156 0 1552600 -2223.4156 -2223.4156 -2.1709457 -2.1505433 -0.79375936 -3.5685343 -2223.4156 0 1552700 -2223.4156 -2223.4156 -0.78038461 -1.119485 -0.59319857 -0.62847029 -2223.4156 0 1552800 -2223.4156 -2223.4156 0.79080803 1.5343865 0.46695666 0.37108096 -2223.4156 0 1552900 -2223.4156 -2223.4156 -0.30082821 -0.70100556 0.4098333 -0.61131236 -2223.4156 0 1553000 -2223.4156 -2223.4156 -0.00035741001 -0.0013657446 0.0014827237 -0.0011892092 -2223.4156 0 1553100 -2223.4156 -2223.4156 -7.3730955e-05 -0.00017497517 0.00013314803 -0.00017936572 -2223.4156 0 1553119 -2223.4156 -2223.4156 3.855929e-05 3.3339202e-05 3.6789628e-05 4.5549041e-05 -2223.4156 0 Loop time of 3.39362 on 1 procs for 942 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 = -2223.40535745 -2223.4155835 -2223.4155835 Force two-norm initial, final = 7.1232 8.56517e-08 Force max component initial, final = 4.82452 4.32032e-08 Final line search alpha, max atom move = 1 4.32032e-08 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5977 | 2.5977 | 2.5977 | 0.0 | 76.55 Neigh | 0.35238 | 0.35238 | 0.35238 | 0.0 | 10.38 Comm | 0.12685 | 0.12685 | 0.12685 | 0.0 | 3.74 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.03 Other | | 0.3153 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 214 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553119 -2223.2106 -2223.2106 1116.983 3660.1198 -3135.1498 2825.979 -2223.2106 0 1553200 -2223.2152 -2223.2152 18.001336 -10.066377 -41.031677 105.10206 -2223.2152 0 1553300 -2223.2153 -2223.2153 7.0284522 8.2481408 1.3112479 11.525968 -2223.2153 0 1553400 -2223.2154 -2223.2154 56.943611 55.197748 95.780701 19.852384 -2223.2154 0 1553500 -2223.2154 -2223.2154 0.18311069 -6.7168145 0.78273307 6.4834135 -2223.2154 0 1553600 -2223.2154 -2223.2154 2.3565062 0.37904846 0.28877644 6.4016937 -2223.2154 0 1553700 -2223.2154 -2223.2154 -0.00045661893 -0.0049021652 0.00092377076 0.0026085376 -2223.2154 0 1553800 -2223.2154 -2223.2154 -5.3236985e-06 4.695592e-05 -2.2449374e-05 -4.0477641e-05 -2223.2154 0 1553900 -2223.2154 -2223.2154 -1.1458186e-06 -5.7302653e-06 -5.98892e-08 2.3526986e-06 -2223.2154 0 1553931 -2223.2154 -2223.2154 1.6449297e-07 2.8434552e-07 9.6253967e-08 1.1287942e-07 -2223.2154 0 Loop time of 3.23611 on 1 procs for 812 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 = -2223.21064508 -2223.21537756 -2223.21537756 Force two-norm initial, final = 5.41977 3.35203e-10 Force max component initial, final = 3.47114 2.69648e-10 Final line search alpha, max atom move = 1 2.69648e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2896 | 2.2896 | 2.2896 | 0.0 | 70.75 Neigh | 0.57691 | 0.57691 | 0.57691 | 0.0 | 17.83 Comm | 0.12628 | 0.12628 | 0.12628 | 0.0 | 3.90 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.03 Other | | 0.2421 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 Neighbor list builds = 238 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553931 -2222.394 -2222.394 4298.7374 3225.4484 -2307.0593 11977.823 -2222.394 0 1554000 -2222.4365 -2222.4365 535.59752 1015.3779 113.38378 478.03084 -2222.4365 0 1554100 -2222.4376 -2222.4376 -16.620157 43.66114 -163.19007 69.668459 -2222.4376 0 1554200 -2222.4377 -2222.4377 -15.087211 -29.949904 -12.850344 -2.4613839 -2222.4377 0 1554300 -2222.4377 -2222.4377 7.0820158 -11.02703 31.744449 0.52862821 -2222.4377 0 1554400 -2222.4377 -2222.4377 -0.72604082 -0.95186078 -0.27116124 -0.95510045 -2222.4377 0 1554500 -2222.4377 -2222.4377 -1.4399951 -1.0451029 -1.2831111 -1.9917713 -2222.4377 0 1554600 -2222.4377 -2222.4377 -0.65384384 -0.5336393 -0.75228948 -0.67560272 -2222.4377 0 1554700 -2222.4377 -2222.4377 -0.23081957 -0.52688543 -0.30020317 0.1346299 -2222.4377 0 1554800 -2222.4377 -2222.4377 -0.025123665 -0.12192775 0.085445759 -0.038889001 -2222.4377 0 1554900 -2222.4377 -2222.4377 0.0035393073 0.0077405793 0.0017899861 0.0010873566 -2222.4377 0 1554919 -2222.4377 -2222.4377 -0.0044650017 -0.0085650574 -0.0032640977 -0.0015658498 -2222.4377 0 Loop time of 3.83992 on 1 procs for 988 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 = -2222.39400718 -2222.43768596 -2222.43768596 Force two-norm initial, final = 12.5213 9.36838e-06 Force max component initial, final = 11.3601 8.12501e-06 Final line search alpha, max atom move = 1 8.12501e-06 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7307 | 2.7307 | 2.7307 | 0.0 | 71.11 Neigh | 0.49924 | 0.49924 | 0.49924 | 0.0 | 13.00 Comm | 0.11922 | 0.11922 | 0.11922 | 0.0 | 3.10 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.046147 | 0.046147 | 0.046147 | 0.0 | 1.20 Other | | 0.4444 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 214 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 : 1554919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554919 -2221.0856 -2221.0856 7068.255 2383.3411 -1361.6078 20183.032 -2221.0856 0 1555000 -2221.196 -2221.196 183.9077 882.73118 -47.773431 -283.23466 -2221.196 0 1555100 -2221.1985 -2221.1985 -36.784569 -26.552007 -28.232236 -55.569464 -2221.1985 0 1555200 -2221.1986 -2221.1986 -37.082175 -50.49918 -15.416257 -45.331089 -2221.1986 0 1555300 -2221.1986 -2221.1986 8.6674716 -0.25247684 26.6803 -0.42540782 -2221.1986 0 1555400 -2221.1986 -2221.1986 -0.15623346 -0.1959954 -0.52697673 0.25427173 -2221.1986 0 1555500 -2221.1986 -2221.1986 0.1925915 0.36396544 0.12846549 0.085343561 -2221.1986 0 1555600 -2221.1986 -2221.1986 -0.052991005 -0.075604034 -0.037529606 -0.045839375 -2221.1986 0 1555684 -2221.1986 -2221.1986 4.3175921e-05 1.1039324e-06 2.1608762e-05 0.00010681507 -2221.1986 0 Loop time of 2.90293 on 1 procs for 765 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 = -2221.08561669 -2221.19857651 -2221.19857651 Force two-norm initial, final = 20.2478 1.50923e-07 Force max component initial, final = 19.1467 1.01322e-07 Final line search alpha, max atom move = 1 1.01322e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0197 | 2.0197 | 2.0197 | 0.0 | 69.58 Neigh | 0.5765 | 0.5765 | 0.5765 | 0.0 | 19.86 Comm | 0.14924 | 0.14924 | 0.14924 | 0.0 | 5.14 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.03 Other | | 0.1564 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 238 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555684 -2219.5224 -2219.5224 8715.2186 1253.7795 -596.08687 25487.963 -2219.5224 0 1555700 -2219.6705 -2219.6705 3556.4467 2681.631 5652.2152 2335.4939 -2219.6705 0 1555800 -2219.6929 -2219.6929 26.196095 23.12101 48.765909 6.7013658 -2219.6929 0 1555900 -2219.6945 -2219.6945 -60.57003 37.73408 -61.044111 -158.40006 -2219.6945 0 1556000 -2219.6946 -2219.6946 -1.1049358 9.2461178 -15.281199 2.7202744 -2219.6946 0 1556100 -2219.6946 -2219.6946 0.4518134 0.43127734 -0.90828489 1.8324478 -2219.6946 0 1556200 -2219.6946 -2219.6946 -0.030273772 -0.045174403 0.0026592614 -0.048306173 -2219.6946 0 1556300 -2219.6946 -2219.6946 -0.0023046399 -0.013913557 0.0036178885 0.0033817486 -2219.6946 0 1556400 -2219.6946 -2219.6946 0.0024638854 0.0029721348 0.0031951459 0.0012243755 -2219.6946 0 1556414 -2219.6946 -2219.6946 1.4390756e-05 -0.00093383998 0.00097983604 -2.8237944e-06 -2219.6946 0 Loop time of 3.17645 on 1 procs for 730 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 = -2219.52242071 -2219.69456945 -2219.69456945 Force two-norm initial, final = 25.3788 1.29027e-06 Force max component initial, final = 24.1885 9.30318e-07 Final line search alpha, max atom move = 1 9.30318e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1355 | 2.1355 | 2.1355 | 0.0 | 67.23 Neigh | 0.60164 | 0.60164 | 0.60164 | 0.0 | 18.94 Comm | 0.14351 | 0.14351 | 0.14351 | 0.0 | 4.52 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.03 Other | | 0.2947 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59776 ave 59776 max 59776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59776 Ave neighs/atom = 515.31 Neighbor list builds = 240 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556414 -2217.9144 -2217.9144 9402.792 318.31258 12.28806 27877.775 -2217.9144 0 1556500 -2218.112 -2218.112 -955.13918 -291.19426 -519.85402 -2054.3692 -2218.112 0 1556600 -2218.1124 -2218.1124 -39.982981 -21.598312 -99.692332 1.3417013 -2218.1124 0 1556700 -2218.1125 -2218.1125 -35.778023 -57.346123 -8.7988001 -41.189146 -2218.1125 0 1556800 -2218.1125 -2218.1125 4.3597354 11.940368 4.4314694 -3.2926309 -2218.1125 0 1556900 -2218.1125 -2218.1125 2.8484621 3.4554537 4.2652637 0.82466898 -2218.1125 0 1557000 -2218.1125 -2218.1125 0.4265491 -0.1352378 0.72633601 0.68854909 -2218.1125 0 1557071 -2218.1125 -2218.1125 0.41163349 -0.024356917 0.77048594 0.48877143 -2218.1125 0 Loop time of 2.59437 on 1 procs for 657 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 = -2217.91441432 -2218.11248016 -2218.11248016 Force two-norm initial, final = 27.6953 0.000923614 Force max component initial, final = 26.4694 0.000731921 Final line search alpha, max atom move = 1 0.000731921 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7636 | 1.7636 | 1.7636 | 0.0 | 67.98 Neigh | 0.50216 | 0.50216 | 0.50216 | 0.0 | 19.36 Comm | 0.16148 | 0.16148 | 0.16148 | 0.0 | 6.22 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.03 Other | | 0.1662 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59752 ave 59752 max 59752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59752 Ave neighs/atom = 515.103 Neighbor list builds = 226 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557071 -2216.3922 -2216.3922 9162.7783 -503.41145 295.77079 27695.976 -2216.3922 0 1557100 -2216.5685 -2216.5685 -2277.5827 -4313.1044 -1123.6926 -1395.951 -2216.5685 0 1557200 -2216.5837 -2216.5837 -185.78544 -549.73026 -158.75464 151.12859 -2216.5837 0 1557300 -2216.5838 -2216.5838 -8.5670515 -34.843873 -9.8615461 19.004265 -2216.5838 0 1557400 -2216.5839 -2216.5839 4.6575585 -38.625344 65.373181 -12.775162 -2216.5839 0 1557500 -2216.5839 -2216.5839 2.5186756 4.0195134 2.1278807 1.4086328 -2216.5839 0 1557600 -2216.5839 -2216.5839 -0.83129069 -0.33268932 -0.75799523 -1.4031875 -2216.5839 0 1557700 -2216.5839 -2216.5839 -0.70341915 -0.87764527 0.4152764 -1.6478886 -2216.5839 0 1557800 -2216.5839 -2216.5839 -2.0701121 -6.5133543 -2.1056762 2.4086943 -2216.5839 0 1557900 -2216.5839 -2216.5839 0.35243658 0.5174595 0.38062754 0.1592227 -2216.5839 0 1558000 -2216.5839 -2216.5839 -0.42952921 -0.60838905 -0.24363672 -0.43656186 -2216.5839 0 1558029 -2216.5839 -2216.5839 0.19737091 -0.17573257 0.20928301 0.5585623 -2216.5839 0 Loop time of 3.54834 on 1 procs for 958 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 = -2216.39220084 -2216.58386845 -2216.58386845 Force two-norm initial, final = 27.4985 0.000615861 Force max component initial, final = 26.311 0.000530603 Final line search alpha, max atom move = 1 0.000530603 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7898 | 2.7898 | 2.7898 | 0.0 | 78.62 Neigh | 0.40566 | 0.40566 | 0.40566 | 0.0 | 11.43 Comm | 0.12488 | 0.12488 | 0.12488 | 0.0 | 3.52 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.03 Other | | 0.2266 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59744 ave 59744 max 59744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59744 Ave neighs/atom = 515.034 Neighbor list builds = 250 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558029 -2215.0202 -2215.0202 8516.6083 -907.4804 434.50946 26022.796 -2215.0202 0 1558100 -2215.1842 -2215.1842 103.06234 6.2367305 34.250225 268.70007 -2215.1842 0 1558200 -2215.1867 -2215.1867 9.8802638 16.61663 9.2437425 3.780419 -2215.1867 0 1558300 -2215.1868 -2215.1868 0.51370969 -5.280815 11.40581 -4.5838657 -2215.1868 0 1558400 -2215.1868 -2215.1868 4.7170074 2.3678919 7.1793315 4.6037987 -2215.1868 0 1558500 -2215.1868 -2215.1868 0.039249674 1.4693106 -3.7170365 2.3654749 -2215.1868 0 1558600 -2215.1868 -2215.1868 -0.03378333 -0.096407591 -0.1744832 0.1695408 -2215.1868 0 1558601 -2215.1868 -2215.1868 -0.0045976317 0.016579545 -0.015180475 -0.015191965 -2215.1868 0 Loop time of 2.46114 on 1 procs for 572 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 = -2215.02016871 -2215.18679938 -2215.18679938 Force two-norm initial, final = 25.8218 4.59561e-05 Force max component initial, final = 24.735 1.57689e-05 Final line search alpha, max atom move = 1 1.57689e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5888 | 1.5888 | 1.5888 | 0.0 | 64.55 Neigh | 0.5245 | 0.5245 | 0.5245 | 0.0 | 21.31 Comm | 0.15976 | 0.15976 | 0.15976 | 0.0 | 6.49 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.03 Other | | 0.1873 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59732 ave 59732 max 59732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59732 Ave neighs/atom = 514.931 Neighbor list builds = 227 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558601 -2213.8258 -2213.8258 7477.7421 -1245.9974 506.60748 23172.616 -2213.8258 0 1558700 -2213.9584 -2213.9584 -214.41738 -230.72318 -47.252269 -365.2767 -2213.9584 0 1558800 -2213.9587 -2213.9587 -2.6721841 -46.782799 -42.868794 81.635041 -2213.9587 0 1558900 -2213.9587 -2213.9587 -13.958862 -31.840329 -30.416006 20.379749 -2213.9587 0 1559000 -2213.9588 -2213.9588 0.070320766 -1.8054109 4.1914632 -2.17509 -2213.9588 0 1559100 -2213.9588 -2213.9588 -0.0131938 0.12633186 -0.061102376 -0.10481089 -2213.9588 0 1559200 -2213.9588 -2213.9588 -0.00060518403 0.00034424022 -0.002715904 0.00055611165 -2213.9588 0 1559300 -2213.9588 -2213.9588 -2.1328789e-06 -1.5303759e-05 1.6588774e-06 7.2462447e-06 -2213.9588 0 1559400 -2213.9588 -2213.9588 5.0963479e-08 1.682701e-08 -3.2848185e-09 1.3934825e-07 -2213.9588 0 1559411 -2213.9588 -2213.9588 -9.653942e-08 -2.4003692e-07 1.0678015e-07 -1.563615e-07 -2213.9588 0 Loop time of 3.20464 on 1 procs for 810 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 = -2213.82580033 -2213.95875992 -2213.95875992 Force two-norm initial, final = 23.0064 3.36849e-10 Force max component initial, final = 22.0376 2.28406e-10 Final line search alpha, max atom move = 1 2.28406e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2792 | 2.2792 | 2.2792 | 0.0 | 71.12 Neigh | 0.58748 | 0.58748 | 0.58748 | 0.0 | 18.33 Comm | 0.078636 | 0.078636 | 0.078636 | 0.0 | 2.45 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.03 Other | | 0.2582 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 219 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559411 -2212.8142 -2212.8142 6372.984 -1302.3956 484.83862 19936.509 -2212.8142 0 1559500 -2212.9124 -2212.9124 -699.1802 -1585.4597 -292.58205 -219.49883 -2212.9124 0 1559600 -2212.9133 -2212.9133 -2.1064888 -4.3646643 -26.60311 24.648307 -2212.9133 0 1559700 -2212.9134 -2212.9134 9.4415962 33.816446 43.261816 -48.753473 -2212.9134 0 1559800 -2212.9134 -2212.9134 7.171664 42.35065 -6.9987033 -13.836954 -2212.9134 0 1559900 -2212.9134 -2212.9134 -0.30813031 -0.24138895 0.38229331 -1.0652953 -2212.9134 0 1560000 -2212.9134 -2212.9134 0.13053902 0.30406128 0.39283742 -0.30528164 -2212.9134 0 1560100 -2212.9134 -2212.9134 0.018718296 0.034207479 0.018539893 0.0034075154 -2212.9134 0 1560173 -2212.9134 -2212.9134 0.00045504399 0.00059230718 0.00031621211 0.0004566127 -2212.9134 0 Loop time of 3.21469 on 1 procs for 762 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 = -2212.8142358 -2212.91335859 -2212.91335859 Force two-norm initial, final = 19.8 8.05952e-07 Force max component initial, final = 18.9692 5.63838e-07 Final line search alpha, max atom move = 1 5.63838e-07 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.186 | 2.186 | 2.186 | 0.0 | 68.00 Neigh | 0.53303 | 0.53303 | 0.53303 | 0.0 | 16.58 Comm | 0.18488 | 0.18488 | 0.18488 | 0.0 | 5.75 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.03 Other | | 0.3096 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59670 ave 59670 max 59670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59670 Ave neighs/atom = 514.397 Neighbor list builds = 220 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560173 -2211.9816 -2211.9816 5167.8627 -1368.8131 379.04 16493.361 -2211.9816 0 1560200 -2212.0442 -2212.0442 855.80128 982.37981 292.35742 1292.6666 -2212.0442 0 1560300 -2212.0502 -2212.0502 261.49528 1009.3567 457.77109 -682.64199 -2212.0502 0 1560400 -2212.0505 -2212.0505 -18.882663 30.292797 7.100596 -94.041382 -2212.0505 0 1560500 -2212.0505 -2212.0505 -5.4075459 -8.5247387 -3.148595 -4.549304 -2212.0505 0 1560600 -2212.0505 -2212.0505 0.85417467 3.0138097 -0.014315943 -0.4369698 -2212.0505 0 1560700 -2212.0505 -2212.0505 -0.075172348 -0.083605225 -0.035259182 -0.10665264 -2212.0505 0 1560800 -2212.0505 -2212.0505 -0.0034914279 -0.00873202 -0.0026369483 0.0008946846 -2212.0505 0 1560887 -2212.0505 -2212.0505 -1.0209405e-06 -9.1475768e-05 -3.9749034e-05 0.00012816198 -2212.0505 0 Loop time of 2.96768 on 1 procs for 714 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 = -2211.98164248 -2212.05048822 -2212.05048822 Force two-norm initial, final = 16.399 2.14129e-07 Force max component initial, final = 15.6998 1.21995e-07 Final line search alpha, max atom move = 1 1.21995e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0033 | 2.0033 | 2.0033 | 0.0 | 67.50 Neigh | 0.59697 | 0.59697 | 0.59697 | 0.0 | 20.12 Comm | 0.11061 | 0.11061 | 0.11061 | 0.0 | 3.73 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.03 Other | | 0.2557 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59641 ave 59641 max 59641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59641 Ave neighs/atom = 514.147 Neighbor list builds = 204 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560887 -2211.3204 -2211.3204 4104.862 -1168.8477 308.38048 13175.053 -2211.3204 0 1560900 -2211.3561 -2211.3561 391.48212 -3.2643399 -732.61938 1910.3301 -2211.3561 0 1561000 -2211.3646 -2211.3646 -60.304027 -166.15028 13.211249 -27.973053 -2211.3646 0 1561100 -2211.3647 -2211.3647 4.8282938 9.866314 -7.4063558 12.024923 -2211.3647 0 1561200 -2211.3647 -2211.3647 2.170935 -16.803108 13.361832 9.954081 -2211.3647 0 1561300 -2211.3647 -2211.3647 0.41317161 2.8885009 -1.5851196 -0.063866463 -2211.3647 0 1561400 -2211.3647 -2211.3647 0.22873696 1.2006492 0.41709139 -0.93152965 -2211.3647 0 1561500 -2211.3647 -2211.3647 -0.013494882 0.0015777359 -0.015516982 -0.026545399 -2211.3647 0 1561600 -2211.3647 -2211.3647 4.9006409e-06 3.2626271e-05 6.6050888e-06 -2.4529437e-05 -2211.3647 0 1561700 -2211.3647 -2211.3647 -1.1294367e-06 -7.2235897e-07 1.2581085e-07 -2.7917618e-06 -2211.3647 0 1561713 -2211.3647 -2211.3647 1.8120554e-07 6.9485401e-08 1.9806059e-07 2.7607062e-07 -2211.3647 0 Loop time of 2.9806 on 1 procs for 826 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 = -2211.32036779 -2211.36474907 -2211.36474907 Force two-norm initial, final = 13.1004 3.48612e-10 Force max component initial, final = 12.5456 2.62882e-10 Final line search alpha, max atom move = 1 2.62882e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0942 | 2.0942 | 2.0942 | 0.0 | 70.26 Neigh | 0.48443 | 0.48443 | 0.48443 | 0.0 | 16.25 Comm | 0.13558 | 0.13558 | 0.13558 | 0.0 | 4.55 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.03 Other | | 0.2653 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59628 ave 59628 max 59628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59628 Ave neighs/atom = 514.034 Neighbor list builds = 218 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561713 -2210.8248 -2210.8248 3072.0272 -911.43212 273.88763 9853.6259 -2210.8248 0 1561800 -2210.8495 -2210.8495 236.36544 233.8405 302.89892 172.35691 -2210.8495 0 1561900 -2210.8501 -2210.8501 -12.858903 0.14679816 -26.17471 -12.548798 -2210.8501 0 1562000 -2210.8502 -2210.8502 11.974958 5.4182352 42.087068 -11.580429 -2210.8502 0 1562100 -2210.8502 -2210.8502 -1.7888632 9.2497112 -10.135872 -4.4804291 -2210.8502 0 1562200 -2210.8502 -2210.8502 2.1098554 4.7963559 -0.013094265 1.5463047 -2210.8502 0 1562294 -2210.8502 -2210.8502 -0.29307982 -0.40456697 -0.15412061 -0.32055187 -2210.8502 0 Loop time of 2.20991 on 1 procs for 581 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.82479427 -2210.85015682 -2210.85015682 Force two-norm initial, final = 9.80314 0.000585214 Force max component initial, final = 9.38562 0.000385446 Final line search alpha, max atom move = 1 0.000385446 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4936 | 1.4936 | 1.4936 | 0.0 | 67.59 Neigh | 0.49901 | 0.49901 | 0.49901 | 0.0 | 22.58 Comm | 0.077933 | 0.077933 | 0.077933 | 0.0 | 3.53 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.03 Other | | 0.1386 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 218 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562294 -2210.4887 -2210.4887 2055.2604 -712.51877 191.44957 6686.8505 -2210.4887 0 1562300 -2210.4964 -2210.4964 -276.02121 -222.37164 172.45671 -778.14869 -2210.4964 0 1562400 -2210.5004 -2210.5004 -94.355188 197.50323 -329.63149 -150.9373 -2210.5004 0 1562500 -2210.5006 -2210.5006 -2.3489428 -5.3183247 -2.978101 1.2495972 -2210.5006 0 1562600 -2210.5006 -2210.5006 8.7203786 15.353425 14.043704 -3.2359924 -2210.5006 0 1562700 -2210.5006 -2210.5006 1.0055261 -3.5774382 -2.1709285 8.7649449 -2210.5006 0 1562800 -2210.5006 -2210.5006 -0.071975115 -0.034281149 -0.18774552 0.0061013263 -2210.5006 0 1562900 -2210.5006 -2210.5006 -0.0084797686 -0.017303598 -0.0068106809 -0.0013250271 -2210.5006 0 1563000 -2210.5006 -2210.5006 0.0033349242 0.003093994 0.0032617737 0.0036490049 -2210.5006 0 1563100 -2210.5006 -2210.5006 -1.7217801e-06 -1.590736e-06 -1.7262736e-06 -1.8483307e-06 -2210.5006 0 1563106 -2210.5006 -2210.5006 -7.8039265e-07 -9.5677582e-07 -7.8177648e-07 -6.0262565e-07 -2210.5006 0 Loop time of 2.40096 on 1 procs for 812 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 = -2210.48871104 -2210.50061696 -2210.50061696 Force two-norm initial, final = 6.66071 1.87815e-09 Force max component initial, final = 6.37069 9.11693e-10 Final line search alpha, max atom move = 1 9.11693e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8303 | 1.8303 | 1.8303 | 0.0 | 76.23 Neigh | 0.29103 | 0.29103 | 0.29103 | 0.0 | 12.12 Comm | 0.068177 | 0.068177 | 0.068177 | 0.0 | 2.84 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.016566 | 0.016566 | 0.016566 | 0.0 | 0.69 Other | | 0.1947 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 188 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563106 -2210.3081 -2210.3081 1126.6213 -317.70647 84.642128 3612.9284 -2210.3081 0 1563200 -2210.3117 -2210.3117 -128.86448 -133.91444 -171.91881 -80.760181 -2210.3117 0 1563300 -2210.3117 -2210.3117 -11.653026 -12.299632 -7.2488085 -15.410636 -2210.3117 0 1563400 -2210.3117 -2210.3117 -38.086474 -37.606024 -28.97643 -47.676969 -2210.3117 0 1563500 -2210.3117 -2210.3117 3.1869731 2.8739553 0.64738051 6.0395836 -2210.3117 0 1563600 -2210.3117 -2210.3117 0.20779541 0.67149734 0.061375532 -0.10948664 -2210.3117 0 1563700 -2210.3117 -2210.3117 0.035455965 0.0045365598 0.046054077 0.055777258 -2210.3117 0 1563726 -2210.3117 -2210.3117 -0.040139195 -0.15968809 -0.0041539998 0.043424501 -2210.3117 0 Loop time of 2.20332 on 1 procs for 620 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 = -2210.30806597 -2210.31170925 -2210.31170925 Force two-norm initial, final = 3.59591 0.000164904 Force max component initial, final = 3.44264 0.000152175 Final line search alpha, max atom move = 1 0.000152175 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5462 | 1.5462 | 1.5462 | 0.0 | 70.18 Neigh | 0.35206 | 0.35206 | 0.35206 | 0.0 | 15.98 Comm | 0.056039 | 0.056039 | 0.056039 | 0.0 | 2.54 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.03 Other | | 0.2482 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 148 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563726 -2210.2803 -2210.2803 241.18887 57.0784 27.125741 639.36247 -2210.2803 0 1563800 -2210.2806 -2210.2806 44.559319 26.561636 65.531385 41.584936 -2210.2806 0 1563900 -2210.2806 -2210.2806 -6.4345863 -5.5517314 -7.0574741 -6.6945535 -2210.2806 0 1564000 -2210.2806 -2210.2806 -4.0793029 -6.4982611 -5.1663666 -0.57328089 -2210.2806 0 1564100 -2210.2806 -2210.2806 0.71442854 1.0743336 0.2970922 0.77185976 -2210.2806 0 1564200 -2210.2806 -2210.2806 0.24714908 0.39881659 0.32194134 0.020689315 -2210.2806 0 1564300 -2210.2806 -2210.2806 -0.13879715 -0.25769775 -0.10971249 -0.048981202 -2210.2806 0 1564383 -2210.2806 -2210.2806 -0.01019474 -0.0078296819 -0.014084982 -0.0086695576 -2210.2806 0 Loop time of 2.06979 on 1 procs for 657 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 = -2210.2803089 -2210.28060236 -2210.28060236 Force two-norm initial, final = 0.671298 2.12338e-05 Force max component initial, final = 0.609279 1.34225e-05 Final line search alpha, max atom move = 1 1.34225e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6175 | 1.6175 | 1.6175 | 0.0 | 78.15 Neigh | 0.20655 | 0.20655 | 0.20655 | 0.0 | 9.98 Comm | 0.10216 | 0.10216 | 0.10216 | 0.0 | 4.94 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.03 Other | | 0.1427 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 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 : 1564383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564383 -2210.4053 -2210.4053 -703.75859 210.06501 -5.0542543 -2316.2865 -2210.4053 0 1564400 -2210.4067 -2210.4067 -550.07974 -443.87097 -1038.2644 -168.10384 -2210.4067 0 1564500 -2210.407 -2210.407 1.6362279 -49.982879 5.7680383 49.123524 -2210.407 0 1564600 -2210.407 -2210.407 3.2692124 14.299521 -12.474355 7.982471 -2210.407 0 1564700 -2210.407 -2210.407 -8.6871576 -2.4509407 -11.9928 -11.617732 -2210.407 0 1564800 -2210.407 -2210.407 -0.54591297 -0.79051665 -0.32452351 -0.52269876 -2210.407 0 1564872 -2210.407 -2210.407 -0.027033435 0.039359318 -0.063929142 -0.056530483 -2210.407 0 Loop time of 1.69216 on 1 procs for 489 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 = -2210.40532915 -2210.40699073 -2210.40699073 Force two-norm initial, final = 2.31105 0.00018117 Force max component initial, final = 2.20734 6.0919e-05 Final line search alpha, max atom move = 1 6.0919e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1346 | 1.1346 | 1.1346 | 0.0 | 67.05 Neigh | 0.35179 | 0.35179 | 0.35179 | 0.0 | 20.79 Comm | 0.045481 | 0.045481 | 0.045481 | 0.0 | 2.69 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.03 Other | | 0.1596 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 152 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564872 -2210.6845 -2210.6845 -1554.4065 544.16494 -61.204043 -5146.1803 -2210.6845 0 1564900 -2210.6916 -2210.6916 3.4171173 98.697665 112.68947 -201.13579 -2210.6916 0 1565000 -2210.6922 -2210.6922 10.692913 -68.672737 75.918505 24.832972 -2210.6922 0 1565100 -2210.6922 -2210.6922 6.1870417 -2.7714842 13.869649 7.4629602 -2210.6922 0 1565200 -2210.6922 -2210.6922 -0.26378486 -2.1777176 1.0658371 0.32052592 -2210.6922 0 1565300 -2210.6922 -2210.6922 0.074154366 -0.056211409 0.2818248 -0.0031502887 -2210.6922 0 1565400 -2210.6922 -2210.6922 -0.15248247 -0.2169948 -0.075461893 -0.1649907 -2210.6922 0 1565445 -2210.6922 -2210.6922 -0.017796187 -0.0061661902 -0.078296678 0.031074309 -2210.6922 0 Loop time of 1.89911 on 1 procs for 573 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 = -2210.68451412 -2210.69218307 -2210.69218307 Force two-norm initial, final = 5.12503 8.05406e-05 Force max component initial, final = 4.90385 7.46013e-05 Final line search alpha, max atom move = 1 7.46013e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2386 | 1.2386 | 1.2386 | 0.0 | 65.22 Neigh | 0.36401 | 0.36401 | 0.36401 | 0.0 | 19.17 Comm | 0.15699 | 0.15699 | 0.15699 | 0.0 | 8.27 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.03 Other | | 0.1388 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 192 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565445 -2211.1215 -2211.1215 -2469.1295 724.7394 -189.40175 -7942.7261 -2211.1215 0 1565500 -2211.1391 -2211.1391 -326.17635 -320.04214 -452.37793 -206.10899 -2211.1391 0 1565600 -2211.1398 -2211.1398 -0.70184663 2.5491383 3.7227366 -8.3774148 -2211.1398 0 1565700 -2211.1398 -2211.1398 -13.657356 -1.6168385 4.7437848 -44.099014 -2211.1398 0 1565800 -2211.1398 -2211.1398 -0.86404852 -0.043921455 -1.5383255 -1.0098986 -2211.1398 0 1565900 -2211.1398 -2211.1398 -0.029734643 -0.23349696 0.10156014 0.042732887 -2211.1398 0 1565999 -2211.1398 -2211.1398 -0.14761495 -0.29077067 -0.023072352 -0.12900183 -2211.1398 0 Loop time of 2.10043 on 1 procs for 554 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 = -2211.12149501 -2211.13982276 -2211.13982276 Force two-norm initial, final = 7.89757 0.000362259 Force max component initial, final = 7.56777 0.000276985 Final line search alpha, max atom move = 1 0.000276985 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5334 | 1.5334 | 1.5334 | 0.0 | 73.01 Neigh | 0.34398 | 0.34398 | 0.34398 | 0.0 | 16.38 Comm | 0.073007 | 0.073007 | 0.073007 | 0.0 | 3.48 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.03 Other | | 0.1492 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 154 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565999 -2211.7218 -2211.7218 -3368.025 871.26485 -276.56839 -10698.771 -2211.7218 0 1566000 -2211.7234 -2211.7234 1637.8949 2493.3771 2107.5685 312.73896 -2211.7234 0 1566100 -2211.7551 -2211.7551 156.35403 117.45832 96.634651 254.96913 -2211.7551 0 1566200 -2211.7555 -2211.7555 -29.655617 -35.673542 34.021764 -87.315073 -2211.7555 0 1566300 -2211.7555 -2211.7555 54.679205 88.893593 58.20999 16.934033 -2211.7555 0 1566400 -2211.7555 -2211.7555 0.61870369 0.44296189 0.78198076 0.63116841 -2211.7555 0 1566500 -2211.7555 -2211.7555 0.039502549 -1.0626638 0.20157162 0.97959982 -2211.7555 0 1566600 -2211.7555 -2211.7555 -0.10707607 -0.11455079 -0.2332146 0.026537173 -2211.7555 0 1566619 -2211.7555 -2211.7555 -0.0058656556 0.011846962 0.066131799 -0.095575729 -2211.7555 0 Loop time of 2.36298 on 1 procs for 620 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 = -2211.72179482 -2211.75547172 -2211.75547172 Force two-norm initial, final = 10.6282 0.000116011 Force max component initial, final = 10.1917 9.10456e-05 Final line search alpha, max atom move = 1 9.10456e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5824 | 1.5824 | 1.5824 | 0.0 | 66.97 Neigh | 0.51163 | 0.51163 | 0.51163 | 0.0 | 21.65 Comm | 0.12716 | 0.12716 | 0.12716 | 0.0 | 5.38 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.03 Other | | 0.1408 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 216 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566619 -2212.4919 -2212.4919 -4213.3801 1044.1333 -351.66472 -13332.609 -2212.4919 0 1566700 -2212.5441 -2212.5441 -64.353254 79.609512 -316.06202 43.392748 -2212.5441 0 1566800 -2212.5454 -2212.5454 -39.787961 -34.899954 -16.538294 -67.925635 -2212.5454 0 1566900 -2212.5454 -2212.5454 -0.57494283 1.7594937 -4.4140077 0.92968551 -2212.5454 0 1567000 -2212.5454 -2212.5454 13.487987 -8.5539606 12.387909 36.630014 -2212.5454 0 1567100 -2212.5454 -2212.5454 -0.37173916 -1.8927892 0.12465434 0.65291737 -2212.5454 0 1567200 -2212.5454 -2212.5454 0.0025271289 0.0009885407 0.0066548385 -6.1992539e-05 -2212.5454 0 1567300 -2212.5454 -2212.5454 4.8508079e-06 -2.8749039e-05 2.4399286e-05 1.8902177e-05 -2212.5454 0 1567366 -2212.5454 -2212.5454 1.5622739e-06 2.4502712e-06 1.8469516e-06 3.8959901e-07 -2212.5454 0 Loop time of 2.71799 on 1 procs for 747 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.49190357 -2212.54539205 -2212.54539205 Force two-norm initial, final = 13.2458 3.01813e-09 Force max component initial, final = 12.6973 2.33265e-09 Final line search alpha, max atom move = 1 2.33265e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8845 | 1.8845 | 1.8845 | 0.0 | 69.34 Neigh | 0.53989 | 0.53989 | 0.53989 | 0.0 | 19.86 Comm | 0.081388 | 0.081388 | 0.081388 | 0.0 | 2.99 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.03 Other | | 0.2112 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 242 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567366 -2213.438 -2213.438 -5093.4949 1068.258 -411.71609 -15937.027 -2213.438 0 1567400 -2213.5101 -2213.5101 -67.399027 332.78714 -338.8181 -196.16612 -2213.5101 0 1567500 -2213.5157 -2213.5157 0.24737474 -169.22554 172.84748 -2.8798159 -2213.5157 0 1567600 -2213.5158 -2213.5158 14.220932 2.6341743 23.592382 16.436241 -2213.5158 0 1567700 -2213.5158 -2213.5158 -0.64854444 1.9525302 -0.7933299 -3.1048337 -2213.5158 0 1567800 -2213.5158 -2213.5158 0.57893751 0.52901634 0.85794376 0.34985244 -2213.5158 0 1567900 -2213.5158 -2213.5158 0.54954129 0.41558756 0.43586045 0.79717585 -2213.5158 0 1567983 -2213.5158 -2213.5158 -0.24027408 -0.28427926 -0.11994155 -0.31660143 -2213.5158 0 Loop time of 2.16593 on 1 procs for 617 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 = -2213.43801406 -2213.51578197 -2213.51578197 Force two-norm initial, final = 15.8219 0.000486165 Force max component initial, final = 15.1726 0.000301416 Final line search alpha, max atom move = 1 0.000301416 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5738 | 1.5738 | 1.5738 | 0.0 | 72.66 Neigh | 0.34437 | 0.34437 | 0.34437 | 0.0 | 15.90 Comm | 0.092427 | 0.092427 | 0.092427 | 0.0 | 4.27 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.03 Other | | 0.1545 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59718 ave 59718 max 59718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59718 Ave neighs/atom = 514.81 Neighbor list builds = 184 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567983 -2214.5637 -2214.5637 -5914.6289 1023.2745 -450.55168 -18316.609 -2214.5637 0 1568000 -2214.6522 -2214.6522 -2017.8396 -3279.6381 742.77949 -3516.6601 -2214.6522 0 1568100 -2214.6688 -2214.6688 -89.99721 -98.633749 -100.15423 -71.20365 -2214.6688 0 1568200 -2214.6691 -2214.6691 2.0197251 -25.235154 30.460998 0.8333316 -2214.6691 0 1568300 -2214.6691 -2214.6691 -1.7100462 -2.172671 -2.3821153 -0.57535219 -2214.6691 0 1568400 -2214.6691 -2214.6691 -1.5050767 -3.4699468 -6.6323802 5.5870967 -2214.6691 0 1568500 -2214.6691 -2214.6691 -0.20201251 2.4262444 -0.14059332 -2.8916886 -2214.6691 0 1568600 -2214.6691 -2214.6691 0.035310283 0.041800622 -0.36933641 0.43346664 -2214.6691 0 1568680 -2214.6691 -2214.6691 -0.00025615032 -0.0035369086 -0.015138504 0.017906962 -2214.6691 0 Loop time of 2.53348 on 1 procs for 697 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.56372415 -2214.66912817 -2214.66912817 Force two-norm initial, final = 18.1796 2.27351e-05 Force max component initial, final = 17.431 1.70414e-05 Final line search alpha, max atom move = 1 1.70414e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7555 | 1.7555 | 1.7555 | 0.0 | 69.29 Neigh | 0.46621 | 0.46621 | 0.46621 | 0.0 | 18.40 Comm | 0.10722 | 0.10722 | 0.10722 | 0.0 | 4.23 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.03 Other | | 0.2035 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59734 ave 59734 max 59734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59734 Ave neighs/atom = 514.948 Neighbor list builds = 210 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568680 -2215.8652 -2215.8652 -6628.4927 874.32445 -376.53711 -20383.265 -2215.8652 0 1568700 -2215.9781 -2215.9781 795.78256 1341.238 -638.84779 1684.9575 -2215.9781 0 1568800 -2215.9981 -2215.9981 440.81581 885.70875 49.814367 386.92432 -2215.9981 0 1568900 -2215.9988 -2215.9988 -32.880382 -54.67934 -22.372173 -21.589632 -2215.9988 0 1569000 -2215.9989 -2215.9989 -3.1726048 -11.40114 3.3241033 -1.4407782 -2215.9989 0 1569100 -2215.9989 -2215.9989 -0.98653889 -0.7539193 -1.8749246 -0.33077277 -2215.9989 0 1569200 -2215.9989 -2215.9989 -0.19596235 -0.70084836 0.05552124 0.057440056 -2215.9989 0 1569300 -2215.9989 -2215.9989 -0.48484822 -0.61016495 -0.47864787 -0.36573184 -2215.9989 0 1569324 -2215.9989 -2215.9989 0.042544842 0.44843341 0.12260638 -0.44340527 -2215.9989 0 Loop time of 2.13379 on 1 procs for 644 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 = -2215.86515328 -2215.9988691 -2215.9988691 Force two-norm initial, final = 20.2267 0.000655827 Force max component initial, final = 19.3887 0.000426301 Final line search alpha, max atom move = 1 0.000426301 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.361 | 1.361 | 1.361 | 0.0 | 63.78 Neigh | 0.47984 | 0.47984 | 0.47984 | 0.0 | 22.49 Comm | 0.13356 | 0.13356 | 0.13356 | 0.0 | 6.26 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.04 Other | | 0.1584 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 259 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569324 -2217.3197 -2217.3197 -7258.9105 556.23003 -279.43142 -22053.53 -2217.3197 0 1569400 -2217.4741 -2217.4741 685.34595 668.35417 288.66565 1099.018 -2217.4741 0 1569500 -2217.4783 -2217.4783 -14.153907 -11.272679 -0.88933631 -30.299706 -2217.4783 0 1569600 -2217.4783 -2217.4783 -25.364254 -77.274254 11.480817 -10.299327 -2217.4783 0 1569700 -2217.4783 -2217.4783 -1.3209576 -1.7033735 -1.6843682 -0.57513094 -2217.4783 0 1569800 -2217.4783 -2217.4783 -6.8985491 -11.64134 -4.8081141 -4.2461938 -2217.4783 0 1569900 -2217.4783 -2217.4783 -0.068672138 0.49706596 -0.20000797 -0.50307441 -2217.4783 0 1570000 -2217.4783 -2217.4783 -0.018074393 -0.033480733 0.011037216 -0.031779661 -2217.4783 0 1570100 -2217.4783 -2217.4783 0.0010876867 0.00096487226 0.00080505273 0.001493135 -2217.4783 0 1570200 -2217.4783 -2217.4783 1.7855064e-05 1.6844038e-05 2.0828918e-05 1.5892237e-05 -2217.4783 0 1570210 -2217.4783 -2217.4783 -1.3815435e-06 -1.5599219e-06 -1.1220805e-06 -1.4626279e-06 -2217.4783 0 Loop time of 3.11516 on 1 procs for 886 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.31971936 -2217.47830553 -2217.47830553 Force two-norm initial, final = 21.8731 2.34157e-09 Force max component initial, final = 20.9668 1.48209e-09 Final line search alpha, max atom move = 1 1.48209e-09 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3094 | 2.3094 | 2.3094 | 0.0 | 74.14 Neigh | 0.45414 | 0.45414 | 0.45414 | 0.0 | 14.58 Comm | 0.12416 | 0.12416 | 0.12416 | 0.0 | 3.99 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.03 Other | | 0.2262 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59814 ave 59814 max 59814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59814 Ave neighs/atom = 515.638 Neighbor list builds = 242 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570210 -2218.8766 -2218.8766 -7559.1878 54.856237 -112.96221 -22619.457 -2218.8766 0 1570300 -2219.0449 -2219.0449 -588.07938 -57.558008 -297.14812 -1409.532 -2219.0449 0 1570400 -2219.0476 -2219.0476 35.564569 3.899889 103.24531 -0.45149092 -2219.0476 0 1570500 -2219.0476 -2219.0476 -11.22486 -24.010828 -7.223922 -2.4398298 -2219.0476 0 1570600 -2219.0476 -2219.0476 -2.7201109 -4.638549 0.61715412 -4.1389378 -2219.0476 0 1570700 -2219.0476 -2219.0476 5.4835108 5.7171003 8.047503 2.6859291 -2219.0476 0 1570800 -2219.0476 -2219.0476 0.0013972552 0.0024759418 0.0042770021 -0.0025611783 -2219.0476 0 1570900 -2219.0476 -2219.0476 9.3545331e-05 1.5001826e-05 0.00012239075 0.00014324342 -2219.0476 0 1570997 -2219.0476 -2219.0476 4.0049058e-09 -1.2001313e-08 1.0716461e-08 1.329957e-08 -2219.0476 0 Loop time of 2.94956 on 1 procs for 787 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 = -2218.8766234 -2219.04763391 -2219.04763391 Force two-norm initial, final = 22.4484 4.96242e-11 Force max component initial, final = 21.4931 1.26381e-11 Final line search alpha, max atom move = 1 1.26381e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1333 | 2.1333 | 2.1333 | 0.0 | 72.33 Neigh | 0.44942 | 0.44942 | 0.44942 | 0.0 | 15.24 Comm | 0.10354 | 0.10354 | 0.10354 | 0.0 | 3.51 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.03 Other | | 0.2622 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 238 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570997 -2220.4361 -2220.4361 -7407.7579 -652.44463 262.8003 -21833.629 -2220.4361 0 1571000 -2220.4609 -2220.4609 1513.3881 -9841.1924 -12537.787 26919.144 -2220.4609 0 1571100 -2220.5967 -2220.5967 196.82722 281.98957 113.35198 195.14012 -2220.5967 0 1571200 -2220.5979 -2220.5979 -122.22526 -98.375221 -199.1963 -69.104263 -2220.5979 0 1571300 -2220.598 -2220.598 -36.507301 8.1324919 -111.89878 -5.7556193 -2220.598 0 1571400 -2220.598 -2220.598 -0.66513363 0.23253036 -1.0293317 -1.1985995 -2220.598 0 1571500 -2220.598 -2220.598 -11.673129 -10.86833 -12.245014 -11.906043 -2220.598 0 1571600 -2220.598 -2220.598 0.70762742 0.034367375 0.51052714 1.5779877 -2220.598 0 1571700 -2220.598 -2220.598 -0.044792965 -0.25137776 0.19553571 -0.078536841 -2220.598 0 1571789 -2220.598 -2220.598 0.0025328936 0.031267523 -0.049340839 0.025671998 -2220.598 0 Loop time of 3.13258 on 1 procs for 792 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 = -2220.43610145 -2220.59798247 -2220.59798247 Force two-norm initial, final = 21.6951 6.21618e-05 Force max component initial, final = 20.7351 4.68358e-05 Final line search alpha, max atom move = 1 4.68358e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0588 | 2.0588 | 2.0588 | 0.0 | 65.72 Neigh | 0.70494 | 0.70494 | 0.70494 | 0.0 | 22.50 Comm | 0.092597 | 0.092597 | 0.092597 | 0.0 | 2.96 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.03 Other | | 0.2751 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59850 ave 59850 max 59850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59850 Ave neighs/atom = 515.948 Neighbor list builds = 266 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 : 1571789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571789 -2221.8395 -2221.8395 -6631.7575 -1634.0368 788.21468 -19049.45 -2221.8395 0 1571800 -2221.9381 -2221.9381 -478.80534 10.110354 126.87346 -1573.3998 -2221.9381 0 1571900 -2221.962 -2221.962 71.428363 56.478461 17.545979 140.26065 -2221.962 0 1572000 -2221.9628 -2221.9628 33.41481 62.224633 50.357515 -12.337718 -2221.9628 0 1572100 -2221.9628 -2221.9628 -13.160197 -16.299373 9.1284804 -32.309697 -2221.9628 0 1572200 -2221.9628 -2221.9628 -1.1981824 -6.2517941 -8.0063726 10.663619 -2221.9628 0 1572300 -2221.9628 -2221.9628 -1.0215669 -0.78453403 -1.3085082 -0.97165831 -2221.9628 0 1572400 -2221.9628 -2221.9628 0.02445314 0.14135019 -0.23154427 0.16355349 -2221.9628 0 1572500 -2221.9628 -2221.9628 0.0031703452 0.0016905213 0.0014840464 0.0063364679 -2221.9628 0 1572582 -2221.9628 -2221.9628 0.00010646389 0.00076284703 0.0013048958 -0.0017483511 -2221.9628 0 Loop time of 3.22965 on 1 procs for 793 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 = -2221.83947039 -2221.96284308 -2221.96284308 Force two-norm initial, final = 19.0107 2.20824e-06 Force max component initial, final = 18.0817 1.65967e-06 Final line search alpha, max atom move = 1 1.65967e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0804 | 2.0804 | 2.0804 | 0.0 | 64.41 Neigh | 0.60978 | 0.60978 | 0.60978 | 0.0 | 18.88 Comm | 0.20171 | 0.20171 | 0.20171 | 0.0 | 6.25 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.03 Other | | 0.3367 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59911 ave 59911 max 59911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59911 Ave neighs/atom = 516.474 Neighbor list builds = 261 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572582 -2222.8776 -2222.8776 -4838.3823 -2519.239 1693.4155 -13689.323 -2222.8776 0 1572600 -2222.9326 -2222.9326 287.14437 185.77263 385.76948 289.89099 -2222.9326 0 1572700 -2222.9414 -2222.9414 -103.36019 -68.9816 -30.913717 -210.18525 -2222.9414 0 1572800 -2222.9415 -2222.9415 -4.2468022 37.819533 -46.78192 -3.7780189 -2222.9415 0 1572900 -2222.9415 -2222.9415 1.9596311 2.7642653 1.2558376 1.8587904 -2222.9415 0 1573000 -2222.9415 -2222.9415 9.4909142 6.6288056 15.413188 6.4307489 -2222.9415 0 1573100 -2222.9415 -2222.9415 0.02492539 -0.59017659 -0.742259 1.4072118 -2222.9415 0 1573200 -2222.9415 -2222.9415 0.098256607 0.10972492 0.11692916 0.068115744 -2222.9415 0 1573300 -2222.9415 -2222.9415 0.00062505929 -3.9321196e-05 0.00060283318 0.0013116659 -2222.9415 0 1573400 -2222.9415 -2222.9415 0.00020786796 0.00010227411 -0.00045520009 0.00097652987 -2222.9415 0 1573479 -2222.9415 -2222.9415 -8.9171831e-07 -1.4565037e-06 -2.1372023e-06 9.1855114e-07 -2222.9415 0 Loop time of 3.11827 on 1 procs for 897 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 = -2222.87759971 -2222.94151368 -2222.94151368 Force two-norm initial, final = 13.9239 3.34917e-09 Force max component initial, final = 12.9882 2.02701e-09 Final line search alpha, max atom move = 1 2.02701e-09 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1796 | 2.1796 | 2.1796 | 0.0 | 69.90 Neigh | 0.41922 | 0.41922 | 0.41922 | 0.0 | 13.44 Comm | 0.1807 | 0.1807 | 0.1807 | 0.0 | 5.79 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.03 Other | | 0.3375 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59947 ave 59947 max 59947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59947 Ave neighs/atom = 516.784 Neighbor list builds = 224 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573479 -2223.3608 -2223.3608 -2240.6982 -3348.0152 2689.9259 -6064.0054 -2223.3608 0 1573500 -2223.3728 -2223.3728 -1312.078 331.71746 -1910.7709 -2357.1805 -2223.3728 0 1573600 -2223.3748 -2223.3748 -19.040977 1.017137 -24.143689 -33.996381 -2223.3748 0 1573700 -2223.3749 -2223.3749 9.633947 24.215152 33.038779 -28.35209 -2223.3749 0 1573800 -2223.3749 -2223.3749 0.40761109 9.8635922 -0.5185775 -8.1221814 -2223.3749 0 1573900 -2223.3749 -2223.3749 0.1419774 0.50862459 -1.9989954 1.916303 -2223.3749 0 1574000 -2223.3749 -2223.3749 0.36336747 0.46620572 0.74278924 -0.11889254 -2223.3749 0 1574100 -2223.3749 -2223.3749 0.027824717 -0.050379163 0.10475623 0.029097082 -2223.3749 0 1574200 -2223.3749 -2223.3749 -0.029209861 -0.046597089 -0.050765529 0.009733037 -2223.3749 0 1574300 -2223.3749 -2223.3749 -6.0256129e-08 -2.8649606e-08 3.0129706e-07 -4.5341584e-07 -2223.3749 0 1574400 -2223.3749 -2223.3749 -8.8142152e-08 -1.8526525e-06 1.9212501e-06 -3.330241e-07 -2223.3749 0 1574405 -2223.3749 -2223.3749 3.9275381e-08 -1.2252362e-07 2.0435551e-07 3.5994248e-08 -2223.3749 0 Loop time of 3.27536 on 1 procs for 926 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 = -2223.36083451 -2223.37491396 -2223.37491396 Force two-norm initial, final = 7.31526 3.24542e-10 Force max component initial, final = 5.75171 1.93783e-10 Final line search alpha, max atom move = 1 1.93783e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3004 | 2.3004 | 2.3004 | 0.0 | 70.23 Neigh | 0.46214 | 0.46214 | 0.46214 | 0.0 | 14.11 Comm | 0.16399 | 0.16399 | 0.16399 | 0.0 | 5.01 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.03 Other | | 0.3475 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59966 ave 59966 max 59966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59966 Ave neighs/atom = 516.948 Neighbor list builds = 236 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574405 -2223.2304 -2223.2304 611.7112 -3983.8608 3605.9281 2213.0663 -2223.2304 0 1574500 -2223.234 -2223.234 -63.052817 -223.16928 23.13064 10.880193 -2223.234 0 1574600 -2223.2341 -2223.2341 2.6523098 15.359661 -14.374833 6.972101 -2223.2341 0 1574700 -2223.2341 -2223.2341 1.9363761 7.5732519 6.1855559 -7.9496796 -2223.2341 0 1574800 -2223.2341 -2223.2341 -1.9438297 -1.5469807 -2.6915748 -1.5929336 -2223.2341 0 1574900 -2223.2341 -2223.2341 -1.6716399 -3.0032986 0.008135304 -2.0197564 -2223.2341 0 1575000 -2223.2341 -2223.2341 -0.10363122 0.1641236 -0.040122843 -0.43489443 -2223.2341 0 1575100 -2223.2341 -2223.2341 0.354632 0.56603813 0.62376081 -0.12590293 -2223.2341 0 1575200 -2223.2341 -2223.2341 -0.027566382 -0.10107676 0.076803135 -0.058425521 -2223.2341 0 1575260 -2223.2341 -2223.2341 -0.035897909 0.0034391295 -0.0287481 -0.082384755 -2223.2341 0 Loop time of 2.93929 on 1 procs for 855 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.23036482 -2223.2340659 -2223.2340659 Force two-norm initial, final = 5.59583 9.76588e-05 Force max component initial, final = 3.7782 7.81298e-05 Final line search alpha, max atom move = 1 7.81298e-05 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.209 | 2.209 | 2.209 | 0.0 | 75.15 Neigh | 0.39489 | 0.39489 | 0.39489 | 0.0 | 13.43 Comm | 0.10101 | 0.10101 | 0.10101 | 0.0 | 3.44 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.03 Other | | 0.2333 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 196 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575260 -2222.6071 -2222.6071 3206.2611 -3935.8073 4161.7826 9392.8079 -2222.6071 0 1575300 -2222.6333 -2222.6333 151.36701 61.640416 234.28657 158.17405 -2222.6333 0 1575400 -2222.6344 -2222.6344 -229.514 -4.469904 -432.81407 -251.25802 -2222.6344 0 1575500 -2222.6345 -2222.6345 3.1171967 2.1891313 2.3827564 4.7797024 -2222.6345 0 1575600 -2222.6345 -2222.6345 -2.744923 -2.1351276 -4.5302061 -1.5694353 -2222.6345 0 1575700 -2222.6345 -2222.6345 -2.5031339 -4.0540854 -2.9323139 -0.52300247 -2222.6345 0 1575796 -2222.6345 -2222.6345 0.41543345 0.39275035 0.85112942 0.0024205676 -2222.6345 0 Loop time of 1.97297 on 1 procs for 536 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 = -2222.60705187 -2222.63449299 -2222.63449299 Force two-norm initial, final = 10.822 0.00100487 Force max component initial, final = 8.90822 0.000807247 Final line search alpha, max atom move = 1 0.000807247 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3266 | 1.3266 | 1.3266 | 0.0 | 67.24 Neigh | 0.36057 | 0.36057 | 0.36057 | 0.0 | 18.28 Comm | 0.1158 | 0.1158 | 0.1158 | 0.0 | 5.87 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.03 Other | | 0.1693 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59966 ave 59966 max 59966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59966 Ave neighs/atom = 516.948 Neighbor list builds = 176 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575796 -2221.7084 -2221.7084 4751.6261 -3845.0267 4281.3544 13818.551 -2221.7084 0 1575800 -2221.725 -2221.725 -12919.208 -20006.899 -18594.284 -156.4418 -2221.725 0 1575900 -2221.7634 -2221.7634 212.02196 564.74073 42.219893 29.105252 -2221.7634 0 1576000 -2221.7638 -2221.7638 -97.910319 -116.5614 -77.342821 -99.826741 -2221.7638 0 1576100 -2221.7638 -2221.7638 -4.5448531 0.691984 -6.9781771 -7.3483664 -2221.7638 0 1576200 -2221.7638 -2221.7638 3.5510906 -0.71053044 1.4593032 9.904499 -2221.7638 0 1576300 -2221.7638 -2221.7638 -0.9438655 -0.29376891 -2.5682654 0.030437845 -2221.7638 0 1576400 -2221.7638 -2221.7638 -0.10521695 0.1990637 -0.28393702 -0.23077754 -2221.7638 0 1576417 -2221.7638 -2221.7638 -0.045613727 0.11170406 -0.28704555 0.038500306 -2221.7638 0 Loop time of 2.21567 on 1 procs for 621 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.70836156 -2221.76382394 -2221.76382394 Force two-norm initial, final = 14.798 0.000334641 Force max component initial, final = 13.108 0.000272324 Final line search alpha, max atom move = 1 0.000272324 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5952 | 1.5952 | 1.5952 | 0.0 | 72.00 Neigh | 0.32416 | 0.32416 | 0.32416 | 0.0 | 14.63 Comm | 0.085455 | 0.085455 | 0.085455 | 0.0 | 3.86 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.03 Other | | 0.21 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59942 ave 59942 max 59942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59942 Ave neighs/atom = 516.741 Neighbor list builds = 176 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576417 -2222.5908 -2222.5908 -4385.4 -769.19481 -13.794388 -12373.211 -2222.5908 0 1576500 -2222.64 -2222.64 -61.576254 669.23914 -152.31505 -701.65285 -2222.64 0 1576600 -2222.6412 -2222.6412 -38.837884 -35.669718 -41.749016 -39.094917 -2222.6412 0 1576700 -2222.6412 -2222.6412 22.427042 9.406296 -11.503694 69.378524 -2222.6412 0 1576800 -2222.6412 -2222.6412 -4.7036339 -0.66715198 2.3601405 -15.80389 -2222.6412 0 1576900 -2222.6412 -2222.6412 1.2498703 5.5440928 -10.724637 8.930155 -2222.6412 0 1577000 -2222.6412 -2222.6412 -0.034494956 -0.046296342 0.23156094 -0.28874946 -2222.6412 0 1577100 -2222.6412 -2222.6412 0.0087704748 -0.0035985309 0.024872156 0.0050377988 -2222.6412 0 1577200 -2222.6412 -2222.6412 -3.9667401e-06 -3.3522592e-06 -5.3846619e-06 -3.1632991e-06 -2222.6412 0 1577206 -2222.6412 -2222.6412 -7.5320032e-07 -1.0434833e-06 1.8770999e-06 -3.0932176e-06 -2222.6412 0 Loop time of 2.82278 on 1 procs for 789 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.59078789 -2222.64118383 -2222.64118383 Force two-norm initial, final = 12.3278 3.6536e-09 Force max component initial, final = 11.74 2.9351e-09 Final line search alpha, max atom move = 1 2.9351e-09 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.059 | 2.059 | 2.059 | 0.0 | 72.94 Neigh | 0.4349 | 0.4349 | 0.4349 | 0.0 | 15.41 Comm | 0.1052 | 0.1052 | 0.1052 | 0.0 | 3.73 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.03 Other | | 0.2226 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59966 ave 59966 max 59966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59966 Ave neighs/atom = 516.948 Neighbor list builds = 220 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577206 -2221.6769 -2221.6769 5047.5909 -3783.7931 4552.3721 14374.194 -2221.6769 0 1577300 -2221.7356 -2221.7356 -149.87734 -168.3876 -154.19218 -127.05224 -2221.7356 0 1577400 -2221.7361 -2221.7361 6.1680402 51.109925 -26.716685 -5.8891195 -2221.7361 0 1577500 -2221.7361 -2221.7361 5.1061763 1.6875463 28.11748 -14.486497 -2221.7361 0 1577600 -2221.7361 -2221.7361 1.1872245 1.1385929 1.2421021 1.1809783 -2221.7361 0 1577700 -2221.7361 -2221.7361 0.038965409 0.072764709 0.0070565314 0.037074985 -2221.7361 0 1577739 -2221.7361 -2221.7361 -0.26347117 -0.90122142 0.11680002 -0.0059921258 -2221.7361 0 Loop time of 2.09266 on 1 procs for 533 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 = -2221.67689437 -2221.73608755 -2221.73608755 Force two-norm initial, final = 15.3624 0.000875284 Force max component initial, final = 13.6349 0.000855253 Final line search alpha, max atom move = 1 0.000855253 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3227 | 1.3227 | 1.3227 | 0.0 | 63.21 Neigh | 0.56664 | 0.56664 | 0.56664 | 0.0 | 27.08 Comm | 0.070256 | 0.070256 | 0.070256 | 0.0 | 3.36 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.03 Other | | 0.1324 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 235 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 : 1577739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577739 -2220.7695 -2220.7695 5098.951 -3260.5091 4026.3866 14530.975 -2220.7695 0 1577800 -2220.8267 -2220.8267 -651.41654 -996.12476 -427.50237 -530.62249 -2220.8267 0 1577900 -2220.8289 -2220.8289 -1301.6288 -1578.4842 -1188.3294 -1138.0727 -2220.8289 0 1578000 -2220.829 -2220.829 -3.6970263 -8.961978 -3.7108644 1.5817636 -2220.829 0 1578100 -2220.829 -2220.829 -0.65353788 -0.72741144 -0.37743452 -0.85576769 -2220.829 0 1578200 -2220.829 -2220.829 -1.3733688 -0.88867212 -1.1713926 -2.0600418 -2220.829 0 1578219 -2220.829 -2220.829 -0.029315 0.98631583 -0.09370455 -0.98055628 -2220.829 0 Loop time of 1.90602 on 1 procs for 480 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 = -2220.76948519 -2220.82904903 -2220.82904903 Force two-norm initial, final = 15.265 0.00141981 Force max component initial, final = 13.7875 0.000936241 Final line search alpha, max atom move = 1 0.000936241 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3177 | 1.3177 | 1.3177 | 0.0 | 69.13 Neigh | 0.40688 | 0.40688 | 0.40688 | 0.0 | 21.35 Comm | 0.073775 | 0.073775 | 0.073775 | 0.0 | 3.87 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.03 Other | | 0.107 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 205 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578219 -2219.9636 -2219.9636 4625.94 -2685.9959 3337.3731 13226.443 -2219.9636 0 1578300 -2220.0119 -2220.0119 531.23453 760.8402 300.29326 532.57013 -2220.0119 0 1578400 -2220.0123 -2220.0123 21.283178 -2.0755993 65.051139 0.87399531 -2220.0123 0 1578500 -2220.0123 -2220.0123 -26.550781 4.4553874 -39.296646 -44.811083 -2220.0123 0 1578600 -2220.0123 -2220.0123 -6.2975785 -9.8972577 0.37230043 -9.3677783 -2220.0123 0 1578700 -2220.0123 -2220.0123 -5.6224159 -12.750009 5.4944759 -9.6117146 -2220.0123 0 1578800 -2220.0123 -2220.0123 -0.006900106 0.0057883795 0.13059732 -0.15708602 -2220.0123 0 1578845 -2220.0123 -2220.0123 -0.014285271 -0.051633946 -0.066046064 0.074824197 -2220.0123 0 Loop time of 2.43371 on 1 procs for 626 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.96360609 -2220.01231537 -2220.01231537 Force two-norm initial, final = 13.7592 0.000126907 Force max component initial, final = 12.5534 7.10138e-05 Final line search alpha, max atom move = 1 7.10138e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5528 | 1.5528 | 1.5528 | 0.0 | 63.80 Neigh | 0.54128 | 0.54128 | 0.54128 | 0.0 | 22.24 Comm | 0.12573 | 0.12573 | 0.12573 | 0.0 | 5.17 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.03 Other | | 0.213 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 232 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578845 -2219.3052 -2219.3052 3849.4778 -2042.994 2646.4794 10944.948 -2219.3052 0 1578900 -2219.3372 -2219.3372 -143.52892 -42.532035 -416.90224 28.847523 -2219.3372 0 1579000 -2219.3386 -2219.3386 -20.396428 -9.4557976 -13.845986 -37.887502 -2219.3386 0 1579100 -2219.3386 -2219.3386 -1.977685 1.0971471 -1.303127 -5.727075 -2219.3386 0 1579200 -2219.3386 -2219.3386 -0.4837644 -0.93013138 -0.90957831 0.38841649 -2219.3386 0 1579300 -2219.3386 -2219.3386 0.2765817 -0.062077248 0.45810815 0.43371421 -2219.3386 0 1579400 -2219.3386 -2219.3386 0.060884732 0.011994253 0.052955172 0.11770477 -2219.3386 0 1579500 -2219.3386 -2219.3386 0.0064604611 0.010552494 0.0080043442 0.00082454481 -2219.3386 0 1579600 -2219.3386 -2219.3386 -0.0094009112 -0.02185103 0.0013374879 -0.0076891911 -2219.3386 0 1579620 -2219.3386 -2219.3386 0.00044400571 0.0020257442 -0.00061429642 -7.9430627e-05 -2219.3386 0 Loop time of 2.83164 on 1 procs for 775 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 = -2219.30515105 -2219.33863984 -2219.33863984 Force two-norm initial, final = 11.328 2.03325e-06 Force max component initial, final = 10.3908 1.92373e-06 Final line search alpha, max atom move = 1 1.92373e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9509 | 1.9509 | 1.9509 | 0.0 | 68.90 Neigh | 0.47004 | 0.47004 | 0.47004 | 0.0 | 16.60 Comm | 0.1369 | 0.1369 | 0.1369 | 0.0 | 4.83 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.03 Other | | 0.2728 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59851 ave 59851 max 59851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59851 Ave neighs/atom = 515.957 Neighbor list builds = 209 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 : 1579620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579620 -2218.8166 -2218.8166 2869.1801 -1488.9014 1919.6804 8176.7612 -2218.8166 0 1579700 -2218.8351 -2218.8351 -112.78843 -26.397723 -234.06881 -77.898758 -2218.8351 0 1579800 -2218.8355 -2218.8355 29.564352 -27.235848 47.785964 68.142941 -2218.8355 0 1579900 -2218.8355 -2218.8355 13.040379 22.933482 10.500343 5.6873125 -2218.8355 0 1580000 -2218.8355 -2218.8355 1.7969605 6.7297903 1.1799994 -2.5189083 -2218.8355 0 1580100 -2218.8355 -2218.8355 -0.21846751 -0.049353291 -0.44991568 -0.15613355 -2218.8355 0 1580200 -2218.8355 -2218.8355 -0.002186525 -0.001424015 -0.00331982 -0.0018157401 -2218.8355 0 1580300 -2218.8355 -2218.8355 -0.0059195845 -0.0049903681 -0.00060149394 -0.012166892 -2218.8355 0 1580400 -2218.8355 -2218.8355 -7.8714167e-06 -7.1270918e-06 -6.5365339e-06 -9.9506244e-06 -2218.8355 0 1580475 -2218.8355 -2218.8355 1.3023151e-07 1.2626317e-07 3.7313857e-09 2.6069997e-07 -2218.8355 0 Loop time of 2.93198 on 1 procs for 855 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 = -2218.81656451 -2218.83546979 -2218.83546979 Force two-norm initial, final = 8.44397 3.49589e-10 Force max component initial, final = 7.76453 2.47553e-10 Final line search alpha, max atom move = 1 2.47553e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1748 | 2.1748 | 2.1748 | 0.0 | 74.18 Neigh | 0.30937 | 0.30937 | 0.30937 | 0.0 | 10.55 Comm | 0.14836 | 0.14836 | 0.14836 | 0.0 | 5.06 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.03 Other | | 0.2983 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59807 ave 59807 max 59807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59807 Ave neighs/atom = 515.578 Neighbor list builds = 178 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580475 -2218.509 -2218.509 1805.4193 -923.08149 1181.5906 5157.7486 -2218.509 0 1580500 -2218.516 -2218.516 -22.144662 125.57554 -0.49626999 -191.51326 -2218.516 0 1580600 -2218.5167 -2218.5167 67.45568 56.247878 74.490581 71.628581 -2218.5167 0 1580700 -2218.5168 -2218.5168 -5.873412 -8.7714529 20.84122 -29.690003 -2218.5168 0 1580800 -2218.5168 -2218.5168 -4.2360763 -4.4746172 -6.1759392 -2.0576726 -2218.5168 0 1580900 -2218.5168 -2218.5168 0.93567274 -0.41079965 1.8461353 1.3716826 -2218.5168 0 1580978 -2218.5168 -2218.5168 -0.41682118 -0.73340865 0.46368794 -0.98074282 -2218.5168 0 Loop time of 1.9049 on 1 procs for 503 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 = -2218.50900813 -2218.51676901 -2218.51676901 Force two-norm initial, final = 5.32156 0.00141508 Force max component initial, final = 4.89858 0.000931454 Final line search alpha, max atom move = 1 0.000931454 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3738 | 1.3738 | 1.3738 | 0.0 | 72.12 Neigh | 0.28585 | 0.28585 | 0.28585 | 0.0 | 15.01 Comm | 0.090783 | 0.090783 | 0.090783 | 0.0 | 4.77 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.03 Other | | 0.1538 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59819 ave 59819 max 59819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59819 Ave neighs/atom = 515.681 Neighbor list builds = 160 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580978 -2218.3861 -2218.3861 714.07371 -397.25187 458.47156 2081.0014 -2218.3861 0 1581000 -2218.3874 -2218.3874 -62.235955 -55.838848 12.705877 -143.5749 -2218.3874 0 1581100 -2218.3876 -2218.3876 -69.52301 -19.374704 -33.116248 -156.07808 -2218.3876 0 1581200 -2218.3876 -2218.3876 -1.8690926 -1.3069467 -0.42541616 -3.8749149 -2218.3876 0 1581300 -2218.3876 -2218.3876 -2.0423801 -3.3391215 -4.5970963 1.8090774 -2218.3876 0 1581400 -2218.3876 -2218.3876 -0.082976446 -0.97246041 0.65038944 0.073141634 -2218.3876 0 1581500 -2218.3876 -2218.3876 0.40545873 0.65577364 0.48203114 0.078571423 -2218.3876 0 1581586 -2218.3876 -2218.3876 -0.052065454 0.32670536 0.059147665 -0.54204939 -2218.3876 0 Loop time of 2.08157 on 1 procs for 608 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.38610871 -2218.38757475 -2218.38757475 Force two-norm initial, final = 2.16036 0.000648867 Force max component initial, final = 1.97666 0.000514868 Final line search alpha, max atom move = 1 0.000514868 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5404 | 1.5404 | 1.5404 | 0.0 | 74.00 Neigh | 0.22773 | 0.22773 | 0.22773 | 0.0 | 10.94 Comm | 0.092519 | 0.092519 | 0.092519 | 0.0 | 4.44 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.03 Other | | 0.2201 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 134 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581586 -2218.4489 -2218.4489 -326.55765 144.06502 -180.74754 -942.99043 -2218.4489 0 1581600 -2218.4492 -2218.4492 30.070374 110.61708 -3.78458 -16.621379 -2218.4492 0 1581700 -2218.4493 -2218.4493 -8.736461 1.4179687 -11.972813 -15.654539 -2218.4493 0 1581800 -2218.4493 -2218.4493 -5.8853443 -1.9300907 -14.799265 -0.92667744 -2218.4493 0 1581900 -2218.4493 -2218.4493 -2.2261443 4.6278466 -0.048662984 -11.257617 -2218.4493 0 1581966 -2218.4493 -2218.4493 -0.71990801 -0.20278864 -1.2015663 -0.75536905 -2218.4493 0 Loop time of 1.4387 on 1 procs for 380 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.44885952 -2218.4493237 -2218.4493237 Force two-norm initial, final = 0.990631 0.00145282 Force max component initial, final = 0.895748 0.00114135 Final line search alpha, max atom move = 1 0.00114135 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99214 | 0.99214 | 0.99214 | 0.0 | 68.96 Neigh | 0.28727 | 0.28727 | 0.28727 | 0.0 | 19.97 Comm | 0.050546 | 0.050546 | 0.050546 | 0.0 | 3.51 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.03 Other | | 0.1082 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59764 ave 59764 max 59764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59764 Ave neighs/atom = 515.207 Neighbor list builds = 150 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581966 -2218.6968 -2218.6968 -1336.5243 733.69423 -844.28184 -3898.9854 -2218.6968 0 1582000 -2218.7012 -2218.7012 275.78402 -156.45716 646.73481 337.07441 -2218.7012 0 1582100 -2218.7015 -2218.7015 -38.283797 -40.015753 -61.644249 -13.191389 -2218.7015 0 1582200 -2218.7015 -2218.7015 1.5519888 3.5467201 0.13976888 0.96947759 -2218.7015 0 1582300 -2218.7015 -2218.7015 -2.3037211 13.228114 -31.004952 10.865674 -2218.7015 0 1582400 -2218.7015 -2218.7015 1.8313506 -1.9043048 8.043343 -0.64498626 -2218.7015 0 1582500 -2218.7015 -2218.7015 -0.17228798 -0.23738018 0.16312454 -0.4426083 -2218.7015 0 1582528 -2218.7015 -2218.7015 -0.27197252 -0.085633868 -0.002048646 -0.72823504 -2218.7015 0 Loop time of 2.17288 on 1 procs for 562 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 = -2218.69682218 -2218.7015002 -2218.7015002 Force two-norm initial, final = 4.0177 0.000847098 Force max component initial, final = 3.70357 0.000691743 Final line search alpha, max atom move = 1 0.000691743 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4563 | 1.4563 | 1.4563 | 0.0 | 67.02 Neigh | 0.49703 | 0.49703 | 0.49703 | 0.0 | 22.87 Comm | 0.0942 | 0.0942 | 0.0942 | 0.0 | 4.34 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.03 Other | | 0.1246 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59729 ave 59729 max 59729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59729 Ave neighs/atom = 514.905 Neighbor list builds = 220 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582528 -2219.1276 -2219.1276 -2246.5062 1289.5405 -1438.6896 -6590.3696 -2219.1276 0 1582600 -2219.1409 -2219.1409 -2.7733951 22.165331 2.3204845 -32.806 -2219.1409 0 1582700 -2219.1411 -2219.1411 -2.7979133 -14.198064 -0.95167189 6.7559955 -2219.1411 0 1582800 -2219.1411 -2219.1411 -17.69594 -8.5696714 -27.019573 -17.498575 -2219.1411 0 1582900 -2219.1411 -2219.1411 0.7096365 0.35679187 5.3922904 -3.6201728 -2219.1411 0 1583000 -2219.1411 -2219.1411 0.13715747 0.022710683 0.4328091 -0.044047376 -2219.1411 0 1583100 -2219.1411 -2219.1411 -0.085002883 -0.14638391 -0.10220249 -0.0064222445 -2219.1411 0 Loop time of 2.12719 on 1 procs for 572 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 = -2219.12764823 -2219.14114574 -2219.14114574 Force two-norm initial, final = 6.80245 0.00017008 Force max component initial, final = 6.25952 0.00013901 Final line search alpha, max atom move = 1 0.00013901 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3934 | 1.3934 | 1.3934 | 0.0 | 65.50 Neigh | 0.45347 | 0.45347 | 0.45347 | 0.0 | 21.32 Comm | 0.1066 | 0.1066 | 0.1066 | 0.0 | 5.01 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.03 Other | | 0.173 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 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 : 1583100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583100 -2219.7315 -2219.7315 -3219.6738 1711.6373 -2176.1952 -9194.4634 -2219.7315 0 1583200 -2219.7576 -2219.7576 -1.8993457 -72.297073 -6.9469738 73.54601 -2219.7576 0 1583300 -2219.7577 -2219.7577 -28.300539 -35.257894 -1.7439185 -47.899805 -2219.7577 0 1583400 -2219.7577 -2219.7577 9.5949365 0.44411955 9.1169894 19.223701 -2219.7577 0 1583500 -2219.7577 -2219.7577 -3.4391881 -3.5064271 1.0787022 -7.8898393 -2219.7577 0 1583600 -2219.7577 -2219.7577 0.39337513 0.2040032 1.5455151 -0.5693929 -2219.7577 0 1583700 -2219.7577 -2219.7577 0.014020357 -0.27949673 0.20399183 0.11756597 -2219.7577 0 1583800 -2219.7577 -2219.7577 -0.027192333 -0.059751861 -0.044551147 0.022726008 -2219.7577 0 1583900 -2219.7577 -2219.7577 -1.9210912e-05 -1.4317713e-05 -1.7898923e-05 -2.54161e-05 -2219.7577 0 1583941 -2219.7577 -2219.7577 -1.4896928e-07 -5.1788638e-07 -3.7135497e-07 4.4233351e-07 -2219.7577 0 Loop time of 3.03809 on 1 procs for 841 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 = -2219.73151076 -2219.7577253 -2219.7577253 Force two-norm initial, final = 9.50078 7.94525e-10 Force max component initial, final = 8.73159 4.91686e-10 Final line search alpha, max atom move = 1 4.91686e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1216 | 2.1216 | 2.1216 | 0.0 | 69.83 Neigh | 0.46651 | 0.46651 | 0.46651 | 0.0 | 15.36 Comm | 0.093861 | 0.093861 | 0.093861 | 0.0 | 3.09 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.03 Other | | 0.355 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59760 ave 59760 max 59760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59760 Ave neighs/atom = 515.172 Neighbor list builds = 226 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583941 -2220.4891 -2220.4891 -3928.8478 2178.2706 -2763.5176 -11201.296 -2220.4891 0 1584000 -2220.5283 -2220.5283 -735.32792 -673.04553 -1384.2958 -148.64247 -2220.5283 0 1584100 -2220.5294 -2220.5294 -111.11916 -166.99496 -13.131403 -153.23111 -2220.5294 0 1584200 -2220.5294 -2220.5294 -4.2279599 -17.059304 -10.141188 14.516611 -2220.5294 0 1584300 -2220.5294 -2220.5294 0.6178536 -0.1436056 1.7653106 0.23185576 -2220.5294 0 1584400 -2220.5294 -2220.5294 0.16906669 2.3394323 -2.0983336 0.26610142 -2220.5294 0 1584500 -2220.5294 -2220.5294 0.015420842 0.035328154 -0.21027054 0.22120491 -2220.5294 0 1584600 -2220.5294 -2220.5294 0.47054609 0.34337932 0.80326254 0.26499641 -2220.5294 0 1584700 -2220.5294 -2220.5294 0.63210438 0.43883552 0.82004473 0.63743288 -2220.5294 0 1584800 -2220.5294 -2220.5294 0.00011073755 -0.0026795891 0.0013362516 0.0016755501 -2220.5294 0 1584836 -2220.5294 -2220.5294 0.00032689218 0.0010488848 0.00084172444 -0.00090993272 -2220.5294 0 Loop time of 3.11222 on 1 procs for 895 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 = -2220.48907003 -2220.52942121 -2220.52942121 Force two-norm initial, final = 11.6233 2.72711e-06 Force max component initial, final = 10.6352 9.9554e-07 Final line search alpha, max atom move = 1 9.9554e-07 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3217 | 2.3217 | 2.3217 | 0.0 | 74.60 Neigh | 0.35284 | 0.35284 | 0.35284 | 0.0 | 11.34 Comm | 0.19721 | 0.19721 | 0.19721 | 0.0 | 6.34 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.03 Other | | 0.2392 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59751 ave 59751 max 59751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59751 Ave neighs/atom = 515.095 Neighbor list builds = 173 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584836 -2221.3631 -2221.3631 -4437.9121 2684.5205 -3357.0561 -12641.201 -2221.3631 0 1584900 -2221.4138 -2221.4138 24.715539 50.669465 47.050727 -23.573575 -2221.4138 0 1585000 -2221.4152 -2221.4152 -55.183783 -119.41987 -70.28117 24.149693 -2221.4152 0 1585100 -2221.4152 -2221.4152 -2.6681102 20.08606 48.082545 -76.172935 -2221.4152 0 1585200 -2221.4152 -2221.4152 -20.022426 14.910664 -74.801065 -0.17687634 -2221.4152 0 1585300 -2221.4152 -2221.4152 -5.2354638 2.7592538 -19.372054 0.90640851 -2221.4152 0 1585400 -2221.4152 -2221.4152 0.82436337 1.6956274 -1.5185587 2.2960214 -2221.4152 0 1585500 -2221.4152 -2221.4152 -0.46495844 -0.83024089 -0.17689484 -0.38773958 -2221.4152 0 1585590 -2221.4152 -2221.4152 -0.0018447475 -0.0021590538 -0.0015254637 -0.0018497251 -2221.4152 0 Loop time of 2.57112 on 1 procs for 754 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 = -2221.36312383 -2221.41523266 -2221.41523266 Force two-norm initial, final = 13.2131 3.90785e-06 Force max component initial, final = 11.9992 2.04859e-06 Final line search alpha, max atom move = 1 2.04859e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7469 | 1.7469 | 1.7469 | 0.0 | 67.94 Neigh | 0.50185 | 0.50185 | 0.50185 | 0.0 | 19.52 Comm | 0.067082 | 0.067082 | 0.067082 | 0.0 | 2.61 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.03 Other | | 0.2543 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 Neighbor list builds = 216 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585590 -2222.2828 -2222.2828 -4606.4869 3202.0767 -3865.2242 -13156.313 -2222.2828 0 1585600 -2222.3284 -2222.3284 1173.3393 2713.742 -289.25342 1095.5294 -2222.3284 0 1585700 -2222.3389 -2222.3389 -23.676626 84.236407 -155.15169 -0.11459438 -2222.3389 0 1585800 -2222.3392 -2222.3392 -85.98255 176.64075 -198.2371 -236.3513 -2222.3392 0 1585900 -2222.3392 -2222.3392 1.1108117 2.425393 4.5275449 -3.6205028 -2222.3392 0 1586000 -2222.3392 -2222.3392 2.7316108 6.5118752 9.5024319 -7.8194748 -2222.3392 0 1586100 -2222.3392 -2222.3392 -0.10194667 -0.032982086 -0.17297605 -0.099881874 -2222.3392 0 1586147 -2222.3392 -2222.3392 0.0018947811 0.010065317 0.0032709281 -0.0076519018 -2222.3392 0 Loop time of 1.5088 on 1 procs for 557 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 = -2222.28276578 -2222.33921657 -2222.33921657 Force two-norm initial, final = 13.9136 1.24294e-05 Force max component initial, final = 12.4846 9.54719e-06 Final line search alpha, max atom move = 1 9.54719e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96214 | 0.96214 | 0.96214 | 0.0 | 63.77 Neigh | 0.38217 | 0.38217 | 0.38217 | 0.0 | 25.33 Comm | 0.053897 | 0.053897 | 0.053897 | 0.0 | 3.57 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.05 Other | | 0.1097 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59774 ave 59774 max 59774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59774 Ave neighs/atom = 515.293 Neighbor list builds = 204 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586147 -2223.1303 -2223.1303 -4104.0745 3731.6496 -4244.0921 -11799.781 -2223.1303 0 1586200 -2223.1753 -2223.1753 23.660553 -148.3243 3.535195 215.77076 -2223.1753 0 1586300 -2223.1769 -2223.1769 41.462947 124.63725 -46.034687 45.78628 -2223.1769 0 1586400 -2223.177 -2223.177 -11.317407 -5.0795122 -38.668741 9.7960328 -2223.177 0 1586500 -2223.177 -2223.177 -0.17419434 26.623773 -48.950649 21.804293 -2223.177 0 1586600 -2223.177 -2223.177 0.79758085 -2.9156098 -2.9355878 8.2439401 -2223.177 0 1586700 -2223.177 -2223.177 -3.7540829 -6.7054203 -5.414668 0.85783955 -2223.177 0 1586800 -2223.177 -2223.177 0.22433327 0.19223407 0.20399046 0.27677528 -2223.177 0 1586854 -2223.177 -2223.177 -0.10830056 -0.24467283 0.0071693082 -0.087398142 -2223.177 0 Loop time of 1.92612 on 1 procs for 707 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 = -2223.13031957 -2223.17702863 -2223.17702863 Force two-norm initial, final = 12.9055 0.000254441 Force max component initial, final = 11.1941 0.00023201 Final line search alpha, max atom move = 1 0.00023201 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2451 | 1.2451 | 1.2451 | 0.0 | 64.64 Neigh | 0.42802 | 0.42802 | 0.42802 | 0.0 | 22.22 Comm | 0.098592 | 0.098592 | 0.098592 | 0.0 | 5.12 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.04 Other | | 0.1533 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 341 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586854 -2223.7306 -2223.7306 -2868.5432 4103.6908 -4382.3724 -8326.9479 -2223.7306 0 1586900 -2223.7531 -2223.7531 797.85145 1191.2519 688.85857 513.4439 -2223.7531 0 1587000 -2223.7544 -2223.7544 -18.786759 5.0894725 -28.278039 -33.171709 -2223.7544 0 1587100 -2223.7545 -2223.7545 16.023351 18.262023 -11.936146 41.744176 -2223.7545 0 1587200 -2223.7545 -2223.7545 2.0491634 1.5155986 1.9472622 2.6846294 -2223.7545 0 1587300 -2223.7545 -2223.7545 2.2405831 2.7944024 4.5594933 -0.6321465 -2223.7545 0 1587400 -2223.7545 -2223.7545 1.263555 1.9653961 1.2577858 0.56748319 -2223.7545 0 1587500 -2223.7545 -2223.7545 0.31814789 0.37157769 0.70053144 -0.11766546 -2223.7545 0 1587600 -2223.7545 -2223.7545 0.35995868 -1.0946147 0.44991443 1.7245763 -2223.7545 0 1587700 -2223.7545 -2223.7545 -0.18469794 -0.25569933 0.19666592 -0.49506042 -2223.7545 0 1587800 -2223.7545 -2223.7545 -0.20839565 0.037724688 -0.39022092 -0.27269071 -2223.7545 0 1587900 -2223.7545 -2223.7545 0.043831886 0.37453932 0.21205423 -0.45509789 -2223.7545 0 1588000 -2223.7545 -2223.7545 -0.0004894068 0.003376653 -0.00098490855 -0.0038599649 -2223.7545 0 1588030 -2223.7545 -2223.7545 -0.00025235393 -0.0027277474 -0.0014428205 0.0034135061 -2223.7545 0 Loop time of 3.62998 on 1 procs for 1176 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 = -2223.7306325 -2223.7545254 -2223.7545254 Force two-norm initial, final = 10.057 8.77572e-06 Force max component initial, final = 7.89752 3.23764e-06 Final line search alpha, max atom move = 1 3.23764e-06 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6673 | 2.6673 | 2.6673 | 0.0 | 73.48 Neigh | 0.36672 | 0.36672 | 0.36672 | 0.0 | 10.10 Comm | 0.20532 | 0.20532 | 0.20532 | 0.0 | 5.66 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.04 Other | | 0.3891 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59846 ave 59846 max 59846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59846 Ave neighs/atom = 515.914 Neighbor list builds = 225 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 : 1588030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588030 -2223.8772 -2223.8772 -538.26654 4375.0932 -4129.7872 -1860.1056 -2223.8772 0 1588100 -2223.8805 -2223.8805 18.273023 61.975038 -23.784352 16.628384 -2223.8805 0 1588200 -2223.8806 -2223.8806 -7.2400807 39.088254 -17.363704 -43.444792 -2223.8806 0 1588300 -2223.8806 -2223.8806 -6.1919772 -1.2025349 -12.844581 -4.5288162 -2223.8806 0 1588400 -2223.8806 -2223.8806 0.0041306573 0.94843405 -0.12882935 -0.80721272 -2223.8806 0 1588500 -2223.8806 -2223.8806 0.183256 -0.52645396 -0.074569437 1.1507914 -2223.8806 0 1588600 -2223.8806 -2223.8806 0.059426621 -0.41070385 0.36368926 0.22529446 -2223.8806 0 1588700 -2223.8806 -2223.8806 0.0021588093 0.049537812 0.092756539 -0.13581792 -2223.8806 0 1588800 -2223.8806 -2223.8806 -0.007393498 -0.021089806 0.019982455 -0.021073143 -2223.8806 0 1588845 -2223.8806 -2223.8806 0.001391628 -0.0013052379 0.0030765559 0.0024035659 -2223.8806 0 Loop time of 2.09785 on 1 procs for 815 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 = -2223.87721792 -2223.88063664 -2223.88063664 Force two-norm initial, final = 6.03581 8.46338e-06 Force max component initial, final = 4.14876 2.91781e-06 Final line search alpha, max atom move = 1 2.91781e-06 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4344 | 1.4344 | 1.4344 | 0.0 | 68.37 Neigh | 0.36556 | 0.36556 | 0.36556 | 0.0 | 17.43 Comm | 0.079969 | 0.079969 | 0.079969 | 0.0 | 3.81 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.05 Other | | 0.2167 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 202 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588845 -2223.4146 -2223.4146 2460.4397 4258.1926 -3480.2674 6603.3939 -2223.4146 0 1588900 -2223.4294 -2223.4294 -67.860385 -202.84948 -6.2833367 5.5516585 -2223.4294 0 1589000 -2223.4301 -2223.4301 -6.0238394 -22.476125 4.7028823 -0.29827564 -2223.4301 0 1589100 -2223.4302 -2223.4302 3.723392 -21.735444 10.018689 22.886931 -2223.4302 0 1589200 -2223.4302 -2223.4302 -7.4110814 -6.5919891 -3.8702463 -11.771009 -2223.4302 0 1589300 -2223.4302 -2223.4302 0.45941794 0.71504305 -0.38290437 1.0461152 -2223.4302 0 1589400 -2223.4302 -2223.4302 0.084815041 -0.16474285 0.3464594 0.072728575 -2223.4302 0 1589500 -2223.4302 -2223.4302 0.010382049 0.036415333 -0.0145358 0.0092666127 -2223.4302 0 1589600 -2223.4302 -2223.4302 -5.0961856e-05 0.0010410431 -0.00056686723 -0.00062706139 -2223.4302 0 1589650 -2223.4302 -2223.4302 4.758485e-07 1.7691654e-06 -2.1124977e-07 -1.3037008e-07 -2223.4302 0 Loop time of 2.72033 on 1 procs for 805 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.41457532 -2223.43021035 -2223.43021035 Force two-norm initial, final = 8.42886 1.64913e-08 Force max component initial, final = 6.26159 3.79398e-09 Final line search alpha, max atom move = 1 3.79398e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9863 | 1.9863 | 1.9863 | 0.0 | 73.02 Neigh | 0.38575 | 0.38575 | 0.38575 | 0.0 | 14.18 Comm | 0.093255 | 0.093255 | 0.093255 | 0.0 | 3.43 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.04 Other | | 0.2538 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59814 ave 59814 max 59814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59814 Ave neighs/atom = 515.638 Neighbor list builds = 236 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589650 -2222.3477 -2222.3477 5662.0547 3724.4792 -2520.5057 15782.191 -2222.3477 0 1589700 -2222.4168 -2222.4168 132.09571 271.59989 -26.811709 151.49894 -2222.4168 0 1589800 -2222.4205 -2222.4205 82.866972 349.50954 15.070423 -115.97905 -2222.4205 0 1589900 -2222.4206 -2222.4206 10.558126 76.418915 115.16701 -159.91155 -2222.4206 0 1590000 -2222.4206 -2222.4206 -1.3566553 -3.8869876 3.2201441 -3.4031224 -2222.4206 0 1590100 -2222.4206 -2222.4206 0.30648562 0.33234112 0.28134793 0.30576781 -2222.4206 0 1590200 -2222.4206 -2222.4206 -0.13603953 0.52974433 0.015853957 -0.95371689 -2222.4206 0 1590300 -2222.4206 -2222.4206 0.070437743 -0.24239798 0.17867655 0.27503465 -2222.4206 0 1590368 -2222.4206 -2222.4206 -0.11360307 -0.1611489 -0.058419466 -0.12124085 -2222.4206 0 Loop time of 2.72119 on 1 procs for 718 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.3476678 -2222.4206252 -2222.4206252 Force two-norm initial, final = 16.2912 0.000201355 Force max component initial, final = 14.9673 0.000152872 Final line search alpha, max atom move = 1 0.000152872 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6969 | 1.6969 | 1.6969 | 0.0 | 62.36 Neigh | 0.62317 | 0.62317 | 0.62317 | 0.0 | 22.90 Comm | 0.12158 | 0.12158 | 0.12158 | 0.0 | 4.47 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.03 Other | | 0.2785 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 261 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 : 1590368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590368 -2220.8584 -2220.8584 8173.9918 2722.7177 -1518.3335 23317.591 -2220.8584 0 1590400 -2220.9985 -2220.9985 543.14308 1971.0527 -1546.5195 1204.896 -2220.9985 0 1590500 -2221.006 -2221.006 -36.941093 -28.811776 -51.728298 -30.283206 -2221.006 0 1590600 -2221.0062 -2221.0062 -15.58009 -9.3323575 -12.213653 -25.194259 -2221.0062 0 1590700 -2221.0062 -2221.0062 4.9946895 -9.8444756 -2.9294496 27.757994 -2221.0062 0 1590800 -2221.0062 -2221.0062 -0.24515781 -0.19359274 -0.24283851 -0.29904218 -2221.0062 0 1590836 -2221.0062 -2221.0062 0.14750839 1.0440601 -1.1008267 0.4992918 -2221.0062 0 Loop time of 1.9107 on 1 procs for 468 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 = -2220.85838892 -2221.00621621 -2221.00621621 Force two-norm initial, final = 23.3838 0.00153311 Force max component initial, final = 22.1203 0.0010448 Final line search alpha, max atom move = 1 0.0010448 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1896 | 1.1896 | 1.1896 | 0.0 | 62.26 Neigh | 0.45814 | 0.45814 | 0.45814 | 0.0 | 23.98 Comm | 0.10216 | 0.10216 | 0.10216 | 0.0 | 5.35 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.03 Other | | 0.1602 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59819 ave 59819 max 59819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59819 Ave neighs/atom = 515.681 Neighbor list builds = 218 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590836 -2219.1907 -2219.1907 9490.1591 1479.392 -778.39751 27769.483 -2219.1907 0 1590900 -2219.3871 -2219.3871 -226.73096 -390.17006 -636.88386 346.86105 -2219.3871 0 1591000 -2219.3909 -2219.3909 1.4175383 41.249139 15.075414 -52.071937 -2219.3909 0 1591100 -2219.3909 -2219.3909 -99.406006 -80.095274 -122.32214 -95.800602 -2219.3909 0 1591200 -2219.3909 -2219.3909 -5.3522634 -0.48173593 -5.2074978 -10.367557 -2219.3909 0 1591300 -2219.3909 -2219.3909 -0.067266146 -0.22699386 0.040484725 -0.015289298 -2219.3909 0 1591400 -2219.3909 -2219.3909 0.015402273 -0.006253905 -0.019483891 0.071944616 -2219.3909 0 1591498 -2219.3909 -2219.3909 -0.010632063 -0.020619521 -0.0014248249 -0.0098518441 -2219.3909 0 Loop time of 1.52975 on 1 procs for 662 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 = -2219.19070623 -2219.39094644 -2219.39094644 Force two-norm initial, final = 27.6481 2.21851e-05 Force max component initial, final = 26.3554 1.9582e-05 Final line search alpha, max atom move = 1 1.9582e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98479 | 0.98479 | 0.98479 | 0.0 | 64.38 Neigh | 0.32714 | 0.32714 | 0.32714 | 0.0 | 21.38 Comm | 0.057794 | 0.057794 | 0.057794 | 0.0 | 3.78 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.06 Other | | 0.159 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 Neighbor list builds = 246 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591498 -2217.5337 -2217.5337 9780.979 399.86524 -256.65724 29199.729 -2217.5337 0 1591500 -2217.5492 -2217.5492 992.96124 3992.0731 4254.6276 -5267.817 -2217.5492 0 1591600 -2217.7474 -2217.7474 -9.6000365 441.58293 -2.9665759 -467.41646 -2217.7474 0 1591700 -2217.7486 -2217.7486 -122.14892 -8.5532652 -86.709421 -271.18409 -2217.7486 0 1591800 -2217.7487 -2217.7487 -18.370809 -7.3665761 -47.70778 -0.038069059 -2217.7487 0 1591900 -2217.7488 -2217.7488 -6.0858255 1.0173958 -9.6543812 -9.6204909 -2217.7488 0 1592000 -2217.7488 -2217.7488 0.13799552 0.36106328 0.38844783 -0.33552455 -2217.7488 0 1592100 -2217.7488 -2217.7488 0.059497654 0.051583371 0.070348665 0.056560928 -2217.7488 0 1592200 -2217.7488 -2217.7488 -2.9133607e-05 -0.00017600195 -0.00073630742 0.00082490854 -2217.7488 0 1592300 -2217.7488 -2217.7488 2.3727075e-08 -8.516873e-08 2.2367323e-07 -6.7323271e-08 -2217.7488 0 1592326 -2217.7488 -2217.7488 5.4651262e-08 -5.9732918e-08 2.0573433e-07 1.7952374e-08 -2217.7488 0 Loop time of 3.17583 on 1 procs for 828 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 = -2217.53370646 -2217.7487621 -2217.7487621 Force two-norm initial, final = 29.0074 3.23717e-10 Force max component initial, final = 27.7274 1.95462e-10 Final line search alpha, max atom move = 1 1.95462e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3055 | 2.3055 | 2.3055 | 0.0 | 72.60 Neigh | 0.40588 | 0.40588 | 0.40588 | 0.0 | 12.78 Comm | 0.16566 | 0.16566 | 0.16566 | 0.0 | 5.22 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.03 Other | | 0.2975 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59764 ave 59764 max 59764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59764 Ave neighs/atom = 515.207 Neighbor list builds = 233 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 : 1592326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592326 -2215.9945 -2215.9945 9358.8441 -446.26868 105.1966 28417.604 -2215.9945 0 1592400 -2216.1868 -2216.1868 184.02981 10.386357 56.461416 485.24165 -2216.1868 0 1592500 -2216.1947 -2216.1947 56.520883 -5.8669027 117.70115 57.728406 -2216.1947 0 1592600 -2216.1947 -2216.1947 -6.317958 -13.270138 -12.24647 6.5627343 -2216.1947 0 1592700 -2216.1947 -2216.1947 -4.2365052 -6.5879575 -4.6508631 -1.4706951 -2216.1947 0 1592800 -2216.1947 -2216.1947 -1.9729259 -2.8371988 -10.690088 7.6085089 -2216.1947 0 1592900 -2216.1947 -2216.1947 0.0021359815 -0.015389389 0.037401519 -0.015604185 -2216.1947 0 1593000 -2216.1947 -2216.1947 0.00075902551 -0.010370126 0.01426677 -0.001619567 -2216.1947 0 1593058 -2216.1947 -2216.1947 -2.7615348e-05 -0.00028150607 -7.5742214e-05 0.00027440224 -2216.1947 0 Loop time of 1.75244 on 1 procs for 732 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 = -2215.99451608 -2216.19474828 -2216.19474828 Force two-norm initial, final = 28.2078 4.68241e-07 Force max component initial, final = 27 2.67643e-07 Final line search alpha, max atom move = 1 2.67643e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1485 | 1.1485 | 1.1485 | 0.0 | 65.53 Neigh | 0.39105 | 0.39105 | 0.39105 | 0.0 | 22.31 Comm | 0.053572 | 0.053572 | 0.053572 | 0.0 | 3.06 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.04 Other | | 0.1584 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 Neighbor list builds = 211 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593058 -2214.6219 -2214.6219 8590.4304 -832.768 291.41707 26312.642 -2214.6219 0 1593100 -2214.7852 -2214.7852 537.50287 -152.42779 955.5854 809.35101 -2214.7852 0 1593200 -2214.7916 -2214.7916 -21.11223 114.97952 15.229382 -193.54559 -2214.7916 0 1593300 -2214.7919 -2214.7919 5.0055888 21.99032 -17.400249 10.426695 -2214.7919 0 1593400 -2214.7919 -2214.7919 11.636154 -1.9285868 8.5273321 28.309717 -2214.7919 0 1593500 -2214.7919 -2214.7919 -0.12411885 -0.15315868 -0.16222521 -0.056972671 -2214.7919 0 1593600 -2214.7919 -2214.7919 0.0082844787 -0.030789225 -0.00220768 0.057850342 -2214.7919 0 1593700 -2214.7919 -2214.7919 -0.00011104765 -6.4603318e-05 -0.00030376904 3.5229413e-05 -2214.7919 0 1593704 -2214.7919 -2214.7919 0.00016349025 0.0002049613 -7.175462e-05 0.00035726407 -2214.7919 0 Loop time of 1.84548 on 1 procs for 646 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 = -2214.62186777 -2214.79188149 -2214.79188149 Force two-norm initial, final = 26.1048 4.02886e-07 Force max component initial, final = 25.0141 3.39625e-07 Final line search alpha, max atom move = 1 3.39625e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2683 | 1.2683 | 1.2683 | 0.0 | 68.73 Neigh | 0.33411 | 0.33411 | 0.33411 | 0.0 | 18.10 Comm | 0.086889 | 0.086889 | 0.086889 | 0.0 | 4.71 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.04 Other | | 0.1552 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59704 ave 59704 max 59704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59704 Ave neighs/atom = 514.69 Neighbor list builds = 205 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 : 1593704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593704 -2213.4343 -2213.4343 7489.5482 -1198.6264 345.21342 23322.058 -2213.4343 0 1593800 -2213.5671 -2213.5671 1250.6995 1212.1115 1350.0393 1189.9478 -2213.5671 0 1593900 -2213.5679 -2213.5679 39.517182 71.091065 -69.00231 116.46279 -2213.5679 0 1594000 -2213.5679 -2213.5679 -13.102579 -2.1740345 -7.8922901 -29.241412 -2213.5679 0 1594100 -2213.5679 -2213.5679 0.42713722 -0.11579662 0.9733014 0.42390689 -2213.5679 0 1594200 -2213.5679 -2213.5679 -0.20213366 -0.24439759 -0.23362697 -0.12837642 -2213.5679 0 1594300 -2213.5679 -2213.5679 -0.41145898 -0.46205314 -0.44785254 -0.32447126 -2213.5679 0 1594400 -2213.5679 -2213.5679 -0.14332675 0.29155886 -0.38400575 -0.33753335 -2213.5679 0 1594500 -2213.5679 -2213.5679 -0.053032964 -0.042006506 0.025994828 -0.14308722 -2213.5679 0 1594600 -2213.5679 -2213.5679 -0.10561567 -0.075412611 -0.20480934 -0.036625059 -2213.5679 0 1594700 -2213.5679 -2213.5679 -0.013115885 0.065675399 -0.033750046 -0.071273008 -2213.5679 0 1594800 -2213.5679 -2213.5679 -0.00073336759 0.0037223896 0.0020726341 -0.0079951264 -2213.5679 0 1594900 -2213.5679 -2213.5679 2.812751e-07 7.4713505e-07 4.9378018e-07 -3.9708995e-07 -2213.5679 0 Loop time of 4.05938 on 1 procs for 1196 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 = -2213.43433066 -2213.56788325 -2213.56788325 Force two-norm initial, final = 23.1428 2.18435e-09 Force max component initial, final = 22.1831 7.11044e-10 Final line search alpha, max atom move = 1 7.11044e-10 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0366 | 3.0366 | 3.0366 | 0.0 | 74.80 Neigh | 0.39228 | 0.39228 | 0.39228 | 0.0 | 9.66 Comm | 0.17602 | 0.17602 | 0.17602 | 0.0 | 4.34 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0013323 | 0.0013323 | 0.0013323 | 0.0 | 0.03 Other | | 0.4529 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 201 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594900 -2212.4327 -2212.4327 6328.8556 -1260.6365 308.48543 19938.718 -2212.4327 0 1595000 -2212.5303 -2212.5303 327.04277 267.62767 173.81117 539.68946 -2212.5303 0 1595100 -2212.5314 -2212.5314 -13.130888 11.842027 -23.931259 -27.303431 -2212.5314 0 1595200 -2212.5314 -2212.5314 -0.95315187 -0.0041282895 7.6781084 -10.533436 -2212.5314 0 1595300 -2212.5314 -2212.5314 -1.7028728 0.80995435 -0.78635282 -5.1322199 -2212.5314 0 1595400 -2212.5314 -2212.5314 -1.0312673 1.339063 -4.6593145 0.2264497 -2212.5314 0 1595500 -2212.5314 -2212.5314 -0.052762719 -0.044171786 -0.03174348 -0.082372891 -2212.5314 0 1595560 -2212.5314 -2212.5314 0.10553309 0.068281006 0.039144138 0.20917413 -2212.5314 0 Loop time of 2.5785 on 1 procs for 660 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.43265485 -2212.5313761 -2212.5313761 Force two-norm initial, final = 19.7926 0.000213631 Force max component initial, final = 18.9743 0.000199055 Final line search alpha, max atom move = 1 0.000199055 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7833 | 1.7833 | 1.7833 | 0.0 | 69.16 Neigh | 0.48956 | 0.48956 | 0.48956 | 0.0 | 18.99 Comm | 0.0839 | 0.0839 | 0.0839 | 0.0 | 3.25 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.03 Other | | 0.2208 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 Neighbor list builds = 262 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595560 -2211.6105 -2211.6105 5127.8818 -1319.5599 277.63839 16425.567 -2211.6105 0 1595600 -2211.6752 -2211.6752 -637.49565 -415.44547 259.15895 -1756.2004 -2211.6752 0 1595700 -2211.6785 -2211.6785 -39.6796 -107.56322 -15.247067 3.7714905 -2211.6785 0 1595800 -2211.6786 -2211.6786 -20.442319 -4.8446213 -29.612067 -26.870268 -2211.6786 0 1595900 -2211.6786 -2211.6786 8.4091814 11.137589 4.855997 9.2339586 -2211.6786 0 1595971 -2211.6786 -2211.6786 0.33341065 0.73029753 0.52677501 -0.25684058 -2211.6786 0 Loop time of 1.42878 on 1 procs for 411 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 = -2211.61047383 -2211.67860154 -2211.67860154 Force two-norm initial, final = 16.3242 0.000929867 Force max component initial, final = 15.6377 0.000695548 Final line search alpha, max atom move = 1 0.000695548 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91863 | 0.91863 | 0.91863 | 0.0 | 64.29 Neigh | 0.30643 | 0.30643 | 0.30643 | 0.0 | 21.45 Comm | 0.10659 | 0.10659 | 0.10659 | 0.0 | 7.46 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.03 Other | | 0.09653 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 176 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595971 -2210.9594 -2210.9594 4060.4386 -1129.0299 229.61164 13080.734 -2210.9594 0 1596000 -2210.9993 -2210.9993 -1687.3948 -1178.3264 -1473.8278 -2410.0301 -2210.9993 0 1596100 -2211.003 -2211.003 -8.6328378 0.28252527 -2.3894597 -23.791579 -2211.003 0 1596200 -2211.003 -2211.003 -2.632181 -0.63423825 -5.5266687 -1.7356361 -2211.003 0 1596300 -2211.003 -2211.003 -3.0746634 -3.0984162 -3.3859578 -2.7396162 -2211.003 0 1596400 -2211.003 -2211.003 1.2055728 0.42701628 1.339806 1.8498962 -2211.003 0 1596500 -2211.003 -2211.003 -0.36044081 -0.13233199 -1.1426784 0.19368792 -2211.003 0 1596600 -2211.003 -2211.003 0.09472811 0.091543153 0.075898683 0.11674249 -2211.003 0 1596700 -2211.003 -2211.003 0.096054504 0.1085791 0.076647733 0.10293668 -2211.003 0 1596795 -2211.003 -2211.003 -7.0158382e-06 -0.00012889597 -3.2382878e-05 0.00014023134 -2211.003 0 Loop time of 3.18013 on 1 procs for 824 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.95936883 -2211.003034 -2211.003034 Force two-norm initial, final = 13.0011 2.01257e-07 Force max component initial, final = 12.4578 1.33553e-07 Final line search alpha, max atom move = 1 1.33553e-07 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1745 | 2.1745 | 2.1745 | 0.0 | 68.38 Neigh | 0.64024 | 0.64024 | 0.64024 | 0.0 | 20.13 Comm | 0.091217 | 0.091217 | 0.091217 | 0.0 | 2.87 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.03 Other | | 0.273 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59633 ave 59633 max 59633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59633 Ave neighs/atom = 514.078 Neighbor list builds = 265 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596795 -2210.4725 -2210.4725 2992.3978 -929.22841 167.75379 9738.6679 -2210.4725 0 1596800 -2210.4875 -2210.4875 -6419.9175 -6056.1947 -5292.9904 -7910.5674 -2210.4875 0 1596900 -2210.4971 -2210.4971 56.550627 61.455835 93.248785 14.947261 -2210.4971 0 1597000 -2210.4972 -2210.4972 -3.9969572 -6.2345813 -6.5176774 0.76138721 -2210.4972 0 1597100 -2210.4972 -2210.4972 -19.274331 -30.149455 0.72921282 -28.40275 -2210.4972 0 1597200 -2210.4972 -2210.4972 -0.14002052 -0.12169382 -0.04017659 -0.25819116 -2210.4972 0 1597300 -2210.4972 -2210.4972 -0.047642658 0.027988711 -0.19628359 0.025366904 -2210.4972 0 1597400 -2210.4972 -2210.4972 -0.002926933 -0.0067073908 0.023217747 -0.025291156 -2210.4972 0 1597500 -2210.4972 -2210.4972 0.00044458093 -0.00033751135 0.0027317372 -0.0010604831 -2210.4972 0 1597600 -2210.4972 -2210.4972 -0.000187559 -0.00019051709 -0.00017519845 -0.00019696147 -2210.4972 0 1597700 -2210.4972 -2210.4972 -4.6266719e-08 1.6588574e-07 -1.7803999e-07 -1.2664591e-07 -2210.4972 0 1597710 -2210.4972 -2210.4972 -1.613409e-07 -3.3242524e-07 7.011337e-08 -2.2171083e-07 -2210.4972 0 Loop time of 3.24165 on 1 procs for 915 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.4724521 -2210.49721681 -2210.49721681 Force two-norm initial, final = 9.6886 5.14313e-10 Force max component initial, final = 9.27761 3.16763e-10 Final line search alpha, max atom move = 1 3.16763e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3067 | 2.3067 | 2.3067 | 0.0 | 71.16 Neigh | 0.53625 | 0.53625 | 0.53625 | 0.0 | 16.54 Comm | 0.10229 | 0.10229 | 0.10229 | 0.0 | 3.16 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.03 Other | | 0.2951 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 190 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597710 -2210.1434 -2210.1434 2038.481 -651.4802 157.84528 6609.078 -2210.1434 0 1597800 -2210.1548 -2210.1548 29.088364 108.47978 9.2103471 -30.425033 -2210.1548 0 1597900 -2210.155 -2210.155 27.45745 11.194357 55.355511 15.822483 -2210.155 0 1598000 -2210.155 -2210.155 -2.2323066 -6.7674291 -4.3580784 4.4285876 -2210.155 0 1598100 -2210.155 -2210.155 0.53886575 -0.51089678 0.9657154 1.1617786 -2210.155 0 1598200 -2210.155 -2210.155 0.017861734 0.050349825 -0.030565725 0.033801104 -2210.155 0 1598300 -2210.155 -2210.155 0.0039323099 0.0013699252 -0.0024942816 0.012921286 -2210.155 0 1598319 -2210.155 -2210.155 -0.004651028 -0.0033726532 -0.00021812403 -0.010362307 -2210.155 0 Loop time of 1.62784 on 1 procs for 609 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 = -2210.14338175 -2210.15497306 -2210.15497306 Force two-norm initial, final = 6.57608 1.04831e-05 Force max component initial, final = 6.29758 9.87393e-06 Final line search alpha, max atom move = 1 9.87393e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1053 | 1.1053 | 1.1053 | 0.0 | 67.90 Neigh | 0.29296 | 0.29296 | 0.29296 | 0.0 | 18.00 Comm | 0.057675 | 0.057675 | 0.057675 | 0.0 | 3.54 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.05 Other | | 0.171 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 172 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598319 -2209.9681 -2209.9681 1126.0036 -257.04121 96.869564 3538.1824 -2209.9681 0 1598400 -2209.9715 -2209.9715 22.010852 3.7836611 -18.827751 81.076645 -2209.9715 0 1598500 -2209.9716 -2209.9716 -5.3084109 -47.918177 32.186919 -0.19397454 -2209.9716 0 1598600 -2209.9716 -2209.9716 -14.683315 -18.327019 -15.050709 -10.672217 -2209.9716 0 1598700 -2209.9716 -2209.9716 0.084451737 0.082907703 -0.079907044 0.25035455 -2209.9716 0 1598745 -2209.9716 -2209.9716 -0.08688221 -0.053841752 -0.14986401 -0.056940871 -2209.9716 0 Loop time of 0.987198 on 1 procs for 426 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 = -2209.96807913 -2209.97157555 -2209.97157555 Force two-norm initial, final = 3.51772 0.000175876 Force max component initial, final = 3.37194 0.000142834 Final line search alpha, max atom move = 1 0.000142834 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6518 | 0.6518 | 0.6518 | 0.0 | 66.03 Neigh | 0.20162 | 0.20162 | 0.20162 | 0.0 | 20.42 Comm | 0.038059 | 0.038059 | 0.038059 | 0.0 | 3.86 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.05 Other | | 0.09513 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598745 -2209.9441 -2209.9441 162.58959 -17.748395 -4.871955 510.3891 -2209.9441 0 1598800 -2209.9443 -2209.9443 28.53461 -49.863041 192.46439 -56.99752 -2209.9443 0 1598900 -2209.9443 -2209.9443 2.5927136 10.251149 4.0039724 -6.4769801 -2209.9443 0 1599000 -2209.9443 -2209.9443 -2.0627105 -2.8960333 -3.9973105 0.70521226 -2209.9443 0 1599100 -2209.9443 -2209.9443 -1.6504712 -2.0394098 -1.164133 -1.7478707 -2209.9443 0 1599195 -2209.9443 -2209.9443 -0.2076405 -0.11098719 -0.96179482 0.44986051 -2209.9443 0 Loop time of 0.915428 on 1 procs for 450 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 = -2209.94407007 -2209.94432108 -2209.94432108 Force two-norm initial, final = 0.551784 0.00113002 Force max component initial, final = 0.486449 0.000916693 Final line search alpha, max atom move = 1 0.000916693 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6457 | 0.6457 | 0.6457 | 0.0 | 70.54 Neigh | 0.15012 | 0.15012 | 0.15012 | 0.0 | 16.40 Comm | 0.035309 | 0.035309 | 0.035309 | 0.0 | 3.86 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.06 Other | | 0.08364 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599195 -2210.071 -2210.071 -690.15231 265.45674 -10.656594 -2325.2571 -2210.071 0 1599200 -2210.0721 -2210.0721 -834.56975 -293.87352 -333.85847 -1875.9773 -2210.0721 0 1599300 -2210.0727 -2210.0727 -16.487636 -10.493335 -10.830725 -28.138849 -2210.0727 0 1599400 -2210.0727 -2210.0727 7.0981408 -59.45353 79.037382 1.7105707 -2210.0727 0 1599500 -2210.0727 -2210.0727 -4.4029231 -3.1864735 -3.3132005 -6.7090952 -2210.0727 0 1599600 -2210.0727 -2210.0727 0.51306591 0.43437581 -2.5001202 3.6049421 -2210.0727 0 1599700 -2210.0727 -2210.0727 0.20428388 -0.50074906 0.26283479 0.8507659 -2210.0727 0 1599800 -2210.0727 -2210.0727 -0.017562765 -0.065861754 -0.037976207 0.051149666 -2210.0727 0 1599900 -2210.0727 -2210.0727 0.00015861404 -0.0012004657 0.0015845996 9.1708291e-05 -2210.0727 0 1600000 -2210.0727 -2210.0727 1.0008869e-06 -3.7794663e-05 6.8397887e-06 3.3957535e-05 -2210.0727 0 1600100 -2210.0727 -2210.0727 2.4061462e-07 4.2095845e-07 9.6215609e-08 2.0466979e-07 -2210.0727 0 1600125 -2210.0727 -2210.0727 1.1360128e-07 5.3189754e-07 -8.6714582e-08 -1.0437913e-07 -2210.0727 0 Loop time of 2.01503 on 1 procs for 930 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 = -2210.07100796 -2210.07273135 -2210.07273135 Force two-norm initial, final = 2.32795 5.265e-10 Force max component initial, final = 2.21622 5.06925e-10 Final line search alpha, max atom move = 1 5.06925e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5005 | 1.5005 | 1.5005 | 0.0 | 74.46 Neigh | 0.22828 | 0.22828 | 0.22828 | 0.0 | 11.33 Comm | 0.084997 | 0.084997 | 0.084997 | 0.0 | 4.22 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.02 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.06 Other | | 0.1997 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 184 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600125 -2210.3503 -2210.3503 -1609.2499 508.98241 -127.75687 -5208.9754 -2210.3503 0 1600200 -2210.3579 -2210.3579 -43.301878 -50.557322 -56.779735 -22.568577 -2210.3579 0 1600300 -2210.3581 -2210.3581 -3.18015 -6.9509944 -1.6101413 -0.97931425 -2210.3581 0 1600400 -2210.3581 -2210.3581 -11.218851 2.8307825 -9.8662135 -26.621122 -2210.3581 0 1600500 -2210.3581 -2210.3581 0.41816991 0.72153736 -0.12090633 0.65387871 -2210.3581 0 1600600 -2210.3581 -2210.3581 -0.13089005 -0.77503437 0.31399884 0.068365371 -2210.3581 0 1600700 -2210.3581 -2210.3581 0.0075392689 -0.041846188 0.14773384 -0.083269848 -2210.3581 0 1600800 -2210.3581 -2210.3581 0.0042800666 0.0064634223 -0.0035501552 0.0099269328 -2210.3581 0 1600900 -2210.3581 -2210.3581 -3.4744818e-07 -2.4023803e-07 -4.7288989e-07 -3.2921663e-07 -2210.3581 0 1601000 -2210.3581 -2210.3581 -7.5932203e-08 -8.7996524e-08 -1.7700693e-08 -1.2209939e-07 -2210.3581 0 1601053 -2210.3581 -2210.3581 -3.099632e-08 -3.3361538e-08 -3.4070847e-08 -2.5556573e-08 -2210.3581 0 Loop time of 1.97767 on 1 procs for 928 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 = -2210.350276 -2210.35808222 -2210.35808222 Force two-norm initial, final = 5.18333 6.00495e-11 Force max component initial, final = 4.96444 3.24676e-11 Final line search alpha, max atom move = 1 3.24676e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4176 | 1.4176 | 1.4176 | 0.0 | 71.68 Neigh | 0.29325 | 0.29325 | 0.29325 | 0.0 | 14.83 Comm | 0.072241 | 0.072241 | 0.072241 | 0.0 | 3.65 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.06 Other | | 0.1931 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 207 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 : 1601053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601053 -2210.7859 -2210.7859 -2481.2865 694.89161 -147.64854 -7991.1027 -2210.7859 0 1601100 -2210.8036 -2210.8036 1.2422419 56.302702 25.964464 -78.54044 -2210.8036 0 1601200 -2210.8044 -2210.8044 106.09491 204.7326 -11.449402 125.00152 -2210.8044 0 1601300 -2210.8044 -2210.8044 6.7013287 8.9720661 6.744544 4.3873759 -2210.8044 0 1601400 -2210.8044 -2210.8044 0.45434527 -0.23006179 0.0029743684 1.5901232 -2210.8044 0 1601500 -2210.8044 -2210.8044 0.37447052 -0.20174433 0.45994932 0.86520657 -2210.8044 0 1601600 -2210.8044 -2210.8044 -0.01056093 0.024348666 -0.04832426 -0.0077071964 -2210.8044 0 1601627 -2210.8044 -2210.8044 0.10371483 0.049778892 0.064155559 0.19721004 -2210.8044 0 Loop time of 1.47643 on 1 procs for 574 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 = -2210.78593785 -2210.80442707 -2210.80442707 Force two-norm initial, final = 7.94042 0.000243723 Force max component initial, final = 7.61498 0.000187927 Final line search alpha, max atom move = 1 0.000187927 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91064 | 0.91064 | 0.91064 | 0.0 | 61.68 Neigh | 0.30339 | 0.30339 | 0.30339 | 0.0 | 20.55 Comm | 0.11137 | 0.11137 | 0.11137 | 0.0 | 7.54 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.05 Other | | 0.1501 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 198 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601627 -2211.3839 -2211.3839 -3330.2991 889.00988 -188.34301 -10691.564 -2211.3839 0 1601700 -2211.4171 -2211.4171 521.92468 517.04335 783.99192 264.73878 -2211.4171 0 1601800 -2211.4177 -2211.4177 29.584469 47.407385 -76.58637 117.93239 -2211.4177 0 1601900 -2211.4178 -2211.4178 -6.0698482 -17.764716 -4.8499859 4.4051571 -2211.4178 0 1602000 -2211.4178 -2211.4178 -3.1162877 -14.572956 -3.4792554 8.7033488 -2211.4178 0 1602100 -2211.4178 -2211.4178 -0.53825562 -3.3367943 0.040033687 1.6819937 -2211.4178 0 1602200 -2211.4178 -2211.4178 1.1727564 1.3665366 -0.088873861 2.2406066 -2211.4178 0 1602300 -2211.4178 -2211.4178 -0.34188692 -1.2232531 -0.56472012 0.76231247 -2211.4178 0 1602400 -2211.4178 -2211.4178 -0.40070973 -0.65452518 -0.14379409 -0.40380991 -2211.4178 0 1602500 -2211.4178 -2211.4178 7.3428973e-05 0.00024237723 0.00029192564 -0.00031401595 -2211.4178 0 1602537 -2211.4178 -2211.4178 -0.000207073 -6.1448081e-05 -0.00022538713 -0.0003343838 -2211.4178 0 Loop time of 2.23687 on 1 procs for 910 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 = -2211.38391161 -2211.41776041 -2211.41776041 Force two-norm initial, final = 10.6222 4.25973e-07 Force max component initial, final = 10.1863 3.1858e-07 Final line search alpha, max atom move = 1 3.1858e-07 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5971 | 1.5971 | 1.5971 | 0.0 | 71.40 Neigh | 0.36835 | 0.36835 | 0.36835 | 0.0 | 16.47 Comm | 0.072443 | 0.072443 | 0.072443 | 0.0 | 3.24 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.05 Other | | 0.1977 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 244 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 : 1602537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602537 -2212.1516 -2212.1516 -4196.8833 1011.0935 -232.89587 -13368.847 -2212.1516 0 1602600 -2212.2034 -2212.2034 142.2971 301.21031 -419.51135 545.19234 -2212.2034 0 1602700 -2212.2053 -2212.2053 119.24597 203.24108 122.85456 31.64225 -2212.2053 0 1602800 -2212.2053 -2212.2053 4.9794234 2.0298557 8.8978693 4.0105453 -2212.2053 0 1602900 -2212.2053 -2212.2053 0.6873212 2.5001139 0.43627508 -0.87442537 -2212.2053 0 1603000 -2212.2053 -2212.2053 -0.023043409 0.028125319 -0.15957993 0.062324385 -2212.2053 0 1603100 -2212.2053 -2212.2053 0.00036390188 -0.00041903546 0.0011593703 0.00035137082 -2212.2053 0 1603200 -2212.2053 -2212.2053 5.2734223e-07 -1.6452064e-06 1.5304143e-06 1.6968188e-06 -2212.2053 0 1603300 -2212.2053 -2212.2053 9.7909349e-07 4.0248228e-07 9.9972117e-07 1.535077e-06 -2212.2053 0 Loop time of 2.6614 on 1 procs for 763 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 = -2212.15160569 -2212.20533104 -2212.20533104 Force two-norm initial, final = 13.2759 1.8214e-09 Force max component initial, final = 12.7336 1.46214e-09 Final line search alpha, max atom move = 1 1.46214e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9862 | 1.9862 | 1.9862 | 0.0 | 74.63 Neigh | 0.33091 | 0.33091 | 0.33091 | 0.0 | 12.43 Comm | 0.11703 | 0.11703 | 0.11703 | 0.0 | 4.40 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.03 Other | | 0.2262 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 226 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603300 -2213.096 -2213.096 -5027.4391 1062.9119 -202.59736 -15942.632 -2213.096 0 1603400 -2213.1737 -2213.1737 68.977126 741.10371 -547.78748 13.615144 -2213.1737 0 1603500 -2213.1742 -2213.1742 -39.61596 -42.412852 -46.083853 -30.351174 -2213.1742 0 1603600 -2213.1742 -2213.1742 -8.7682488 1.5255964 -8.4033003 -19.427042 -2213.1742 0 1603700 -2213.1742 -2213.1742 -2.7244175 -11.665725 4.2581283 -0.76565571 -2213.1742 0 1603800 -2213.1742 -2213.1742 -2.4076002 -1.855276 -3.6441746 -1.7233501 -2213.1742 0 1603900 -2213.1742 -2213.1742 -0.024066522 -0.013784606 -0.044269322 -0.014145637 -2213.1742 0 1603934 -2213.1742 -2213.1742 0.0011615672 -0.00031179757 0.0029192495 0.00087724966 -2213.1742 0 Loop time of 2.02225 on 1 procs for 634 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 = -2213.09596173 -2213.17420651 -2213.17420651 Force two-norm initial, final = 15.8257 3.80439e-06 Force max component initial, final = 15.18 2.77861e-06 Final line search alpha, max atom move = 1 2.77861e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4842 | 1.4842 | 1.4842 | 0.0 | 73.39 Neigh | 0.30593 | 0.30593 | 0.30593 | 0.0 | 15.13 Comm | 0.083042 | 0.083042 | 0.083042 | 0.0 | 4.11 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.04 Other | | 0.1482 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 228 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603934 -2214.2226 -2214.2226 -5894.0198 984.22357 -261.19959 -18405.083 -2214.2226 0 1604000 -2214.3251 -2214.3251 249.61066 1325.812 193.73442 -770.71442 -2214.3251 0 1604100 -2214.329 -2214.329 -10.300459 26.818612 -79.777538 22.057548 -2214.329 0 1604200 -2214.329 -2214.329 -11.460814 -6.3904868 -9.8249453 -18.167009 -2214.329 0 1604300 -2214.329 -2214.329 -0.21804184 -2.735532 0.71313297 1.3682735 -2214.329 0 1604400 -2214.329 -2214.329 0.094095838 -0.30471206 -0.33163041 0.91862998 -2214.329 0 1604500 -2214.329 -2214.329 0.4851434 0.3810451 0.5145092 0.55987591 -2214.329 0 1604557 -2214.329 -2214.329 0.1306771 0.13861109 0.2113461 0.042074119 -2214.329 0 Loop time of 2.07327 on 1 procs for 623 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.2226157 -2214.32901606 -2214.32901606 Force two-norm initial, final = 18.262 0.000308333 Force max component initial, final = 17.5176 0.000201072 Final line search alpha, max atom move = 1 0.000201072 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4947 | 1.4947 | 1.4947 | 0.0 | 72.09 Neigh | 0.34339 | 0.34339 | 0.34339 | 0.0 | 16.56 Comm | 0.074211 | 0.074211 | 0.074211 | 0.0 | 3.58 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.03 Other | | 0.1601 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 176 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604557 -2215.5303 -2215.5303 -6752.9365 755.47747 -320.13327 -20694.154 -2215.5303 0 1604600 -2215.6599 -2215.6599 127.61995 1308.3147 -1134.301 208.84617 -2215.6599 0 1604700 -2215.6668 -2215.6668 -110.89432 -187.41448 -153.11979 7.851317 -2215.6668 0 1604800 -2215.667 -2215.667 200.39021 180.59885 326.78203 93.789748 -2215.667 0 1604900 -2215.667 -2215.667 4.5774378 23.318289 54.219778 -63.805753 -2215.667 0 1605000 -2215.667 -2215.667 13.775277 14.168274 7.7409976 19.41656 -2215.667 0 1605100 -2215.667 -2215.667 1.6367855 2.786475 0.2568272 1.8670542 -2215.667 0 1605188 -2215.667 -2215.667 0.019633127 0.44676484 0.042047534 -0.429913 -2215.667 0 Loop time of 2.3458 on 1 procs for 631 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 = -2215.53032831 -2215.66698524 -2215.66698524 Force two-norm initial, final = 20.5211 0.000595491 Force max component initial, final = 19.6872 0.000424769 Final line search alpha, max atom move = 1 0.000424769 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6326 | 1.6326 | 1.6326 | 0.0 | 69.60 Neigh | 0.44933 | 0.44933 | 0.44933 | 0.0 | 19.15 Comm | 0.053898 | 0.053898 | 0.053898 | 0.0 | 2.30 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.03 Other | | 0.2091 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 280 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605188 -2217.0044 -2217.0044 -7427.3291 447.97509 -192.31317 -22537.649 -2217.0044 0 1605200 -2217.1352 -2217.1352 1174.2627 398.40364 1855.6816 1268.7029 -2217.1352 0 1605300 -2217.1677 -2217.1677 -105.31651 -133.18396 30.589614 -213.35517 -2217.1677 0 1605400 -2217.169 -2217.169 -30.748804 33.294709 -19.72089 -105.82023 -2217.169 0 1605500 -2217.1691 -2217.1691 -4.7065699 -0.98152847 -3.8294917 -9.3086895 -2217.1691 0 1605600 -2217.1691 -2217.1691 6.1933981 12.32565 0.12213015 6.1324146 -2217.1691 0 1605700 -2217.1691 -2217.1691 0.37723994 1.1746092 -3.4325511 3.3896617 -2217.1691 0 1605800 -2217.1691 -2217.1691 -0.53661356 -0.58117768 -0.87379466 -0.15486835 -2217.1691 0 1605823 -2217.1691 -2217.1691 0.218664 0.09457761 0.26481303 0.29660136 -2217.1691 0 Loop time of 2.45995 on 1 procs for 635 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 = -2217.00444756 -2217.16907907 -2217.16907907 Force two-norm initial, final = 22.3415 0.000435534 Force max component initial, final = 21.4298 0.000282032 Final line search alpha, max atom move = 1 0.000282032 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6555 | 1.6555 | 1.6555 | 0.0 | 67.30 Neigh | 0.50492 | 0.50492 | 0.50492 | 0.0 | 20.53 Comm | 0.10643 | 0.10643 | 0.10643 | 0.0 | 4.33 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.03 Other | | 0.1922 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 238 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605823 -2218.604 -2218.604 -7794.8552 -65.310201 50.556761 -23369.812 -2218.604 0 1605900 -2218.7812 -2218.7812 226.45386 496.8398 132.48197 50.039814 -2218.7812 0 1606000 -2218.7858 -2218.7858 -24.499591 -29.414278 -27.698296 -16.386197 -2218.7858 0 1606100 -2218.786 -2218.786 -23.331147 -39.171294 -31.273899 0.45175203 -2218.786 0 1606200 -2218.786 -2218.786 2.090959 -4.9225912 13.706377 -2.5109088 -2218.786 0 1606300 -2218.786 -2218.786 3.4821034 3.0381912 8.269871 -0.86175197 -2218.786 0 1606400 -2218.786 -2218.786 1.3219924 1.2617309 2.403046 0.30120028 -2218.786 0 1606500 -2218.786 -2218.786 -0.1323951 0.16310674 -0.11167972 -0.44861232 -2218.786 0 1606599 -2218.786 -2218.786 0.01872405 0.029519102 0.014942565 0.011710482 -2218.786 0 Loop time of 2.60929 on 1 procs for 776 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 = -2218.60399671 -2218.78598768 -2218.78598768 Force two-norm initial, final = 23.1857 4.67381e-05 Force max component initial, final = 22.2086 2.80331e-05 Final line search alpha, max atom move = 1 2.80331e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6231 | 1.6231 | 1.6231 | 0.0 | 62.20 Neigh | 0.61929 | 0.61929 | 0.61929 | 0.0 | 23.73 Comm | 0.12162 | 0.12162 | 0.12162 | 0.0 | 4.66 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.03 Other | | 0.2442 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 302 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606599 -2220.2424 -2220.2424 -7843.4751 -876.57283 387.19034 -23041.043 -2220.2424 0 1606600 -2220.25 -2220.25 3680.3999 5051.5783 5422.2979 567.32339 -2220.25 0 1606700 -2220.4212 -2220.4212 -1114.3542 -625.44456 -947.79715 -1769.8208 -2220.4212 0 1606800 -2220.4226 -2220.4226 -39.854352 -169.49727 200.37815 -150.44394 -2220.4226 0 1606900 -2220.4227 -2220.4227 -16.521266 31.836443 -93.685575 12.285335 -2220.4227 0 1607000 -2220.4227 -2220.4227 -16.268531 -54.883636 -12.98628 19.064322 -2220.4227 0 1607100 -2220.4227 -2220.4227 0.0048490618 1.7630383 -1.6743691 -0.074122038 -2220.4227 0 1607200 -2220.4227 -2220.4227 -0.031415986 -0.005017595 -0.11269056 0.023460198 -2220.4227 0 1607210 -2220.4227 -2220.4227 0.071219395 -0.13764998 0.17485205 0.17645612 -2220.4227 0 Loop time of 2.39103 on 1 procs for 611 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.2424384 -2220.42267546 -2220.42267546 Force two-norm initial, final = 22.8952 0.000286205 Force max component initial, final = 21.8837 0.000167607 Final line search alpha, max atom move = 1 0.000167607 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5724 | 1.5724 | 1.5724 | 0.0 | 65.76 Neigh | 0.5332 | 0.5332 | 0.5332 | 0.0 | 22.30 Comm | 0.091917 | 0.091917 | 0.091917 | 0.0 | 3.84 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.03 Other | | 0.1927 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59870 ave 59870 max 59870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59870 Ave neighs/atom = 516.121 Neighbor list builds = 262 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607210 -2221.7776 -2221.7776 -7239.3956 -1853.0182 958.00067 -20823.169 -2221.7776 0 1607300 -2221.9242 -2221.9242 -273.31693 -724.28557 -181.04222 85.376992 -2221.9242 0 1607400 -2221.926 -2221.926 91.417226 42.803877 211.42825 20.019547 -2221.926 0 1607500 -2221.9261 -2221.9261 2.8046082 -25.293493 39.21994 -5.5126224 -2221.9261 0 1607600 -2221.9261 -2221.9261 -9.0078172 -6.6463648 -17.312906 -3.064181 -2221.9261 0 1607700 -2221.9261 -2221.9261 3.3606648 3.1889797 4.1756836 2.7173312 -2221.9261 0 1607800 -2221.9261 -2221.9261 -1.2000856 -1.051593 -1.7154614 -0.83320247 -2221.9261 0 1607900 -2221.9261 -2221.9261 0.062158434 -0.1053237 -0.12814237 0.41994137 -2221.9261 0 1608000 -2221.9261 -2221.9261 -0.01733346 -0.017139893 -0.045865718 0.011005229 -2221.9261 0 1608092 -2221.9261 -2221.9261 -0.0055678449 0.033361839 -0.052128786 0.0020634114 -2221.9261 0 Loop time of 3.12955 on 1 procs for 882 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.77756637 -2221.92607393 -2221.92607393 Force two-norm initial, final = 20.7877 5.93795e-05 Force max component initial, final = 19.7664 4.94592e-05 Final line search alpha, max atom move = 1 4.94592e-05 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2165 | 2.2165 | 2.2165 | 0.0 | 70.82 Neigh | 0.54967 | 0.54967 | 0.54967 | 0.0 | 17.56 Comm | 0.13735 | 0.13735 | 0.13735 | 0.0 | 4.39 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.03 Other | | 0.2249 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59915 ave 59915 max 59915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59915 Ave neighs/atom = 516.509 Neighbor list builds = 244 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608092 -2223.007 -2223.007 -5753.7973 -2872.3843 1831.6168 -16220.624 -2223.007 0 1608100 -2223.0729 -2223.0729 -9529.7732 -10122.556 -7107.8426 -11358.921 -2223.0729 0 1608200 -2223.0963 -2223.0963 230.09589 219.31329 475.78598 -4.8116047 -2223.0963 0 1608300 -2223.0969 -2223.0969 -146.58874 -236.66799 -57.017644 -146.0806 -2223.0969 0 1608400 -2223.0969 -2223.0969 40.830462 53.212444 14.199895 55.079047 -2223.0969 0 1608500 -2223.0969 -2223.0969 -5.9281947 -4.635008 -0.98126544 -12.16831 -2223.0969 0 1608600 -2223.0969 -2223.0969 -0.15684689 -0.59583038 0.06385016 0.061439554 -2223.0969 0 1608697 -2223.0969 -2223.0969 -0.0011309957 0.0047594301 -0.0041585282 -0.0039938891 -2223.0969 0 Loop time of 1.8389 on 1 procs for 605 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 = -2223.00703072 -2223.09694348 -2223.09694348 Force two-norm initial, final = 16.4539 1.6911e-05 Force max component initial, final = 15.39 4.51401e-06 Final line search alpha, max atom move = 1 4.51401e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.052 | 1.052 | 1.052 | 0.0 | 57.21 Neigh | 0.59789 | 0.59789 | 0.59789 | 0.0 | 32.51 Comm | 0.065492 | 0.065492 | 0.065492 | 0.0 | 3.56 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.04 Other | | 0.1226 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59967 ave 59967 max 59967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59967 Ave neighs/atom = 516.957 Neighbor list builds = 252 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608697 -2223.7233 -2223.7233 -3287.2143 -3761.7514 2956.3751 -9056.2666 -2223.7233 0 1608700 -2223.7274 -2223.7274 1118.3511 5866.227 -7473.7162 4962.5426 -2223.7274 0 1608800 -2223.7526 -2223.7526 -79.07943 -123.26003 -246.19595 132.21769 -2223.7526 0 1608900 -2223.7528 -2223.7528 33.548809 66.948669 24.683059 9.0146992 -2223.7528 0 1609000 -2223.7528 -2223.7528 -20.908542 -47.026004 -19.488861 3.7892399 -2223.7528 0 1609100 -2223.7528 -2223.7528 4.0874258 9.0337055 3.7512564 -0.52268441 -2223.7528 0 1609200 -2223.7528 -2223.7528 0.52818975 1.4233886 -0.18431787 0.34549845 -2223.7528 0 1609266 -2223.7528 -2223.7528 0.048392939 0.053663012 -0.0051501103 0.096665915 -2223.7528 0 Loop time of 1.51968 on 1 procs for 569 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.72333164 -2223.75278853 -2223.75278853 Force two-norm initial, final = 10.117 0.000106292 Force max component initial, final = 8.58943 9.16874e-05 Final line search alpha, max atom move = 1 9.16874e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95567 | 0.95567 | 0.95567 | 0.0 | 62.89 Neigh | 0.38052 | 0.38052 | 0.38052 | 0.0 | 25.04 Comm | 0.064022 | 0.064022 | 0.064022 | 0.0 | 4.21 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.04 Other | | 0.1187 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 Neighbor list builds = 248 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609266 -2223.8201 -2223.8201 -528.7833 -4509.4215 3932.3899 -1009.3183 -2223.8201 0 1609300 -2223.8226 -2223.8226 -92.550197 5.7268483 -334.9249 51.547458 -2223.8226 0 1609400 -2223.8227 -2223.8227 37.24363 78.957754 69.471171 -36.698037 -2223.8227 0 1609500 -2223.8228 -2223.8228 -3.0392144 -9.2213196 1.860487 -1.7568105 -2223.8228 0 1609600 -2223.8228 -2223.8228 -0.84832487 -1.2630705 -1.4514015 0.16949742 -2223.8228 0 1609700 -2223.8228 -2223.8228 0.0090995343 0.89591107 -1.2545544 0.38594196 -2223.8228 0 1609800 -2223.8228 -2223.8228 -0.0049999509 0.012078031 0.21704005 -0.24411793 -2223.8228 0 1609900 -2223.8228 -2223.8228 0.00072298312 0.0023040574 0.0012686585 -0.0014037666 -2223.8228 0 1609981 -2223.8228 -2223.8228 3.7709818e-06 -1.41285e-05 1.0865396e-05 1.4576049e-05 -2223.8228 0 Loop time of 1.99009 on 1 procs for 715 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 = -2223.82013203 -2223.82276897 -2223.82276897 Force two-norm initial, final = 5.80284 5.2334e-08 Force max component initial, final = 4.27614 1.38219e-08 Final line search alpha, max atom move = 1 1.38219e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2934 | 1.2934 | 1.2934 | 0.0 | 64.99 Neigh | 0.42737 | 0.42737 | 0.42737 | 0.0 | 21.47 Comm | 0.1168 | 0.1168 | 0.1168 | 0.0 | 5.87 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.04 Other | | 0.1515 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 194 Dangerous builds = 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 : 1609981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609981 -2223.3709 -2223.3709 2268.7466 -4545.4319 4648.4496 6703.2221 -2223.3709 0 1610000 -2223.384 -2223.384 -325.04117 201.8156 -2601.8995 1424.9604 -2223.384 0 1610100 -2223.3863 -2223.3863 -31.468442 -6.3359129 -66.998055 -21.071357 -2223.3863 0 1610200 -2223.3863 -2223.3863 -5.7642381 -4.4609028 -5.249344 -7.5824674 -2223.3863 0 1610300 -2223.3863 -2223.3863 -0.26724144 -1.3587781 -2.0248283 2.581882 -2223.3863 0 1610400 -2223.3863 -2223.3863 1.1190391 0.20822225 1.020692 2.128203 -2223.3863 0 1610500 -2223.3863 -2223.3863 1.3493182 1.3671748 0.47802343 2.2027565 -2223.3863 0 1610600 -2223.3863 -2223.3863 -0.0025361256 -0.0046333956 0.00075271362 -0.0037276949 -2223.3863 0 1610700 -2223.3863 -2223.3863 -3.8430343e-06 -2.3481663e-06 -3.6433951e-06 -5.5375414e-06 -2223.3863 0 1610800 -2223.3863 -2223.3863 3.9917989e-07 3.3007787e-07 6.2422482e-07 2.4323697e-07 -2223.3863 0 1610801 -2223.3863 -2223.3863 -9.9019346e-08 -1.1021906e-07 4.1276544e-08 -2.2811552e-07 -2223.3863 0 Loop time of 2.59582 on 1 procs for 820 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 = -2223.37087578 -2223.38634921 -2223.38634921 Force two-norm initial, final = 9.10355 3.48109e-10 Force max component initial, final = 6.35626 2.16298e-10 Final line search alpha, max atom move = 1 2.16298e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0063 | 2.0063 | 2.0063 | 0.0 | 77.29 Neigh | 0.28819 | 0.28819 | 0.28819 | 0.0 | 11.10 Comm | 0.10541 | 0.10541 | 0.10541 | 0.0 | 4.06 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.04 Other | | 0.1947 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 178 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610801 -2222.5795 -2222.5795 4140.7486 -4272.5688 4776.5258 11918.289 -2222.5795 0 1610900 -2222.6216 -2222.6216 58.469402 232.87852 -27.121892 -30.34842 -2222.6216 0 1611000 -2222.6221 -2222.6221 -39.370791 14.10726 -14.39998 -117.81965 -2222.6221 0 1611100 -2222.6221 -2222.6221 -0.99707472 13.30209 5.3831052 -21.676419 -2222.6221 0 1611200 -2222.6221 -2222.6221 -0.67011449 -4.0626355 5.9396191 -3.8873271 -2222.6221 0 1611300 -2222.6221 -2222.6221 -1.4764391 2.0224223 -6.9212402 0.46950064 -2222.6221 0 1611389 -2222.6221 -2222.6221 -0.098549491 -0.29627799 -0.35901597 0.35964548 -2222.6221 0 Loop time of 2.17008 on 1 procs for 588 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 = -2222.57947549 -2222.62207417 -2222.62207417 Force two-norm initial, final = 13.3336 0.000658496 Force max component initial, final = 11.3028 0.000341051 Final line search alpha, max atom move = 1 0.000341051 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3737 | 1.3737 | 1.3737 | 0.0 | 63.30 Neigh | 0.48143 | 0.48143 | 0.48143 | 0.0 | 22.18 Comm | 0.079301 | 0.079301 | 0.079301 | 0.0 | 3.65 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.03 Other | | 0.2348 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59974 ave 59974 max 59974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59974 Ave neighs/atom = 517.017 Neighbor list builds = 260 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611389 -2223.4198 -2223.4198 -4265.2208 -739.4621 -167.92053 -11888.28 -2223.4198 0 1611400 -2223.4577 -2223.4577 -506.62648 -263.57723 -671.61441 -584.68779 -2223.4577 0 1611500 -2223.4657 -2223.4657 -163.80771 378.38163 -765.747 -104.05777 -2223.4657 0 1611600 -2223.4661 -2223.4661 -50.190594 6.2439462 -81.790076 -75.025652 -2223.4661 0 1611700 -2223.4661 -2223.4661 -23.01551 -32.854307 -32.542272 -3.6499504 -2223.4661 0 1611800 -2223.4661 -2223.4661 -1.1932384 -2.5800689 0.40401683 -1.4036631 -2223.4661 0 1611900 -2223.4661 -2223.4661 -0.61314194 -1.1089474 0.50392666 -1.2344051 -2223.4661 0 1612000 -2223.4661 -2223.4661 -0.39297152 -0.20155667 -0.60558801 -0.37176987 -2223.4661 0 1612100 -2223.4661 -2223.4661 1.2693074 1.1394067 2.7431195 -0.07460381 -2223.4661 0 1612200 -2223.4661 -2223.4661 0.002438513 8.1431551e-05 0.027120167 -0.01988606 -2223.4661 0 1612300 -2223.4661 -2223.4661 0.00021440939 0.00028983241 0.0035497519 -0.0031963561 -2223.4661 0 1612393 -2223.4661 -2223.4661 9.8107939e-06 7.2444242e-06 9.6198468e-06 1.2568111e-05 -2223.4661 0 Loop time of 2.43576 on 1 procs for 1004 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 = -2223.41980088 -2223.4660961 -2223.4660961 Force two-norm initial, final = 11.8407 2.21264e-08 Force max component initial, final = 11.2769 1.19225e-08 Final line search alpha, max atom move = 1 1.19225e-08 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7606 | 1.7606 | 1.7606 | 0.0 | 72.28 Neigh | 0.39203 | 0.39203 | 0.39203 | 0.0 | 16.09 Comm | 0.11092 | 0.11092 | 0.11092 | 0.0 | 4.55 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.04 Other | | 0.1709 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 192 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612393 -2222.5779 -2222.5779 4576.3722 -4267.3827 5099.3805 12897.119 -2222.5779 0 1612400 -2222.6123 -2222.6123 -971.08832 -777.12354 -1623.5841 -512.55732 -2222.6123 0 1612500 -2222.6276 -2222.6276 0.068969883 257.69969 -209.78035 -47.712436 -2222.6276 0 1612600 -2222.6277 -2222.6277 10.323636 4.5073415 16.505574 9.9579919 -2222.6277 0 1612700 -2222.6278 -2222.6278 3.6429249 0.053034754 5.7861997 5.0895401 -2222.6278 0 1612800 -2222.6278 -2222.6278 -0.31278641 0.88513957 0.063233421 -1.8867322 -2222.6278 0 1612900 -2222.6278 -2222.6278 0.33276358 0.37966901 0.19498931 0.42363242 -2222.6278 0 1613000 -2222.6278 -2222.6278 0.0016989539 0.006519808 -0.0068784723 0.005455526 -2222.6278 0 1613027 -2222.6278 -2222.6278 -0.0082052634 -0.01203705 -0.007598243 -0.0049804975 -2222.6278 0 Loop time of 1.57291 on 1 procs for 634 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 = -2222.57787882 -2222.62775413 -2222.62775413 Force two-norm initial, final = 14.3117 1.43688e-05 Force max component initial, final = 12.2307 1.14201e-05 Final line search alpha, max atom move = 1 1.14201e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1311 | 1.1311 | 1.1311 | 0.0 | 71.91 Neigh | 0.19839 | 0.19839 | 0.19839 | 0.0 | 12.61 Comm | 0.073999 | 0.073999 | 0.073999 | 0.0 | 4.70 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.04 Other | | 0.1685 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 180 Dangerous builds = 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 : 1613027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613027 -2221.7004 -2221.7004 4948.8637 -3562.6982 4588.2033 13821.086 -2221.7004 0 1613100 -2221.7527 -2221.7527 65.335005 -58.08654 -7.3102784 261.40183 -2221.7527 0 1613200 -2221.7546 -2221.7546 -4.2427466 -9.7517341 1.5656713 -4.542177 -2221.7546 0 1613300 -2221.7546 -2221.7546 -3.1110334 -3.2206985 -3.6014711 -2.5109306 -2221.7546 0 1613400 -2221.7546 -2221.7546 -4.983649 -6.3362195 -1.5136545 -7.1010731 -2221.7546 0 1613500 -2221.7546 -2221.7546 1.5586579 0.59910985 2.7973882 1.2794756 -2221.7546 0 1613600 -2221.7546 -2221.7546 -0.17809109 -0.037724616 -0.12140141 -0.37514725 -2221.7546 0 1613700 -2221.7546 -2221.7546 -0.01420601 -0.068114154 0.087244077 -0.061747953 -2221.7546 0 1613800 -2221.7546 -2221.7546 -0.018035863 -0.023488031 -0.0087640002 -0.021855559 -2221.7546 0 1613900 -2221.7546 -2221.7546 9.9035279e-05 0.00048752968 1.3475035e-05 -0.00020389888 -2221.7546 0 1613961 -2221.7546 -2221.7546 -6.4265463e-09 -1.0360003e-08 -4.7136481e-07 4.6244517e-07 -2221.7546 0 Loop time of 2.69733 on 1 procs for 934 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 = -2221.7003877 -2221.75460719 -2221.75460719 Force two-norm initial, final = 14.8054 1.5e-09 Force max component initial, final = 13.1103 4.47208e-10 Final line search alpha, max atom move = 1 4.47208e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0051 | 2.0051 | 2.0051 | 0.0 | 74.34 Neigh | 0.21028 | 0.21028 | 0.21028 | 0.0 | 7.80 Comm | 0.10137 | 0.10137 | 0.10137 | 0.0 | 3.76 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.04 Other | | 0.3792 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59926 ave 59926 max 59926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59926 Ave neighs/atom = 516.603 Neighbor list builds = 172 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613961 -2220.9061 -2220.9061 4553.2722 -2922.0655 3822.3046 12759.578 -2220.9061 0 1614000 -2220.9488 -2220.9488 138.45941 660.96682 -449.83223 204.24364 -2220.9488 0 1614100 -2220.9521 -2220.9521 -29.431891 -54.610258 -52.377097 18.691682 -2220.9521 0 1614200 -2220.9522 -2220.9522 -10.501096 -6.494731 -13.570764 -11.437793 -2220.9522 0 1614300 -2220.9522 -2220.9522 -7.2805137 -14.681488 -3.4148773 -3.7451758 -2220.9522 0 1614400 -2220.9522 -2220.9522 -0.86965193 -5.0079787 -3.3410025 5.7400254 -2220.9522 0 1614500 -2220.9522 -2220.9522 1.053167 1.6759768 0.2995289 1.1839952 -2220.9522 0 1614600 -2220.9522 -2220.9522 -0.042244194 -0.41452669 0.43452908 -0.14673497 -2220.9522 0 1614700 -2220.9522 -2220.9522 0.026328031 0.00553508 0.015743719 0.057705295 -2220.9522 0 1614716 -2220.9522 -2220.9522 0.029237556 0.018730073 0.071309661 -0.0023270672 -2220.9522 0 Loop time of 2.30621 on 1 procs for 755 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 = -2220.90614029 -2220.95216906 -2220.95216906 Force two-norm initial, final = 13.4802 8.58967e-05 Force max component initial, final = 12.1067 6.76747e-05 Final line search alpha, max atom move = 1 6.76747e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6001 | 1.6001 | 1.6001 | 0.0 | 69.38 Neigh | 0.43554 | 0.43554 | 0.43554 | 0.0 | 18.89 Comm | 0.083085 | 0.083085 | 0.083085 | 0.0 | 3.60 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.04 Other | | 0.1864 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59910 ave 59910 max 59910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59910 Ave neighs/atom = 516.466 Neighbor list builds = 233 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614716 -2220.2509 -2220.2509 3798.9717 -2221.9781 3008.1846 10610.709 -2220.2509 0 1614800 -2220.2823 -2220.2823 -57.292656 -122.24979 0.0783368 -49.706508 -2220.2823 0 1614900 -2220.283 -2220.283 -16.390789 -13.389299 -49.317637 13.534569 -2220.283 0 1615000 -2220.283 -2220.283 0.73489905 1.2250576 -1.959386 2.9390256 -2220.283 0 1615100 -2220.283 -2220.283 0.61023393 0.94123603 -1.1301619 2.0196276 -2220.283 0 1615200 -2220.283 -2220.283 -0.20367798 0.67861131 -0.29681938 -0.99282587 -2220.283 0 1615300 -2220.283 -2220.283 -0.12929993 -0.0026364255 -0.24083763 -0.14442575 -2220.283 0 1615400 -2220.283 -2220.283 0.015962649 0.009429294 0.0098426645 0.028615989 -2220.283 0 1615500 -2220.283 -2220.283 -3.5538274e-06 -5.9009829e-06 -3.390805e-05 2.9147551e-05 -2220.283 0 1615569 -2220.283 -2220.283 3.0443317e-08 2.6219977e-07 -5.174275e-08 -1.1912707e-07 -2220.283 0 Loop time of 2.55101 on 1 procs for 853 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 = -2220.25089629 -2220.28302149 -2220.28302149 Force two-norm initial, final = 11.1308 2.42779e-09 Force max component initial, final = 10.0704 7.0724e-10 Final line search alpha, max atom move = 1 7.0724e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7838 | 1.7838 | 1.7838 | 0.0 | 69.93 Neigh | 0.43691 | 0.43691 | 0.43691 | 0.0 | 17.13 Comm | 0.084863 | 0.084863 | 0.084863 | 0.0 | 3.33 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.04 Other | | 0.2442 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59882 ave 59882 max 59882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59882 Ave neighs/atom = 516.224 Neighbor list builds = 242 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615569 -2219.7625 -2219.7625 2844.105 -1569.5575 2142.2398 7959.6327 -2219.7625 0 1615600 -2219.7795 -2219.7795 -45.28769 -487.77622 852.88874 -500.97559 -2219.7795 0 1615700 -2219.7808 -2219.7808 36.533239 -18.304088 105.12929 22.77451 -2219.7808 0 1615800 -2219.7808 -2219.7808 -26.210153 3.5136136 -34.886723 -47.257349 -2219.7808 0 1615900 -2219.7808 -2219.7808 2.084768 1.9321444 1.7746227 2.5475368 -2219.7808 0 1616000 -2219.7808 -2219.7808 -0.081428094 -0.18920003 -0.033030831 -0.022053417 -2219.7808 0 1616100 -2219.7808 -2219.7808 -2.6193474e-06 -0.0003876939 1.6506532e-05 0.00036332932 -2219.7808 0 1616200 -2219.7808 -2219.7808 1.029925e-06 1.0517568e-06 7.7001534e-07 1.268003e-06 -2219.7808 0 1616286 -2219.7808 -2219.7808 -1.0086112e-07 2.106304e-07 -2.2525109e-07 -2.8796267e-07 -2219.7808 0 Loop time of 2.49611 on 1 procs for 717 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 = -2219.76251528 -2219.78083142 -2219.78083142 Force two-norm initial, final = 8.30519 4.06204e-10 Force max component initial, final = 7.55599 2.73355e-10 Final line search alpha, max atom move = 1 2.73355e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7943 | 1.7943 | 1.7943 | 0.0 | 71.88 Neigh | 0.37028 | 0.37028 | 0.37028 | 0.0 | 14.83 Comm | 0.12454 | 0.12454 | 0.12454 | 0.0 | 4.99 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.04 Other | | 0.2059 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59807 ave 59807 max 59807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59807 Ave neighs/atom = 515.578 Neighbor list builds = 187 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616286 -2219.4557 -2219.4557 1727.6171 -1045.6293 1259.5669 4968.9137 -2219.4557 0 1616300 -2219.4617 -2219.4617 -153.27387 557.82846 -408.30225 -609.34781 -2219.4617 0 1616400 -2219.4631 -2219.4631 -7.2844954 33.057152 -59.684042 4.7734034 -2219.4631 0 1616500 -2219.4632 -2219.4632 -39.790701 -25.453187 -46.032259 -47.886656 -2219.4632 0 1616600 -2219.4632 -2219.4632 -0.69612437 -1.6287667 1.029698 -1.4893044 -2219.4632 0 1616700 -2219.4632 -2219.4632 -0.025389249 -0.040826525 -0.07187055 0.036529327 -2219.4632 0 1616800 -2219.4632 -2219.4632 -0.0014939321 0.0022924389 -0.0033061665 -0.0034680686 -2219.4632 0 1616900 -2219.4632 -2219.4632 0.0067997434 0.0050503926 0.0063766467 0.0089721908 -2219.4632 0 1617000 -2219.4632 -2219.4632 0.022085899 0.019236937 0.025074678 0.021946083 -2219.4632 0 1617100 -2219.4632 -2219.4632 3.2891503e-06 4.6258664e-06 7.9749919e-07 4.4440853e-06 -2219.4632 0 1617161 -2219.4632 -2219.4632 1.487767e-07 2.0083649e-07 2.0701793e-07 3.8475678e-08 -2219.4632 0 Loop time of 2.82878 on 1 procs for 875 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.45572494 -2219.46316081 -2219.46316081 Force two-norm initial, final = 5.18567 2.83374e-10 Force max component initial, final = 4.71774 1.96572e-10 Final line search alpha, max atom move = 1 1.96572e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1894 | 2.1894 | 2.1894 | 0.0 | 77.40 Neigh | 0.243 | 0.243 | 0.243 | 0.0 | 8.59 Comm | 0.075048 | 0.075048 | 0.075048 | 0.0 | 2.65 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.04 Other | | 0.3201 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 181 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617161 -2219.3355 -2219.3355 687.64565 -411.62197 493.11928 1981.4396 -2219.3355 0 1617200 -2219.3367 -2219.3367 -34.143079 -44.593781 -32.541093 -25.294362 -2219.3367 0 1617300 -2219.3368 -2219.3368 7.3129538 -37.978037 0.0014686696 59.91543 -2219.3368 0 1617400 -2219.3368 -2219.3368 1.8403464 0.53521766 -2.081184 7.0670055 -2219.3368 0 1617500 -2219.3368 -2219.3368 -1.2575604 -4.7982329 -1.651076 2.6766278 -2219.3368 0 1617600 -2219.3368 -2219.3368 0.32450368 0.44611684 0.19382021 0.33357399 -2219.3368 0 1617700 -2219.3368 -2219.3368 0.11171754 -0.034478686 0.211525 0.15810629 -2219.3368 0 1617800 -2219.3368 -2219.3368 -0.00010191614 -0.01762116 0.0069989028 0.010316509 -2219.3368 0 1617900 -2219.3368 -2219.3368 0.00021868217 0.00025853627 0.00022192563 0.00017558461 -2219.3368 0 1618000 -2219.3368 -2219.3368 3.6784305e-08 4.2802035e-08 1.8236052e-08 4.9314827e-08 -2219.3368 0 1618012 -2219.3368 -2219.3368 1.1679117e-08 -3.396576e-08 1.9702321e-08 4.930079e-08 -2219.3368 0 Loop time of 1.88124 on 1 procs for 851 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 = -2219.33545488 -2219.33683614 -2219.33683614 Force two-norm initial, final = 2.07712 8.98113e-11 Force max component initial, final = 1.88148 4.68135e-11 Final line search alpha, max atom move = 1 4.68135e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4363 | 1.4363 | 1.4363 | 0.0 | 76.35 Neigh | 0.16548 | 0.16548 | 0.16548 | 0.0 | 8.80 Comm | 0.092788 | 0.092788 | 0.092788 | 0.0 | 4.93 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.05 Other | | 0.1854 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 146 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618012 -2219.4038 -2219.4038 -392.32776 169.07343 -273.74546 -1072.3112 -2219.4038 0 1618100 -2219.4043 -2219.4043 35.164483 39.866539 44.938621 20.688287 -2219.4043 0 1618200 -2219.4043 -2219.4043 -3.0491791 0.20163847 -5.2043599 -4.1448158 -2219.4043 0 1618300 -2219.4043 -2219.4043 -0.0034003378 -0.59780265 -0.022675925 0.61027756 -2219.4043 0 1618400 -2219.4043 -2219.4043 -0.22294854 -0.34157529 -0.11427446 -0.21299586 -2219.4043 0 1618500 -2219.4043 -2219.4043 -0.064026448 -0.026320728 -0.09704625 -0.068712365 -2219.4043 0 1618600 -2219.4043 -2219.4043 -0.0022828137 0.0017910285 -0.0065866672 -0.0020528025 -2219.4043 0 1618700 -2219.4043 -2219.4043 -4.630959e-05 -5.7552174e-05 -0.00011627952 3.4902924e-05 -2219.4043 0 1618749 -2219.4043 -2219.4043 7.290577e-08 -4.8584275e-07 6.1387372e-07 9.0686346e-08 -2219.4043 0 Loop time of 1.88271 on 1 procs for 737 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 = -2219.40376501 -2219.40427749 -2219.40427749 Force two-norm initial, final = 1.12814 2.85702e-09 Force max component initial, final = 1.01826 6.37427e-10 Final line search alpha, max atom move = 1 6.37427e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4769 | 1.4769 | 1.4769 | 0.0 | 78.44 Neigh | 0.17078 | 0.17078 | 0.17078 | 0.0 | 9.07 Comm | 0.081191 | 0.081191 | 0.081191 | 0.0 | 4.31 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.05 Other | | 0.1528 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59775 ave 59775 max 59775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59775 Ave neighs/atom = 515.302 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618749 -2219.6595 -2219.6595 -1343.272 813.60473 -952.87792 -3890.5429 -2219.6595 0 1618800 -2219.6641 -2219.6641 -49.712482 -77.482531 -227.98207 156.32715 -2219.6641 0 1618900 -2219.6643 -2219.6643 47.212296 55.962223 53.474945 32.199721 -2219.6643 0 1619000 -2219.6643 -2219.6643 0.88207228 1.1927643 -3.8831857 5.3366382 -2219.6643 0 1619100 -2219.6643 -2219.6643 0.74482898 0.60600145 0.68362506 0.94486042 -2219.6643 0 1619200 -2219.6643 -2219.6643 0.60772888 0.98149764 0.27472169 0.56696732 -2219.6643 0 1619300 -2219.6643 -2219.6643 -8.5963642e-05 0.00051094331 0.0010566181 -0.0018254524 -2219.6643 0 1619400 -2219.6643 -2219.6643 -3.9647236e-06 -2.30973e-05 -8.8188843e-06 2.0022014e-05 -2219.6643 0 1619488 -2219.6643 -2219.6643 -3.7778017e-08 -9.7745536e-08 -9.0165297e-08 7.4576781e-08 -2219.6643 0 Loop time of 2.06647 on 1 procs for 739 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 = -2219.65951624 -2219.66428983 -2219.66428983 Force two-norm initial, final = 4.04979 2.62546e-10 Force max component initial, final = 3.69435 9.28066e-11 Final line search alpha, max atom move = 1 9.28066e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5639 | 1.5639 | 1.5639 | 0.0 | 75.68 Neigh | 0.19459 | 0.19459 | 0.19459 | 0.0 | 9.42 Comm | 0.083995 | 0.083995 | 0.083995 | 0.0 | 4.06 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.04 Other | | 0.2229 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 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 : 1619488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619488 -2220.0986 -2220.0986 -2328.6398 1388.059 -1750.4036 -6623.5749 -2220.0986 0 1619500 -2220.1097 -2220.1097 136.31004 515.24002 59.988439 -166.29832 -2220.1097 0 1619600 -2220.1122 -2220.1122 -53.714076 -63.040882 70.939184 -169.04053 -2220.1122 0 1619700 -2220.1123 -2220.1123 6.4299168 54.140949 -34.938763 0.087564332 -2220.1123 0 1619800 -2220.1123 -2220.1123 -3.9862823 -2.2182366 -3.3803514 -6.360259 -2220.1123 0 1619900 -2220.1123 -2220.1123 1.6100208 1.7852901 3.4946088 -0.44983654 -2220.1123 0 1620000 -2220.1123 -2220.1123 0.6827689 0.646983 1.7008153 -0.2994916 -2220.1123 0 1620100 -2220.1123 -2220.1123 0.0769388 0.026904511 0.21932145 -0.015409561 -2220.1123 0 1620200 -2220.1123 -2220.1123 -0.072594938 0.0033486887 -0.24453169 0.023398183 -2220.1123 0 1620300 -2220.1123 -2220.1123 0.0081244351 0.007767099 0.023506024 -0.006899818 -2220.1123 0 1620400 -2220.1123 -2220.1123 -0.00027248319 0.00072776126 -0.0012407159 -0.00030449496 -2220.1123 0 1620500 -2220.1123 -2220.1123 -7.9276845e-05 0.00014027987 -0.00019352037 -0.00018459003 -2220.1123 0 1620527 -2220.1123 -2220.1123 0.00010249269 -9.6651708e-05 0.00015072503 0.00025340475 -2220.1123 0 Loop time of 2.02288 on 1 procs for 1039 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 = -2220.09862296 -2220.11229532 -2220.11229532 Force two-norm initial, final = 6.91568 3.01739e-07 Force max component initial, final = 6.28902 2.4061e-07 Final line search alpha, max atom move = 1 2.4061e-07 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5295 | 1.5295 | 1.5295 | 0.0 | 75.61 Neigh | 0.24136 | 0.24136 | 0.24136 | 0.0 | 11.93 Comm | 0.085991 | 0.085991 | 0.085991 | 0.0 | 4.25 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.05 Other | | 0.1647 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 208 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620527 -2220.7082 -2220.7082 -3237.9408 1856.1961 -2481.5159 -9088.5026 -2220.7082 0 1620600 -2220.7335 -2220.7335 -51.077408 -167.3298 -896.65104 910.74862 -2220.7335 0 1620700 -2220.7341 -2220.7341 1.2630148 -4.4672141 9.2998553 -1.0435968 -2220.7341 0 1620800 -2220.7341 -2220.7341 1.4542383 -10.984419 12.95327 2.3938645 -2220.7341 0 1620900 -2220.7341 -2220.7341 2.5936355 0.47940263 3.8961957 3.4053083 -2220.7341 0 1621000 -2220.7341 -2220.7341 0.29839182 0.3666056 0.67672632 -0.14815648 -2220.7341 0 1621100 -2220.7341 -2220.7341 0.10235979 0.26095631 0.029512761 0.016610303 -2220.7341 0 1621200 -2220.7341 -2220.7341 0.0049736152 -0.0055425068 0.023833583 -0.0033702305 -2220.7341 0 1621300 -2220.7341 -2220.7341 0.00074696692 0.00064867254 0.00070924111 0.00088298709 -2220.7341 0 1621400 -2220.7341 -2220.7341 1.0749606e-06 1.7215964e-06 9.5258944e-07 5.5069603e-07 -2220.7341 0 1621410 -2220.7341 -2220.7341 -2.7259955e-07 -2.6806732e-07 2.8169463e-08 -5.779008e-07 -2220.7341 0 Loop time of 1.90044 on 1 procs for 883 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 = -2220.7081867 -2220.73414037 -2220.73414037 Force two-norm initial, final = 9.49593 6.19664e-10 Force max component initial, final = 8.62816 5.48644e-10 Final line search alpha, max atom move = 1 5.48644e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3626 | 1.3626 | 1.3626 | 0.0 | 71.70 Neigh | 0.30145 | 0.30145 | 0.30145 | 0.0 | 15.86 Comm | 0.082757 | 0.082757 | 0.082757 | 0.0 | 4.35 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.05 Other | | 0.1524 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 Neighbor list builds = 200 Dangerous builds = 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 : 1621410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621410 -2221.4635 -2221.4635 -3941.4966 2438.315 -3176.0498 -11086.755 -2221.4635 0 1621500 -2221.5023 -2221.5023 77.707891 -243.64671 359.20657 117.56381 -2221.5023 0 1621600 -2221.5025 -2221.5025 -5.3066182 -6.76515 -19.710928 10.556223 -2221.5025 0 1621700 -2221.5025 -2221.5025 6.8060909 14.619294 7.5829711 -1.7839929 -2221.5025 0 1621800 -2221.5025 -2221.5025 -0.30153456 -0.18716017 0.0073865829 -0.72483009 -2221.5025 0 1621900 -2221.5025 -2221.5025 -0.20752164 -0.57127009 0.34149765 -0.39279249 -2221.5025 0 1622000 -2221.5025 -2221.5025 -0.14880381 -0.33055951 0.14355277 -0.25940467 -2221.5025 0 1622100 -2221.5025 -2221.5025 -0.16267246 -0.12335907 -0.085533542 -0.27912477 -2221.5025 0 1622200 -2221.5025 -2221.5025 -0.012187671 -0.0099684926 -0.022784201 -0.0038103203 -2221.5025 0 1622300 -2221.5025 -2221.5025 -0.01656918 -0.02920999 0.00025602501 -0.020753576 -2221.5025 0 1622400 -2221.5025 -2221.5025 -0.00024518756 -0.00022311329 0.0011372203 -0.0016496697 -2221.5025 0 1622407 -2221.5025 -2221.5025 0.00026154024 -0.00091459236 0.00066452693 0.0010346861 -2221.5025 0 Loop time of 2.58447 on 1 procs for 997 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 = -2221.46346234 -2221.50252843 -2221.50252843 Force two-norm initial, final = 11.6497 1.50195e-06 Force max component initial, final = 10.523 9.82114e-07 Final line search alpha, max atom move = 1 9.82114e-07 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9539 | 1.9539 | 1.9539 | 0.0 | 75.60 Neigh | 0.27109 | 0.27109 | 0.27109 | 0.0 | 10.49 Comm | 0.099274 | 0.099274 | 0.099274 | 0.0 | 3.84 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 0.04 Other | | 0.2587 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 208 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622407 -2222.3179 -2222.3179 -4371.8067 2968.085 -3870.6246 -12212.881 -2222.3179 0 1622500 -2222.3662 -2222.3662 772.14604 526.40612 1400.3938 389.63825 -2222.3662 0 1622600 -2222.3666 -2222.3666 0.75233556 27.287496 -0.13249877 -24.897991 -2222.3666 0 1622700 -2222.3666 -2222.3666 -2.9466686 -3.7046941 -2.7766152 -2.3586967 -2222.3666 0 1622800 -2222.3666 -2222.3666 -0.040204192 7.6988327 0.77491604 -8.5943613 -2222.3666 0 1622900 -2222.3666 -2222.3666 0.16453306 0.75602315 0.43445259 -0.69687658 -2222.3666 0 1623000 -2222.3666 -2222.3666 -0.0082945587 0.11596729 -0.032166413 -0.10868456 -2222.3666 0 1623096 -2222.3666 -2222.3666 -0.010461891 -0.057046484 0.0038012028 0.021859607 -2222.3666 0 Loop time of 2.24063 on 1 procs for 689 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 = -2222.31793636 -2222.36661777 -2222.36661777 Force two-norm initial, final = 12.9926 5.86812e-05 Force max component initial, final = 11.589 5.41109e-05 Final line search alpha, max atom move = 1 5.41109e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5727 | 1.5727 | 1.5727 | 0.0 | 70.19 Neigh | 0.38991 | 0.38991 | 0.38991 | 0.0 | 17.40 Comm | 0.097806 | 0.097806 | 0.097806 | 0.0 | 4.37 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.04 Other | | 0.1792 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 Neighbor list builds = 194 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 : 1623096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623096 -2223.1869 -2223.1869 -4341.1954 3622.1773 -4428.9231 -12216.84 -2223.1869 0 1623100 -2223.2119 -2223.2119 -1343.0512 5278.1224 5326.3558 -14633.632 -2223.2119 0 1623200 -2223.2354 -2223.2354 170.60802 423.42235 -85.820244 174.22197 -2223.2354 0 1623300 -2223.2362 -2223.2362 8.5657751 11.376632 1.8536528 12.46704 -2223.2362 0 1623400 -2223.2362 -2223.2362 -28.112305 -64.89154 21.076458 -40.521833 -2223.2362 0 1623500 -2223.2362 -2223.2362 -1.5355235 -0.53778167 -3.6470637 -0.42172499 -2223.2362 0 1623600 -2223.2362 -2223.2362 -0.36888109 0.56622776 -2.7925967 1.1197257 -2223.2362 0 1623700 -2223.2362 -2223.2362 0.0072577591 -0.27749295 0.47185207 -0.17258585 -2223.2362 0 1623773 -2223.2362 -2223.2362 -0.21827771 -0.32131341 0.044112711 -0.37763243 -2223.2362 0 Loop time of 2.21162 on 1 procs for 677 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 = -2223.18694504 -2223.23620489 -2223.23620489 Force two-norm initial, final = 13.3028 0.000514085 Force max component initial, final = 11.5896 0.000358266 Final line search alpha, max atom move = 1 0.000358266 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.476 | 1.476 | 1.476 | 0.0 | 66.74 Neigh | 0.44637 | 0.44637 | 0.44637 | 0.0 | 20.18 Comm | 0.10804 | 0.10804 | 0.10804 | 0.0 | 4.89 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.04 Other | | 0.18 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 245 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623773 -2223.9332 -2223.9332 -3572.7052 4237.5689 -4813.308 -10142.377 -2223.9332 0 1623800 -2223.9655 -2223.9655 263.73529 557.77956 282.62841 -49.202115 -2223.9655 0 1623900 -2223.9691 -2223.9691 20.398002 -14.960411 48.809341 27.345075 -2223.9691 0 1624000 -2223.9692 -2223.9692 1.3647812 34.248653 -17.243134 -12.911175 -2223.9692 0 1624100 -2223.9692 -2223.9692 -1.1975659 -0.28329581 -4.4255384 1.1161365 -2223.9692 0 1624200 -2223.9692 -2223.9692 -2.2756581 -4.1773793 -1.2859576 -1.3636373 -2223.9692 0 1624300 -2223.9692 -2223.9692 0.0058168311 -0.03580742 -0.10885617 0.16211408 -2223.9692 0 1624400 -2223.9692 -2223.9692 0.082005179 0.14894069 0.10265642 -0.0055815689 -2223.9692 0 1624500 -2223.9692 -2223.9692 0.008621794 0.022122139 -0.0041489691 0.0078922123 -2223.9692 0 1624505 -2223.9692 -2223.9692 0.0054864244 -0.13764257 0.12633 0.027771846 -2223.9692 0 Loop time of 1.8897 on 1 procs for 732 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 = -2223.93321999 -2223.9691766 -2223.9691766 Force two-norm initial, final = 11.7944 0.000180906 Force max component initial, final = 9.61912 0.000130485 Final line search alpha, max atom move = 1 0.000130485 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3734 | 1.3734 | 1.3734 | 0.0 | 72.68 Neigh | 0.31331 | 0.31331 | 0.31331 | 0.0 | 16.58 Comm | 0.06866 | 0.06866 | 0.06866 | 0.0 | 3.63 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.05 Other | | 0.1332 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 164 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624505 -2224.367 -2224.367 -1940.897 4741.7186 -4884.5148 -5679.8948 -2224.367 0 1624600 -2224.3799 -2224.3799 -60.02181 -64.256189 -81.683742 -34.125499 -2224.3799 0 1624700 -2224.38 -2224.38 -90.551625 -13.88469 -107.83228 -149.93791 -2224.38 0 1624800 -2224.38 -2224.38 -11.903572 -18.345221 -2.3483435 -15.017152 -2224.38 0 1624900 -2224.38 -2224.38 1.0349262 0.76238157 1.2380255 1.1043715 -2224.38 0 1625000 -2224.38 -2224.38 -0.83283524 -0.59727138 -0.9788987 -0.92233564 -2224.38 0 1625100 -2224.38 -2224.38 -0.082170577 0.13740963 -0.22314828 -0.16077308 -2224.38 0 1625116 -2224.38 -2224.38 0.35229322 0.61666802 0.16409129 0.27612035 -2224.38 0 Loop time of 1.69502 on 1 procs for 611 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.36695005 -2224.38001571 -2224.38001571 Force two-norm initial, final = 8.6066 0.000668947 Force max component initial, final = 5.38569 0.000584526 Final line search alpha, max atom move = 1 0.000584526 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2257 | 1.2257 | 1.2257 | 0.0 | 72.31 Neigh | 0.27693 | 0.27693 | 0.27693 | 0.0 | 16.34 Comm | 0.066247 | 0.066247 | 0.066247 | 0.0 | 3.91 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.06 Other | | 0.125 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 188 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625116 -2224.2831 -2224.2831 591.24246 5002.6934 -4556.5662 1327.6002 -2224.2831 0 1625200 -2224.2861 -2224.2861 -2.5489953 47.778941 80.943948 -136.36987 -2224.2861 0 1625300 -2224.2861 -2224.2861 -115.09931 -45.797162 -184.8424 -114.65836 -2224.2861 0 1625400 -2224.2862 -2224.2862 2.1818023 -7.2556839 16.894921 -3.0938298 -2224.2862 0 1625500 -2224.2862 -2224.2862 1.5719826 2.4406797 0.74228918 1.5329791 -2224.2862 0 1625600 -2224.2862 -2224.2862 -0.88148255 -0.21767997 -0.95732265 -1.469445 -2224.2862 0 1625700 -2224.2862 -2224.2862 0.40116717 0.33284102 0.4434632 0.42719731 -2224.2862 0 1625800 -2224.2862 -2224.2862 0.042082595 0.11922261 0.06037602 -0.053350843 -2224.2862 0 Loop time of 1.5838 on 1 procs for 684 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 = -2224.28310082 -2224.28616307 -2224.28616307 Force two-norm initial, final = 6.58776 0.000219723 Force max component initial, final = 4.74302 0.000113016 Final line search alpha, max atom move = 1 0.000113016 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0841 | 1.0841 | 1.0841 | 0.0 | 68.45 Neigh | 0.28343 | 0.28343 | 0.28343 | 0.0 | 17.90 Comm | 0.052753 | 0.052753 | 0.052753 | 0.0 | 3.33 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.05 Other | | 0.1626 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 Neighbor list builds = 189 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625800 -2223.5653 -2223.5653 3839.2159 4850.8908 -3763.2014 10429.958 -2223.5653 0 1625900 -2223.599 -2223.599 56.011059 43.17139 70.653648 54.208139 -2223.599 0 1626000 -2223.5993 -2223.5993 -9.1110077 -3.8042404 -22.386644 -1.1421384 -2223.5993 0 1626100 -2223.5993 -2223.5993 131.89823 34.44017 280.09616 81.158369 -2223.5993 0 1626200 -2223.5994 -2223.5994 0.24443837 0.25226628 0.51107246 -0.030023629 -2223.5994 0 1626300 -2223.5994 -2223.5994 0.00022053104 0.0025563028 -0.044320667 0.042425957 -2223.5994 0 1626400 -2223.5994 -2223.5994 -0.011645258 -0.013139002 -0.0094912397 -0.012305531 -2223.5994 0 1626500 -2223.5994 -2223.5994 0.018615421 0.0088231287 0.014333915 0.03268922 -2223.5994 0 1626600 -2223.5994 -2223.5994 3.2948934e-07 -3.8818194e-07 -4.4074887e-07 1.8173988e-06 -2223.5994 0 1626623 -2223.5994 -2223.5994 -1.1579886e-06 -1.221625e-06 -1.3076518e-06 -9.4468896e-07 -2223.5994 0 Loop time of 2.63999 on 1 procs for 823 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 = -2223.56526355 -2223.5993515 -2223.5993515 Force two-norm initial, final = 11.9198 2.69283e-09 Force max component initial, final = 9.88887 1.24026e-09 Final line search alpha, max atom move = 1 1.24026e-09 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9235 | 1.9235 | 1.9235 | 0.0 | 72.86 Neigh | 0.37508 | 0.37508 | 0.37508 | 0.0 | 14.21 Comm | 0.14083 | 0.14083 | 0.14083 | 0.0 | 5.33 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.04 Other | | 0.1994 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 217 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 : 1626623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626623 -2222.2788 -2222.2788 6894.3343 4182.9581 -2729.908 19229.953 -2222.2788 0 1626700 -2222.3827 -2222.3827 117.88364 160.91681 203.45358 -10.719463 -2222.3827 0 1626800 -2222.3845 -2222.3845 -14.773479 -12.066136 -15.74864 -16.505661 -2222.3845 0 1626900 -2222.3845 -2222.3845 -30.100802 -47.621507 -40.234999 -2.4459009 -2222.3845 0 1627000 -2222.3846 -2222.3846 -3.7868615 -5.4657675 -3.5814941 -2.3133228 -2222.3846 0 1627100 -2222.3846 -2222.3846 1.0125698 0.68233356 0.53966845 1.8157073 -2222.3846 0 1627200 -2222.3846 -2222.3846 0.56835517 1.0673855 0.23673639 0.40094365 -2222.3846 0 1627300 -2222.3846 -2222.3846 0.19140903 0.25297369 0.11722834 0.20402505 -2222.3846 0 1627400 -2222.3846 -2222.3846 -0.027378247 0.033758049 -0.084067484 -0.031825305 -2222.3846 0 1627500 -2222.3846 -2222.3846 -0.0079441784 0.010536952 -0.019648842 -0.014720645 -2222.3846 0 1627600 -2222.3846 -2222.3846 -7.0517899e-05 -1.8827027e-05 -0.00012255661 -7.0170063e-05 -2222.3846 0 1627700 -2222.3846 -2222.3846 4.6657449e-07 7.8494816e-07 -2.2444227e-06 2.859198e-06 -2222.3846 0 1627784 -2222.3846 -2222.3846 8.7872207e-08 1.3385152e-07 2.8607648e-08 1.0115745e-07 -2222.3846 0 Loop time of 2.28586 on 1 procs for 1161 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 = -2222.27880798 -2222.38455265 -2222.38455265 Force two-norm initial, final = 19.7289 1.93912e-10 Force max component initial, final = 18.2361 1.2698e-10 Final line search alpha, max atom move = 1 1.2698e-10 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7114 | 1.7114 | 1.7114 | 0.0 | 74.87 Neigh | 0.305 | 0.305 | 0.305 | 0.0 | 13.34 Comm | 0.081811 | 0.081811 | 0.081811 | 0.0 | 3.58 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Modify | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 0.05 Other | | 0.1861 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 277 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627784 -2220.6427 -2220.6427 9056.3393 2957.4813 -1703.8289 25915.365 -2220.6427 0 1627800 -2220.7996 -2220.7996 -454.60406 -6438.178 837.01326 4237.3526 -2220.7996 0 1627900 -2220.8225 -2220.8225 58.115845 24.740889 23.526631 126.08002 -2220.8225 0 1628000 -2220.8232 -2220.8232 -100.87088 8.3456814 -210.85824 -100.10008 -2220.8232 0 1628100 -2220.8233 -2220.8233 -14.52864 -7.7492889 -24.678192 -11.158438 -2220.8233 0 1628200 -2220.8233 -2220.8233 -3.3814961 -8.0941214 -1.0431005 -1.0072665 -2220.8233 0 1628300 -2220.8233 -2220.8233 -0.76922534 -0.53419481 -1.0164883 -0.75699289 -2220.8233 0 1628400 -2220.8233 -2220.8233 -0.03014706 0.25614436 -0.67591259 0.32932706 -2220.8233 0 1628413 -2220.8233 -2220.8233 0.17892483 -0.013877697 -0.17964281 0.730295 -2220.8233 0 Loop time of 1.70947 on 1 procs for 629 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 = -2220.64265886 -2220.82325756 -2220.82325756 Force two-norm initial, final = 25.9891 0.000886023 Force max component initial, final = 24.585 0.000692735 Final line search alpha, max atom move = 1 0.000692735 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1301 | 1.1301 | 1.1301 | 0.0 | 66.11 Neigh | 0.39298 | 0.39298 | 0.39298 | 0.0 | 22.99 Comm | 0.052404 | 0.052404 | 0.052404 | 0.0 | 3.07 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.04 Other | | 0.1331 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59807 ave 59807 max 59807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59807 Ave neighs/atom = 515.578 Neighbor list builds = 264 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 : 1628413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628413 -2218.8946 -2218.8946 10177.582 1715.844 -874.07494 29690.977 -2218.8946 0 1628500 -2219.1162 -2219.1162 268.66707 437.48294 -228.86721 597.38548 -2219.1162 0 1628600 -2219.1192 -2219.1192 -80.395616 85.620101 -187.68662 -139.12033 -2219.1192 0 1628700 -2219.1193 -2219.1193 31.380925 64.194781 -0.51917195 30.467165 -2219.1193 0 1628800 -2219.1193 -2219.1193 -10.607727 1.0557708 -13.435531 -19.443422 -2219.1193 0 1628900 -2219.1193 -2219.1193 -0.66000655 -1.7723567 -0.13038898 -0.077274009 -2219.1193 0 1629000 -2219.1193 -2219.1193 0.34865965 0.63929452 0.067063781 0.33962066 -2219.1193 0 1629100 -2219.1193 -2219.1193 -2.0238026 -0.63520384 -1.8022285 -3.6339754 -2219.1193 0 1629200 -2219.1193 -2219.1193 -0.069516057 -0.074898664 -0.07000621 -0.063643297 -2219.1193 0 1629300 -2219.1193 -2219.1193 0.019525609 -0.032240591 0.00093061755 0.089886801 -2219.1193 0 1629400 -2219.1193 -2219.1193 -0.01672456 -0.0044724459 0.042871996 -0.08857323 -2219.1193 0 1629500 -2219.1193 -2219.1193 -0.00098641613 0.0090853617 0.020098976 -0.032143586 -2219.1193 0 Loop time of 2.15362 on 1 procs for 1087 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 = -2218.89455523 -2219.11927528 -2219.11927528 Force two-norm initial, final = 29.5584 3.71478e-05 Force max component initial, final = 28.1806 3.05057e-05 Final line search alpha, max atom move = 1 3.05057e-05 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5892 | 1.5892 | 1.5892 | 0.0 | 73.79 Neigh | 0.27133 | 0.27133 | 0.27133 | 0.0 | 12.60 Comm | 0.073121 | 0.073121 | 0.073121 | 0.0 | 3.40 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.05 Other | | 0.2187 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59760 ave 59760 max 59760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59760 Ave neighs/atom = 515.172 Neighbor list builds = 244 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629500 -2217.2021 -2217.2021 10170.953 562.65328 -349.39127 30299.598 -2217.2021 0 1629600 -2217.4281 -2217.4281 245.38009 -57.511895 878.13061 -84.478459 -2217.4281 0 1629700 -2217.4315 -2217.4315 -76.599571 -1.3795831 -89.306472 -139.11266 -2217.4315 0 1629800 -2217.4315 -2217.4315 41.06687 26.091758 57.564008 39.544844 -2217.4315 0 1629900 -2217.4315 -2217.4315 -8.3001051 -12.111964 -2.2716768 -10.516674 -2217.4315 0 1630000 -2217.4315 -2217.4315 0.071294675 -0.7697659 0.68196613 0.3016838 -2217.4315 0 1630100 -2217.4315 -2217.4315 -0.14258706 -0.91023858 0.29403869 0.18843871 -2217.4315 0 1630198 -2217.4315 -2217.4315 0.093562281 0.51323198 -0.033919605 -0.19862553 -2217.4315 0 Loop time of 1.64224 on 1 procs for 698 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 = -2217.20209628 -2217.4315332 -2217.4315332 Force two-norm initial, final = 30.0973 0.000540019 Force max component initial, final = 28.7744 0.000487743 Final line search alpha, max atom move = 1 0.000487743 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1692 | 1.1692 | 1.1692 | 0.0 | 71.19 Neigh | 0.26651 | 0.26651 | 0.26651 | 0.0 | 16.23 Comm | 0.066156 | 0.066156 | 0.066156 | 0.0 | 4.03 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.05 Other | | 0.1394 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59724 ave 59724 max 59724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59724 Ave neighs/atom = 514.862 Neighbor list builds = 187 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630198 -2215.6529 -2215.6529 9500.2493 -352.27699 -76.82282 28929.848 -2215.6529 0 1630200 -2215.6679 -2215.6679 1012.9418 4003.846 4045.7167 -5010.7373 -2215.6679 0 1630300 -2215.8588 -2215.8588 -194.54528 451.13004 -388.72826 -646.03763 -2215.8588 0 1630400 -2215.8594 -2215.8594 15.861806 18.29 -2.7954399 32.090857 -2215.8594 0 1630500 -2215.8595 -2215.8595 1.007453 15.390496 21.63345 -34.001587 -2215.8595 0 1630600 -2215.8595 -2215.8595 -4.1272132 -7.3163636 1.2676598 -6.3329358 -2215.8595 0 1630700 -2215.8595 -2215.8595 -0.56546211 -0.8665069 0.65986117 -1.4897406 -2215.8595 0 1630800 -2215.8595 -2215.8595 0.33244178 -0.11095533 0.58527255 0.52300811 -2215.8595 0 1630900 -2215.8595 -2215.8595 -0.32458006 -0.2112525 -0.17642311 -0.58606459 -2215.8595 0 1631000 -2215.8595 -2215.8595 -0.0063315491 -0.0052261125 -0.0055111936 -0.0082573413 -2215.8595 0 1631100 -2215.8595 -2215.8595 -0.00037383629 -0.0011292349 0.0009934693 -0.00098574323 -2215.8595 0 1631181 -2215.8595 -2215.8595 1.9571515e-05 2.3154145e-05 1.9581885e-05 1.5978515e-05 -2215.8595 0 Loop time of 2.13073 on 1 procs for 983 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 = -2215.65286458 -2215.85947628 -2215.85947628 Force two-norm initial, final = 28.7141 3.38023e-08 Force max component initial, final = 27.4899 2.20167e-08 Final line search alpha, max atom move = 1 2.20167e-08 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5604 | 1.5604 | 1.5604 | 0.0 | 73.23 Neigh | 0.27499 | 0.27499 | 0.27499 | 0.0 | 12.91 Comm | 0.082437 | 0.082437 | 0.082437 | 0.0 | 3.87 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.05 Other | | 0.2115 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59732 ave 59732 max 59732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59732 Ave neighs/atom = 514.931 Neighbor list builds = 267 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631181 -2214.2827 -2214.2827 8604.2112 -761.30987 92.234217 26481.709 -2214.2827 0 1631200 -2214.4332 -2214.4332 -4553.4 -4250.6091 -8474.2235 -935.36759 -2214.4332 0 1631300 -2214.4539 -2214.4539 -191.45016 456.19657 -22.154922 -1008.3921 -2214.4539 0 1631400 -2214.4543 -2214.4543 -57.636555 -68.100779 -126.15514 21.346251 -2214.4543 0 1631500 -2214.4544 -2214.4544 -8.8325593 -6.559434 -9.916354 -10.02189 -2214.4544 0 1631600 -2214.4544 -2214.4544 -0.75429821 -0.31401529 -0.8626496 -1.0862297 -2214.4544 0 1631700 -2214.4544 -2214.4544 1.3460178 1.1139885 0.7497358 2.1743291 -2214.4544 0 1631800 -2214.4544 -2214.4544 0.45463266 0.77763864 0.71040454 -0.1241452 -2214.4544 0 1631900 -2214.4544 -2214.4544 -0.16166232 0.82748584 -0.9744209 -0.33805192 -2214.4544 0 1632000 -2214.4544 -2214.4544 -1.0310363 0.12693589 -2.0952794 -1.1247654 -2214.4544 0 1632100 -2214.4544 -2214.4544 -0.41022006 -0.40262308 -0.040718597 -0.78731851 -2214.4544 0 1632184 -2214.4544 -2214.4544 -0.042814203 -0.12452209 0.043505076 -0.047425593 -2214.4544 0 Loop time of 2.55561 on 1 procs for 1003 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 = -2214.28269959 -2214.45439833 -2214.45439833 Force two-norm initial, final = 26.2697 0.000182023 Force max component initial, final = 25.1782 0.000118466 Final line search alpha, max atom move = 1 0.000118466 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8523 | 1.8523 | 1.8523 | 0.0 | 72.48 Neigh | 0.3893 | 0.3893 | 0.3893 | 0.0 | 15.23 Comm | 0.11073 | 0.11073 | 0.11073 | 0.0 | 4.33 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0011687 | 0.0011687 | 0.0011687 | 0.0 | 0.05 Other | | 0.2018 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59752 ave 59752 max 59752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59752 Ave neighs/atom = 515.103 Neighbor list builds = 255 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632184 -2213.1022 -2213.1022 7506.4663 -1078.2328 201.8875 23395.744 -2213.1022 0 1632200 -2213.217 -2213.217 -1148.0717 -739.11082 -1404.618 -1300.4863 -2213.217 0 1632300 -2213.2353 -2213.2353 -1084.5702 -1238.0626 -717.13883 -1298.5091 -2213.2353 0 1632400 -2213.2359 -2213.2359 -158.70059 -153.67259 -229.94795 -92.481224 -2213.2359 0 1632500 -2213.2359 -2213.2359 0.54924011 2.2923953 1.2380713 -1.8827463 -2213.2359 0 1632600 -2213.236 -2213.236 1.0983434 2.3634001 0.16753482 0.76409532 -2213.236 0 1632700 -2213.236 -2213.236 2.0811856 0.026716307 3.5756534 2.6411871 -2213.236 0 1632800 -2213.236 -2213.236 -0.22752615 -0.16580178 -0.23468244 -0.28209423 -2213.236 0 1632900 -2213.236 -2213.236 0.0057562273 -0.030750664 0.086736671 -0.038717325 -2213.236 0 1633000 -2213.236 -2213.236 0.00014083241 0.00012466459 0.00023400255 6.3830079e-05 -2213.236 0 1633100 -2213.236 -2213.236 1.1018974e-05 1.0197565e-05 1.098954e-05 1.1869817e-05 -2213.236 0 1633147 -2213.236 -2213.236 -4.4119077e-07 -4.4243013e-07 -6.397351e-07 -2.4140707e-07 -2213.236 0 Loop time of 2.32258 on 1 procs for 963 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 = -2213.10216105 -2213.23595289 -2213.23595289 Force two-norm initial, final = 23.2051 1.08308e-09 Force max component initial, final = 22.2561 6.08841e-10 Final line search alpha, max atom move = 1 6.08841e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5634 | 1.5634 | 1.5634 | 0.0 | 67.31 Neigh | 0.47556 | 0.47556 | 0.47556 | 0.0 | 20.48 Comm | 0.088518 | 0.088518 | 0.088518 | 0.0 | 3.81 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.05 Other | | 0.1938 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59710 ave 59710 max 59710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59710 Ave neighs/atom = 514.741 Neighbor list builds = 308 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633147 -2212.11 -2212.11 6281.0535 -1265.6638 242.01887 19866.805 -2212.11 0 1633200 -2212.2045 -2212.2045 -531.95557 631.39681 -1665.884 -561.37955 -2212.2045 0 1633300 -2212.2078 -2212.2078 -118.74264 -139.99343 -58.062998 -158.17149 -2212.2078 0 1633400 -2212.2078 -2212.2078 -2.898377 -0.50519517 -4.221232 -3.968704 -2212.2078 0 1633500 -2212.2078 -2212.2078 1.4241274 3.3638942 -1.9067467 2.8152346 -2212.2078 0 1633600 -2212.2078 -2212.2078 -0.6962283 -1.0260755 -0.48491444 -0.57769496 -2212.2078 0 1633700 -2212.2078 -2212.2078 0.2392866 -0.58929536 -0.034721611 1.3418768 -2212.2078 0 1633800 -2212.2078 -2212.2078 0.017736208 0.015196473 0.023645023 0.014367129 -2212.2078 0 1633900 -2212.2078 -2212.2078 -0.00048109966 -0.001835204 -0.0014705007 0.0018624057 -2212.2078 0 1634000 -2212.2078 -2212.2078 3.45062e-05 3.4240988e-05 3.1815511e-05 3.7462101e-05 -2212.2078 0 1634029 -2212.2078 -2212.2078 -9.9824774e-07 -1.3549138e-05 3.0083986e-06 7.545996e-06 -2212.2078 0 Loop time of 1.96453 on 1 procs for 882 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 = -2212.10995606 -2212.20784289 -2212.20784289 Force two-norm initial, final = 19.7213 1.50839e-08 Force max component initial, final = 18.9084 1.29017e-08 Final line search alpha, max atom move = 1 1.29017e-08 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3705 | 1.3705 | 1.3705 | 0.0 | 69.76 Neigh | 0.29891 | 0.29891 | 0.29891 | 0.0 | 15.22 Comm | 0.11233 | 0.11233 | 0.11233 | 0.0 | 5.72 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.05 Other | | 0.1815 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59672 ave 59672 max 59672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59672 Ave neighs/atom = 514.414 Neighbor list builds = 196 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634029 -2211.2967 -2211.2967 5127.5575 -1248.5454 249.25861 16381.959 -2211.2967 0 1634100 -2211.3624 -2211.3624 95.214323 -2.2377029 59.921592 227.95908 -2211.3624 0 1634200 -2211.3643 -2211.3643 13.575136 25.589058 -13.278926 28.415275 -2211.3643 0 1634300 -2211.3643 -2211.3643 -5.6569371 -18.155038 4.7834356 -3.599209 -2211.3643 0 1634400 -2211.3643 -2211.3643 0.73530089 0.61297 1.0360725 0.5568602 -2211.3643 0 1634500 -2211.3643 -2211.3643 0.20158456 -0.88512769 1.1095109 0.38037047 -2211.3643 0 1634580 -2211.3643 -2211.3643 -0.14521001 -0.19477905 -0.069793785 -0.1710572 -2211.3643 0 Loop time of 1.20661 on 1 procs for 551 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 = -2211.29674242 -2211.36432776 -2211.36432776 Force two-norm initial, final = 16.2719 0.000265082 Force max component initial, final = 15.5983 0.000185536 Final line search alpha, max atom move = 1 0.000185536 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82309 | 0.82309 | 0.82309 | 0.0 | 68.22 Neigh | 0.22048 | 0.22048 | 0.22048 | 0.0 | 18.27 Comm | 0.047363 | 0.047363 | 0.047363 | 0.0 | 3.93 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.06 Other | | 0.1148 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 184 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634580 -2210.6549 -2210.6549 3998.9615 -1137.5805 164.99638 12969.469 -2210.6549 0 1634600 -2210.6933 -2210.6933 -480.95573 356.07635 -590.10523 -1208.8383 -2210.6933 0 1634700 -2210.6975 -2210.6975 -287.02636 -180.62304 -569.5511 -110.90493 -2210.6975 0 1634800 -2210.6979 -2210.6979 1.4964903 -14.28304 3.1449991 15.627512 -2210.6979 0 1634900 -2210.6979 -2210.6979 -0.98786503 -0.46932491 -5.0735473 2.5792771 -2210.6979 0 1635000 -2210.6979 -2210.6979 -2.153226 -0.75359897 -5.3860206 -0.32005848 -2210.6979 0 1635100 -2210.6979 -2210.6979 0.34160031 0.5837077 0.61831515 -0.17722194 -2210.6979 0 1635200 -2210.6979 -2210.6979 0.55349455 1.1645482 0.75536927 -0.25943383 -2210.6979 0 1635300 -2210.6979 -2210.6979 -0.18106577 0.81416206 -0.20939357 -1.1479658 -2210.6979 0 1635400 -2210.6979 -2210.6979 0.064135097 -0.01397939 0.11195408 0.094430605 -2210.6979 0 1635500 -2210.6979 -2210.6979 0.035657123 0.12874337 -0.067656657 0.045884659 -2210.6979 0 1635600 -2210.6979 -2210.6979 0.038206354 -0.04250532 0.091249852 0.06587453 -2210.6979 0 1635700 -2210.6979 -2210.6979 -0.080241535 -0.15379044 -0.072448821 -0.014485348 -2210.6979 0 1635800 -2210.6979 -2210.6979 0.00012529858 0.00011563925 0.00051829496 -0.00025803847 -2210.6979 0 1635900 -2210.6979 -2210.6979 0.00014198791 0.0002118645 7.6607251e-05 0.00013749197 -2210.6979 0 1636000 -2210.6979 -2210.6979 1.581738e-06 9.2151274e-07 2.019789e-06 1.8039122e-06 -2210.6979 0 1636063 -2210.6979 -2210.6979 4.3661564e-07 7.0800605e-07 3.03618e-07 2.9822287e-07 -2210.6979 0 Loop time of 2.95653 on 1 procs for 1483 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 = -2210.65493714 -2210.69786554 -2210.69786554 Force two-norm initial, final = 12.8908 8.4877e-10 Force max component initial, final = 12.3535 6.74597e-10 Final line search alpha, max atom move = 1 6.74597e-10 Iterations, force evaluations = 1483 2966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2409 | 2.2409 | 2.2409 | 0.0 | 75.80 Neigh | 0.25249 | 0.25249 | 0.25249 | 0.0 | 8.54 Comm | 0.13795 | 0.13795 | 0.13795 | 0.0 | 4.67 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.01 Modify | 0.0017743 | 0.0017743 | 0.0017743 | 0.0 | 0.06 Other | | 0.323 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59622 ave 59622 max 59622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59622 Ave neighs/atom = 513.983 Neighbor list builds = 181 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636063 -2210.1758 -2210.1758 2944.0211 -904.80174 96.019886 9640.8453 -2210.1758 0 1636100 -2210.1986 -2210.1986 -75.773338 -52.091476 -85.172552 -90.055985 -2210.1986 0 1636200 -2210.2 -2210.2 -8.6757928 -11.12191 -0.8147924 -14.090676 -2210.2 0 1636300 -2210.2 -2210.2 -4.5435723 2.9305851 -0.62886806 -15.932434 -2210.2 0 1636400 -2210.2 -2210.2 0.025720486 2.4105185 -2.4944355 0.16107854 -2210.2 0 1636500 -2210.2 -2210.2 1.4701283 3.6569601 -2.7492071 3.502632 -2210.2 0 1636583 -2210.2 -2210.2 0.56377012 1.3793033 -0.0042038751 0.31621089 -2210.2 0 Loop time of 1.20907 on 1 procs for 520 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 = -2210.17576267 -2210.20004674 -2210.20004674 Force two-norm initial, final = 9.58812 0.00145823 Force max component initial, final = 9.18566 0.0013145 Final line search alpha, max atom move = 1 0.0013145 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82739 | 0.82739 | 0.82739 | 0.0 | 68.43 Neigh | 0.22643 | 0.22643 | 0.22643 | 0.0 | 18.73 Comm | 0.057365 | 0.057365 | 0.057365 | 0.0 | 4.74 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.05 Other | | 0.09713 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59633 ave 59633 max 59633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59633 Ave neighs/atom = 514.078 Neighbor list builds = 166 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636583 -2209.8534 -2209.8534 1928.8528 -703.79912 71.037294 6419.3202 -2209.8534 0 1636600 -2209.863 -2209.863 -363.62831 -351.32153 -466.67088 -272.8925 -2209.863 0 1636700 -2209.8645 -2209.8645 107.43193 73.376414 221.90459 27.014783 -2209.8645 0 1636800 -2209.8645 -2209.8645 -5.4636539 4.3143041 -5.3407199 -15.364546 -2209.8645 0 1636900 -2209.8645 -2209.8645 -3.2660244 -1.002967 -5.6879896 -3.1071167 -2209.8645 0 1637000 -2209.8645 -2209.8645 -0.39213418 0.18482715 0.36271611 -1.7239458 -2209.8645 0 1637100 -2209.8645 -2209.8645 -0.93881782 -1.815178 -1.2563692 0.2550938 -2209.8645 0 1637200 -2209.8645 -2209.8645 -0.028984421 -0.064608762 0.037791791 -0.060136293 -2209.8645 0 1637300 -2209.8645 -2209.8645 -0.018767962 0.11442733 -0.12647906 -0.044252159 -2209.8645 0 1637400 -2209.8645 -2209.8645 0.00034078165 9.039954e-05 0.0017942743 -0.00086232887 -2209.8645 0 1637500 -2209.8645 -2209.8645 1.5686484e-05 9.421125e-05 1.7222055e-05 -6.4373854e-05 -2209.8645 0 1637600 -2209.8645 -2209.8645 2.6884445e-05 4.4426123e-05 4.09555e-05 -4.7282882e-06 -2209.8645 0 1637613 -2209.8645 -2209.8645 -2.4841156e-06 -6.2181926e-06 -1.3207228e-06 8.6568624e-08 -2209.8645 0 Loop time of 2.0822 on 1 procs for 1030 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 = -2209.85341479 -2209.86453927 -2209.86453927 Force two-norm initial, final = 6.3983 1.00442e-08 Force max component initial, final = 6.11759 5.92688e-09 Final line search alpha, max atom move = 1 5.92688e-09 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5446 | 1.5446 | 1.5446 | 0.0 | 74.18 Neigh | 0.24501 | 0.24501 | 0.24501 | 0.0 | 11.77 Comm | 0.098496 | 0.098496 | 0.098496 | 0.0 | 4.73 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 0.06 Other | | 0.1926 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 218 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637613 -2209.6829 -2209.6829 1117.4687 -212.38053 89.06751 3475.7191 -2209.6829 0 1637700 -2209.6861 -2209.6861 -11.703988 -97.60371 111.89837 -49.406621 -2209.6861 0 1637800 -2209.6862 -2209.6862 -4.3264969 -0.34402642 6.0331128 -18.668577 -2209.6862 0 1637900 -2209.6862 -2209.6862 -4.1311073 -4.8268362 -9.5498007 1.983315 -2209.6862 0 1638000 -2209.6862 -2209.6862 -0.77819458 -0.89360368 -0.63758057 -0.80339949 -2209.6862 0 1638100 -2209.6862 -2209.6862 -0.081113423 1.3940731 -1.0129447 -0.62446872 -2209.6862 0 1638185 -2209.6862 -2209.6862 -0.061798708 -0.1135852 -0.35259796 0.28078704 -2209.6862 0 Loop time of 1.29258 on 1 procs for 572 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 = -2209.68286706 -2209.6862197 -2209.6862197 Force two-norm initial, final = 3.45169 0.000449857 Force max component initial, final = 3.31284 0.0003361 Final line search alpha, max atom move = 1 0.0003361 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88771 | 0.88771 | 0.88771 | 0.0 | 68.68 Neigh | 0.24448 | 0.24448 | 0.24448 | 0.0 | 18.91 Comm | 0.057187 | 0.057187 | 0.057187 | 0.0 | 4.42 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.05 Other | | 0.1024 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 191 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 : 1638185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638185 -2209.6625 -2209.6625 169.39048 12.579425 22.666719 472.9253 -2209.6625 0 1638200 -2209.6627 -2209.6627 -140.38798 -89.191427 -187.00919 -144.96334 -2209.6627 0 1638300 -2209.6627 -2209.6627 -0.92037675 -1.7104073 -14.399778 13.349055 -2209.6627 0 1638400 -2209.6627 -2209.6627 0.43428836 1.7897598 0.33032474 -0.81721944 -2209.6627 0 1638500 -2209.6627 -2209.6627 -0.013836212 0.077223568 0.020010472 -0.13874268 -2209.6627 0 1638552 -2209.6627 -2209.6627 0.015302944 -0.039538429 0.089153414 -0.0037061545 -2209.6627 0 Loop time of 0.897904 on 1 procs for 367 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 = -2209.66251193 -2209.66274294 -2209.66274294 Force two-norm initial, final = 0.515689 9.49633e-05 Force max component initial, final = 0.450801 8.49837e-05 Final line search alpha, max atom move = 1 8.49837e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62712 | 0.62712 | 0.62712 | 0.0 | 69.84 Neigh | 0.16434 | 0.16434 | 0.16434 | 0.0 | 18.30 Comm | 0.028256 | 0.028256 | 0.028256 | 0.0 | 3.15 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.05 Other | | 0.07769 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638552 -2209.7916 -2209.7916 -733.49441 250.40344 -63.655689 -2387.231 -2209.7916 0 1638600 -2209.7933 -2209.7933 24.153656 110.75039 80.496669 -118.78609 -2209.7933 0 1638700 -2209.7934 -2209.7934 -52.263877 -32.938468 -53.249172 -70.60399 -2209.7934 0 1638800 -2209.7934 -2209.7934 -14.150264 37.538095 6.9294004 -86.918288 -2209.7934 0 1638900 -2209.7934 -2209.7934 0.15565436 0.18560307 0.06277943 0.21858059 -2209.7934 0 1639000 -2209.7934 -2209.7934 -0.0054888675 -0.053124068 0.022258454 0.014399011 -2209.7934 0 1639100 -2209.7934 -2209.7934 -9.4887969e-05 -0.001493431 -9.9154558e-05 0.0013079217 -2209.7934 0 1639200 -2209.7934 -2209.7934 1.8809872e-05 -7.5005987e-05 5.0544554e-05 8.089105e-05 -2209.7934 0 1639300 -2209.7934 -2209.7934 -9.5827962e-07 -9.4167947e-07 -9.8676756e-07 -9.4639183e-07 -2209.7934 0 1639371 -2209.7934 -2209.7934 -4.4731713e-08 7.4344383e-09 -7.5400374e-08 -6.6229204e-08 -2209.7934 0 Loop time of 2.31289 on 1 procs for 819 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 = -2209.79157574 -2209.79337747 -2209.79337747 Force two-norm initial, final = 2.38764 2.61761e-10 Force max component initial, final = 2.27558 7.18703e-11 Final line search alpha, max atom move = 1 7.18703e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8158 | 1.8158 | 1.8158 | 0.0 | 78.51 Neigh | 0.24273 | 0.24273 | 0.24273 | 0.0 | 10.49 Comm | 0.088792 | 0.088792 | 0.088792 | 0.0 | 3.84 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.04 Other | | 0.1643 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 160 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639371 -2210.0715 -2210.0715 -1618.8585 493.06854 -84.831168 -5264.8129 -2210.0715 0 1639400 -2210.0788 -2210.0788 -86.265785 -68.361579 -795.752 605.31623 -2210.0788 0 1639500 -2210.0795 -2210.0795 -26.822551 -34.808138 14.040896 -59.700411 -2210.0795 0 1639600 -2210.0795 -2210.0795 7.023079 39.331715 -19.376381 1.1139033 -2210.0795 0 1639700 -2210.0795 -2210.0795 -1.4789587 -0.084016552 -2.5780263 -1.7748332 -2210.0795 0 1639800 -2210.0795 -2210.0795 -1.2601983 -0.60994012 -0.56547856 -2.6051764 -2210.0795 0 1639900 -2210.0795 -2210.0795 0.0091907776 -0.39280936 0.28875034 0.13163135 -2210.0795 0 1640000 -2210.0795 -2210.0795 -0.001088758 -0.001885917 -0.0018624055 0.00048204855 -2210.0795 0 1640100 -2210.0795 -2210.0795 -6.4368976e-07 -1.6542062e-06 -2.3344224e-06 2.0575593e-06 -2210.0795 0 1640176 -2210.0795 -2210.0795 -1.6052048e-07 -2.9056632e-07 -1.7793375e-08 -1.7320175e-07 -2210.0795 0 Loop time of 1.55181 on 1 procs for 805 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.07153311 -2210.07948174 -2210.07948174 Force two-norm initial, final = 5.23497 3.67519e-10 Force max component initial, final = 5.01829 2.76922e-10 Final line search alpha, max atom move = 1 2.76922e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1035 | 1.1035 | 1.1035 | 0.0 | 71.11 Neigh | 0.24865 | 0.24865 | 0.24865 | 0.0 | 16.02 Comm | 0.060102 | 0.060102 | 0.060102 | 0.0 | 3.87 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.06 Other | | 0.1385 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 198 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640176 -2210.5067 -2210.5067 -2477.1563 684.89734 -87.084317 -8029.2819 -2210.5067 0 1640200 -2210.5231 -2210.5231 482.82261 -580.13637 23.606353 2004.9978 -2210.5231 0 1640300 -2210.5252 -2210.5252 -42.094191 -0.91602269 -59.445008 -65.921541 -2210.5252 0 1640400 -2210.5253 -2210.5253 -1.4662459 11.274633 -11.671084 -4.0022862 -2210.5253 0 1640500 -2210.5253 -2210.5253 4.8470681 3.8599563 1.3301949 9.351053 -2210.5253 0 1640600 -2210.5253 -2210.5253 1.8895766 2.2457459 2.8521374 0.57084666 -2210.5253 0 1640700 -2210.5253 -2210.5253 -0.22279048 -0.89852802 0.75040945 -0.52025286 -2210.5253 0 1640800 -2210.5253 -2210.5253 -0.14695296 -0.44162742 -0.070815904 0.071584434 -2210.5253 0 1640900 -2210.5253 -2210.5253 0.41456776 0.24266608 0.48467984 0.51635736 -2210.5253 0 1640904 -2210.5253 -2210.5253 0.35203512 0.39807312 0.2080764 0.44995585 -2210.5253 0 Loop time of 1.56012 on 1 procs for 728 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 = -2210.50665068 -2210.52528607 -2210.52528607 Force two-norm initial, final = 7.97569 0.000608115 Force max component initial, final = 7.65231 0.000428829 Final line search alpha, max atom move = 1 0.000428829 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1504 | 1.1504 | 1.1504 | 0.0 | 73.74 Neigh | 0.18743 | 0.18743 | 0.18743 | 0.0 | 12.01 Comm | 0.070118 | 0.070118 | 0.070118 | 0.0 | 4.49 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.06 Other | | 0.1511 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59622 ave 59622 max 59622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59622 Ave neighs/atom = 513.983 Neighbor list builds = 152 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640904 -2211.1035 -2211.1035 -3324.2761 893.68518 -137.45297 -10729.061 -2211.1035 0 1641000 -2211.137 -2211.137 58.799672 133.51628 -81.839626 124.72237 -2211.137 0 1641100 -2211.1374 -2211.1374 16.694514 62.208465 -11.769419 -0.35550332 -2211.1374 0 1641200 -2211.1374 -2211.1374 -5.1675646 3.4582761 -12.145155 -6.8158145 -2211.1374 0 1641300 -2211.1374 -2211.1374 -3.1742906 5.4014432 -19.694347 4.7700321 -2211.1374 0 1641400 -2211.1374 -2211.1374 -0.10463575 0.1182101 -0.25431295 -0.1778044 -2211.1374 0 1641500 -2211.1374 -2211.1374 0.089277005 0.14345566 0.15679266 -0.03241731 -2211.1374 0 1641600 -2211.1374 -2211.1374 -0.035842694 -0.1013598 -0.12747679 0.12130851 -2211.1374 0 1641661 -2211.1374 -2211.1374 -0.0094764565 -0.016943511 -0.011020163 -0.00046569567 -2211.1374 0 Loop time of 1.75988 on 1 procs for 757 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 = -2211.10350174 -2211.13744773 -2211.13744773 Force two-norm initial, final = 10.6578 2.04358e-05 Force max component initial, final = 10.2233 1.61401e-05 Final line search alpha, max atom move = 1 1.61401e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3479 | 1.3479 | 1.3479 | 0.0 | 76.59 Neigh | 0.19973 | 0.19973 | 0.19973 | 0.0 | 11.35 Comm | 0.057941 | 0.057941 | 0.057941 | 0.0 | 3.29 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.05 Other | | 0.1533 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59633 ave 59633 max 59633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59633 Ave neighs/atom = 514.078 Neighbor list builds = 182 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641661 -2211.8694 -2211.8694 -4256.9714 937.06005 -238.35073 -13469.624 -2211.8694 0 1641700 -2211.9201 -2211.9201 -466.92639 -2652.6348 605.03862 646.81701 -2211.9201 0 1641800 -2211.9234 -2211.9234 19.100356 20.817094 92.090073 -55.6061 -2211.9234 0 1641900 -2211.9236 -2211.9236 -21.921468 -28.81949 -21.682079 -15.262835 -2211.9236 0 1642000 -2211.9236 -2211.9236 -12.349144 -27.424191 -7.8054606 -1.81778 -2211.9236 0 1642100 -2211.9236 -2211.9236 -0.97390966 -10.330106 -0.96145244 8.3698296 -2211.9236 0 1642200 -2211.9236 -2211.9236 -0.056566562 -0.21287831 0.34466709 -0.30148846 -2211.9236 0 1642264 -2211.9236 -2211.9236 -0.043797087 0.023193023 -0.026901107 -0.12768318 -2211.9236 0 Loop time of 1.64069 on 1 procs for 603 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 = -2211.86937202 -2211.92360167 -2211.92360167 Force two-norm initial, final = 13.3659 0.000217717 Force max component initial, final = 12.8312 0.000121631 Final line search alpha, max atom move = 1 0.000121631 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0816 | 1.0816 | 1.0816 | 0.0 | 65.92 Neigh | 0.3575 | 0.3575 | 0.3575 | 0.0 | 21.79 Comm | 0.052567 | 0.052567 | 0.052567 | 0.0 | 3.20 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.04 Other | | 0.1482 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 222 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642264 -2212.8129 -2212.8129 -5075.3113 1016.9674 -214.95112 -16027.95 -2212.8129 0 1642300 -2212.8854 -2212.8854 -3029.7734 -2595.7818 -4359.9705 -2133.5678 -2212.8854 0 1642400 -2212.8915 -2212.8915 -51.744245 -103.93682 62.952221 -114.24813 -2212.8915 0 1642500 -2212.8917 -2212.8917 16.561117 34.310284 35.814282 -20.441215 -2212.8917 0 1642600 -2212.8917 -2212.8917 2.2341844 -2.8994095 -11.423508 21.025471 -2212.8917 0 1642700 -2212.8917 -2212.8917 -0.040206606 -1.0355229 0.96193157 -0.047028492 -2212.8917 0 1642723 -2212.8917 -2212.8917 0.28740616 0.29401149 0.504556 0.063650975 -2212.8917 0 Loop time of 1.1983 on 1 procs for 459 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 = -2212.81290268 -2212.89166928 -2212.89166928 Force two-norm initial, final = 15.9051 0.000814262 Force max component initial, final = 15.2631 0.000480305 Final line search alpha, max atom move = 1 0.000480305 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73708 | 0.73708 | 0.73708 | 0.0 | 61.51 Neigh | 0.31227 | 0.31227 | 0.31227 | 0.0 | 26.06 Comm | 0.044253 | 0.044253 | 0.044253 | 0.0 | 3.69 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.09 Other | | 0.1035 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 206 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 : 1642723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642723 -2213.94 -2213.94 -5944.2445 930.56386 -206.33916 -18556.958 -2213.94 0 1642800 -2214.0453 -2214.0453 18.187233 945.45343 -750.96485 -139.92688 -2214.0453 0 1642900 -2214.0477 -2214.0477 -118.40494 -29.443937 -84.505892 -241.26498 -2214.0477 0 1643000 -2214.0478 -2214.0478 4.3901262 18.854225 0.87259111 -6.5564371 -2214.0478 0 1643100 -2214.0478 -2214.0478 -14.40955 -11.576443 -25.032334 -6.6198717 -2214.0478 0 1643200 -2214.0478 -2214.0478 2.7457844 6.645781 6.6478936 -5.0563213 -2214.0478 0 1643300 -2214.0478 -2214.0478 0.17288829 0.11268068 0.58776257 -0.18177838 -2214.0478 0 1643310 -2214.0478 -2214.0478 0.54281462 1.4459355 -0.25068421 0.43319256 -2214.0478 0 Loop time of 1.30965 on 1 procs for 587 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 = -2213.9399927 -2214.04783363 -2214.04783363 Force two-norm initial, final = 18.4043 0.00153042 Force max component initial, final = 17.6642 0.00137564 Final line search alpha, max atom move = 1 0.00137564 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85829 | 0.85829 | 0.85829 | 0.0 | 65.54 Neigh | 0.27484 | 0.27484 | 0.27484 | 0.0 | 20.99 Comm | 0.06841 | 0.06841 | 0.06841 | 0.0 | 5.22 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.05 Other | | 0.1073 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 230 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 : 1643310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643310 -2215.2539 -2215.2539 -6756.5353 756.81239 -189.08586 -20837.332 -2215.2539 0 1643400 -2215.3907 -2215.3907 -2907.3082 -3990.2217 -1700.6556 -3031.0472 -2215.3907 0 1643500 -2215.3927 -2215.3927 -53.136275 16.196956 -36.894662 -138.71112 -2215.3927 0 1643600 -2215.3927 -2215.3927 -48.805451 -56.416963 -70.626198 -19.373193 -2215.3927 0 1643700 -2215.3928 -2215.3928 16.003439 11.406838 11.926425 24.677054 -2215.3928 0 1643800 -2215.3928 -2215.3928 -0.63006278 -0.8843406 -0.42531378 -0.58053398 -2215.3928 0 1643900 -2215.3928 -2215.3928 -0.017353431 -0.029315734 -0.008693975 -0.014050583 -2215.3928 0 1644000 -2215.3928 -2215.3928 -0.0520779 -0.072978532 -0.067254993 -0.016000176 -2215.3928 0 1644100 -2215.3928 -2215.3928 1.6531059e-05 0.00015005174 0.00035678421 -0.00045724277 -2215.3928 0 1644200 -2215.3928 -2215.3928 6.2214215e-06 1.1184345e-06 1.6704568e-05 8.4126183e-07 -2215.3928 0 1644218 -2215.3928 -2215.3928 -6.4251145e-07 -1.2168203e-06 -1.2137955e-06 5.0308138e-07 -2215.3928 0 Loop time of 1.89456 on 1 procs for 908 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 = -2215.25389759 -2215.39275844 -2215.39275844 Force two-norm initial, final = 20.6629 2.30602e-09 Force max component initial, final = 19.8255 1.15703e-09 Final line search alpha, max atom move = 1 1.15703e-09 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3528 | 1.3528 | 1.3528 | 0.0 | 71.40 Neigh | 0.26572 | 0.26572 | 0.26572 | 0.0 | 14.03 Comm | 0.080824 | 0.080824 | 0.080824 | 0.0 | 4.27 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.06 Other | | 0.1939 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 204 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644218 -2216.7435 -2216.7435 -7479.1104 385.98955 -1.8156736 -22821.505 -2216.7435 0 1644300 -2216.9114 -2216.9114 -872.54246 -617.3944 -1144.7834 -855.44963 -2216.9114 0 1644400 -2216.9129 -2216.9129 37.256757 25.139815 43.127516 43.502939 -2216.9129 0 1644500 -2216.913 -2216.913 -20.587321 16.959044 -6.3799202 -72.341088 -2216.913 0 1644600 -2216.913 -2216.913 1.177944 1.6198106 0.82032021 1.0937011 -2216.913 0 1644700 -2216.913 -2216.913 -0.11359729 0.2437462 -0.53226255 -0.052275534 -2216.913 0 1644800 -2216.913 -2216.913 0.016674981 0.046079029 0.20107953 -0.19713361 -2216.913 0 1644816 -2216.913 -2216.913 -0.0062064284 -0.048924067 0.4987259 -0.46842111 -2216.913 0 Loop time of 2.01253 on 1 procs for 598 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 = -2216.74346533 -2216.9130075 -2216.9130075 Force two-norm initial, final = 22.6223 0.000659806 Force max component initial, final = 21.7019 0.000474018 Final line search alpha, max atom move = 1 0.000474018 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2931 | 1.2931 | 1.2931 | 0.0 | 64.25 Neigh | 0.41529 | 0.41529 | 0.41529 | 0.0 | 20.64 Comm | 0.11147 | 0.11147 | 0.11147 | 0.0 | 5.54 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.018415 | 0.018415 | 0.018415 | 0.0 | 0.92 Other | | 0.1741 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 270 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 : 1644816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644816 -2218.3769 -2218.3769 -7968.9949 -175.52457 193.21649 -23924.677 -2218.3769 0 1644900 -2218.5643 -2218.5643 390.04191 -871.43199 1091.2111 950.34663 -2218.5643 0 1645000 -2218.5683 -2218.5683 -29.037696 -12.286437 -79.942408 5.115757 -2218.5683 0 1645100 -2218.5684 -2218.5684 -7.9304572 -0.96761749 -0.61407526 -22.209679 -2218.5684 0 1645200 -2218.5684 -2218.5684 2.1998243 -10.46495 10.251813 6.8126098 -2218.5684 0 1645300 -2218.5684 -2218.5684 -0.28395358 -0.40909054 -0.17785229 -0.26491791 -2218.5684 0 1645400 -2218.5684 -2218.5684 -0.058770013 -0.022206248 -0.013210838 -0.14089295 -2218.5684 0 1645500 -2218.5684 -2218.5684 0.29028492 0.27887786 0.43950888 0.15246803 -2218.5684 0 1645600 -2218.5684 -2218.5684 0.004242532 0.0095304413 0.010393436 -0.0071962813 -2218.5684 0 1645621 -2218.5684 -2218.5684 0.00016374705 0.0001811157 0.00012568062 0.00018444482 -2218.5684 0 Loop time of 2.26733 on 1 procs for 805 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 = -2218.37691971 -2218.56837391 -2218.56837391 Force two-norm initial, final = 23.7365 3.46512e-07 Force max component initial, final = 22.738 1.75306e-07 Final line search alpha, max atom move = 1 1.75306e-07 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5292 | 1.5292 | 1.5292 | 0.0 | 67.44 Neigh | 0.47924 | 0.47924 | 0.47924 | 0.0 | 21.14 Comm | 0.065518 | 0.065518 | 0.065518 | 0.0 | 2.89 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.05 Other | | 0.1922 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 270 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645621 -2220.0801 -2220.0801 -8172.3678 -1050.1298 529.36363 -23996.337 -2220.0801 0 1645700 -2220.272 -2220.272 270.05985 334.01412 799.55275 -323.38733 -2220.272 0 1645800 -2220.2758 -2220.2758 -31.570874 168.10554 -63.371008 -199.44715 -2220.2758 0 1645900 -2220.2759 -2220.2759 -12.882624 3.3310074 37.535989 -79.514868 -2220.2759 0 1646000 -2220.2759 -2220.2759 0.77167377 0.48835489 1.099107 0.72755944 -2220.2759 0 1646100 -2220.2759 -2220.2759 -0.07163457 -0.14137498 -0.038845181 -0.034683548 -2220.2759 0 1646195 -2220.2759 -2220.2759 0.0012450604 0.0020766713 0.001679659 -2.1149124e-05 -2220.2759 0 Loop time of 1.18777 on 1 procs for 574 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 = -2220.0800792 -2220.27588518 -2220.27588518 Force two-norm initial, final = 23.8493 1.11303e-05 Force max component initial, final = 22.7927 2.20004e-06 Final line search alpha, max atom move = 1 2.20004e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7796 | 0.7796 | 0.7796 | 0.0 | 65.64 Neigh | 0.2436 | 0.2436 | 0.2436 | 0.0 | 20.51 Comm | 0.048467 | 0.048467 | 0.048467 | 0.0 | 4.08 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.05 Other | | 0.1153 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59854 ave 59854 max 59854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59854 Ave neighs/atom = 515.983 Neighbor list builds = 214 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646195 -2221.7246 -2221.7246 -7733.4947 -2041.445 1187.8291 -22346.868 -2221.7246 0 1646200 -2221.8389 -2221.8389 -5944.2423 -6628.0015 -2942.6966 -8262.0287 -2221.8389 0 1646300 -2221.8943 -2221.8943 206.58975 233.25593 265.71869 120.79464 -2221.8943 0 1646400 -2221.8961 -2221.8961 -46.20152 -109.02387 -98.888319 69.307628 -2221.8961 0 1646500 -2221.8961 -2221.8961 -4.8316894 -3.3326565 5.3007535 -16.463165 -2221.8961 0 1646600 -2221.8961 -2221.8961 0.94581135 2.7959174 5.6209356 -5.579419 -2221.8961 0 1646700 -2221.8961 -2221.8961 -0.82182051 1.3415306 -0.52603669 -3.2809554 -2221.8961 0 1646800 -2221.8961 -2221.8961 1.4065618 1.2307238 3.3657955 -0.37683401 -2221.8961 0 1646831 -2221.8961 -2221.8961 -0.52268746 -1.2147703 -0.28760478 -0.065687276 -2221.8961 0 Loop time of 1.69748 on 1 procs for 636 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.72461852 -2221.89612304 -2221.89612304 Force two-norm initial, final = 22.3142 0.00121043 Force max component initial, final = 21.2137 0.00115247 Final line search alpha, max atom move = 1 0.00115247 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0621 | 1.0621 | 1.0621 | 0.0 | 62.57 Neigh | 0.44263 | 0.44263 | 0.44263 | 0.0 | 26.08 Comm | 0.077256 | 0.077256 | 0.077256 | 0.0 | 4.55 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.04 Other | | 0.1146 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59951 ave 59951 max 59951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59951 Ave neighs/atom = 516.819 Neighbor list builds = 314 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646831 -2223.1192 -2223.1192 -6486.7417 -3153.605 2032.635 -18339.255 -2223.1192 0 1646900 -2223.2333 -2223.2333 46.892844 -277.20985 37.826201 380.06218 -2223.2333 0 1647000 -2223.2351 -2223.2351 -66.848102 23.708979 -146.70132 -77.551961 -2223.2351 0 1647100 -2223.2352 -2223.2352 -15.622321 -29.213935 -92.399797 74.746768 -2223.2352 0 1647200 -2223.2352 -2223.2352 -19.364763 -15.9931 -7.7616438 -34.339545 -2223.2352 0 1647300 -2223.2352 -2223.2352 1.1081347 2.166227 2.9338557 -1.7756785 -2223.2352 0 1647400 -2223.2352 -2223.2352 0.69813459 -0.16224188 1.5141183 0.74252733 -2223.2352 0 1647500 -2223.2352 -2223.2352 -0.0051088204 -0.0059399074 -0.0027693753 -0.0066171786 -2223.2352 0 1647600 -2223.2352 -2223.2352 9.6519024e-06 1.1727207e-05 9.2912787e-06 7.9372217e-06 -2223.2352 0 1647610 -2223.2352 -2223.2352 6.5760259e-07 -4.2009135e-07 1.4514218e-06 9.4147732e-07 -2223.2352 0 Loop time of 2.06758 on 1 procs for 779 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 = -2223.11924726 -2223.23517374 -2223.23517374 Force two-norm initial, final = 18.5827 3.08162e-09 Force max component initial, final = 17.4003 1.37644e-09 Final line search alpha, max atom move = 1 1.37644e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.473 | 1.473 | 1.473 | 0.0 | 71.24 Neigh | 0.32683 | 0.32683 | 0.32683 | 0.0 | 15.81 Comm | 0.082503 | 0.082503 | 0.082503 | 0.0 | 3.99 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.05 Other | | 0.1841 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60039 ave 60039 max 60039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60039 Ave neighs/atom = 517.578 Neighbor list builds = 274 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647610 -2224.0466 -2224.0466 -4340.921 -4239.7873 3136.4462 -11919.422 -2224.0466 0 1647700 -2224.0951 -2224.0951 -276.00764 255.28038 -424.93566 -658.36763 -2224.0951 0 1647800 -2224.0957 -2224.0957 16.73904 30.352949 24.921094 -5.0569241 -2224.0957 0 1647900 -2224.0957 -2224.0957 2.6956577 8.3126914 2.5601731 -2.7858914 -2224.0957 0 1648000 -2224.0957 -2224.0957 -2.5822316 2.7329542 -10.829562 0.34991243 -2224.0957 0 1648100 -2224.0957 -2224.0957 -0.12501533 0.018471991 -0.047826868 -0.34569111 -2224.0957 0 1648200 -2224.0957 -2224.0957 -0.7503593 -1.1805152 -1.1829737 0.112411 -2224.0957 0 1648300 -2224.0957 -2224.0957 0.022670099 0.027808049 0.006052082 0.034150165 -2224.0957 0 1648400 -2224.0957 -2224.0957 2.4997e-05 0.00029960627 -0.00032915625 0.00010454098 -2224.0957 0 1648500 -2224.0957 -2224.0957 7.473673e-05 5.2324397e-05 7.5312693e-05 9.6573101e-05 -2224.0957 0 1648533 -2224.0957 -2224.0957 -1.0836579e-08 6.6629602e-07 1.7728544e-07 -8.760912e-07 -2224.0957 0 Loop time of 3.08526 on 1 procs for 923 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 = -2224.04660966 -2224.09573278 -2224.09573278 Force two-norm initial, final = 12.8809 2.13158e-09 Force max component initial, final = 11.3045 8.30948e-10 Final line search alpha, max atom move = 1 8.30948e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2749 | 2.2749 | 2.2749 | 0.0 | 73.73 Neigh | 0.43808 | 0.43808 | 0.43808 | 0.0 | 14.20 Comm | 0.11161 | 0.11161 | 0.11161 | 0.0 | 3.62 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.03 Other | | 0.2593 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 Neighbor list builds = 239 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648533 -2224.3625 -2224.3625 -1496.1935 -4926.7359 4260.5656 -3822.4103 -2224.3625 0 1648600 -2224.3695 -2224.3695 -142.03545 -511.04711 220.83493 -135.89417 -2224.3695 0 1648700 -2224.3696 -2224.3696 9.9194 -63.848982 66.89303 26.714152 -2224.3696 0 1648800 -2224.3697 -2224.3697 10.359488 5.4801737 0.50960002 25.088689 -2224.3697 0 1648900 -2224.3697 -2224.3697 -5.6602854 -7.8123161 -1.5197245 -7.6488154 -2224.3697 0 1649000 -2224.3697 -2224.3697 -0.67382743 -0.69492517 -0.8933 -0.43325711 -2224.3697 0 1649100 -2224.3697 -2224.3697 1.1345673 2.5536361 0.54923767 0.3008281 -2224.3697 0 1649200 -2224.3697 -2224.3697 0.068100921 -0.024268362 0.17328344 0.055287679 -2224.3697 0 1649218 -2224.3697 -2224.3697 0.013631158 0.058217612 -0.025578953 0.0082548165 -2224.3697 0 Loop time of 1.4866 on 1 procs for 685 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 = -2224.3624641 -2224.36968646 -2224.36968646 Force two-norm initial, final = 7.28571 6.79407e-05 Force max component initial, final = 4.67136 5.52047e-05 Final line search alpha, max atom move = 1 5.52047e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0175 | 1.0175 | 1.0175 | 0.0 | 68.45 Neigh | 0.3073 | 0.3073 | 0.3073 | 0.0 | 20.67 Comm | 0.054996 | 0.054996 | 0.054996 | 0.0 | 3.70 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.05 Other | | 0.1059 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 Neighbor list builds = 222 Dangerous builds = 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 : 1649218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649218 -2224.0923 -2224.0923 1276.3407 -5149.326 5027.5173 3950.8308 -2224.0923 0 1649300 -2224.0996 -2224.0996 -77.217582 -67.66976 -127.09904 -36.883941 -2224.0996 0 1649400 -2224.0997 -2224.0997 -11.878875 66.775751 10.522613 -112.93499 -2224.0997 0 1649500 -2224.0997 -2224.0997 -13.070321 -26.268292 -18.264988 5.3223175 -2224.0997 0 1649600 -2224.0997 -2224.0997 -13.345093 -30.18805 -10.57595 0.72872197 -2224.0997 0 1649700 -2224.0997 -2224.0997 -1.1669831 -2.4366398 -0.083239821 -0.98106956 -2224.0997 0 1649800 -2224.0997 -2224.0997 0.20789699 0.076831338 0.26106823 0.2857914 -2224.0997 0 1649900 -2224.0997 -2224.0997 0.11347208 0.055049542 0.15719198 0.12817471 -2224.0997 0 1650000 -2224.0997 -2224.0997 -0.0076790107 -0.011441908 -0.0044364141 -0.0071587099 -2224.0997 0 1650071 -2224.0997 -2224.0997 0.00012330561 0.00018628825 0.00020835352 -2.4724939e-05 -2224.0997 0 Loop time of 1.78888 on 1 procs for 853 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 = -2224.09234736 -2224.09972806 -2224.09972806 Force two-norm initial, final = 7.90743 2.75833e-07 Force max component initial, final = 4.882 1.97512e-07 Final line search alpha, max atom move = 1 1.97512e-07 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3444 | 1.3444 | 1.3444 | 0.0 | 75.15 Neigh | 0.20874 | 0.20874 | 0.20874 | 0.0 | 11.67 Comm | 0.057408 | 0.057408 | 0.057408 | 0.0 | 3.21 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.05 Other | | 0.1772 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60082 ave 60082 max 60082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60082 Ave neighs/atom = 517.948 Neighbor list builds = 168 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650071 -2223.4175 -2223.4175 3568.0649 -4690.1162 5367.4184 10026.893 -2223.4175 0 1650100 -2223.4462 -2223.4462 225.7172 398.33085 52.365584 226.45516 -2223.4462 0 1650200 -2223.4487 -2223.4487 -108.91803 -43.638389 -52.297277 -230.81841 -2223.4487 0 1650300 -2223.4488 -2223.4488 -36.53214 -8.8510283 -70.321994 -30.423397 -2223.4488 0 1650400 -2223.4488 -2223.4488 -83.096596 -124.00006 -74.814576 -50.475152 -2223.4488 0 1650500 -2223.4488 -2223.4488 2.3041495 4.192755 2.2770392 0.44265434 -2223.4488 0 1650600 -2223.4488 -2223.4488 -0.4282509 -0.83988128 -0.092188167 -0.35268327 -2223.4488 0 1650700 -2223.4488 -2223.4488 -0.48117188 0.15518921 -1.0001627 -0.59854211 -2223.4488 0 1650800 -2223.4488 -2223.4488 -0.023117684 -0.18419491 0.023695986 0.091145874 -2223.4488 0 1650900 -2223.4488 -2223.4488 0.0047783129 0.010797836 0.010941722 -0.0074046192 -2223.4488 0 1651000 -2223.4488 -2223.4488 -0.00017670704 -0.00037889346 0.00019982537 -0.00035105304 -2223.4488 0 1651100 -2223.4488 -2223.4488 2.1585343e-08 1.4669943e-08 -2.4288608e-07 2.9297217e-07 -2223.4488 0 1651134 -2223.4488 -2223.4488 -3.4641934e-07 -5.4165973e-07 -1.3536358e-07 -3.6223469e-07 -2223.4488 0 Loop time of 3.31494 on 1 procs for 1063 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.41753462 -2223.44877714 -2223.44877714 Force two-norm initial, final = 12.0582 6.32593e-10 Force max component initial, final = 9.507 5.13788e-10 Final line search alpha, max atom move = 1 5.13788e-10 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3469 | 2.3469 | 2.3469 | 0.0 | 70.80 Neigh | 0.47108 | 0.47108 | 0.47108 | 0.0 | 14.21 Comm | 0.1686 | 0.1686 | 0.1686 | 0.0 | 5.09 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.04 Other | | 0.3268 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 210 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651134 -2224.1862 -2224.1862 -3994.3413 -667.41384 -337.15765 -10978.452 -2224.1862 0 1651200 -2224.2248 -2224.2248 -238.04279 -872.54441 -21.71093 180.12698 -2224.2248 0 1651300 -2224.2253 -2224.2253 17.580924 20.952137 38.211426 -6.4207924 -2224.2253 0 1651400 -2224.2253 -2224.2253 -6.0505596 -11.225016 -6.5767835 -0.34987962 -2224.2253 0 1651500 -2224.2253 -2224.2253 1.9948568 1.8343254 3.6758022 0.4744428 -2224.2253 0 1651600 -2224.2253 -2224.2253 0.20582901 -0.07884596 -1.4128454 2.1091784 -2224.2253 0 1651700 -2224.2253 -2224.2253 -0.090192975 -0.73243245 -0.0035566169 0.46541014 -2224.2253 0 1651750 -2224.2253 -2224.2253 0.2163174 0.35281315 0.40718868 -0.11104963 -2224.2253 0 Loop time of 1.5667 on 1 procs for 616 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 = -2224.18620752 -2224.22528731 -2224.22528731 Force two-norm initial, final = 10.9307 0.000540285 Force max component initial, final = 10.4113 0.000386038 Final line search alpha, max atom move = 1 0.000386038 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0416 | 1.0416 | 1.0416 | 0.0 | 66.49 Neigh | 0.3145 | 0.3145 | 0.3145 | 0.0 | 20.07 Comm | 0.062675 | 0.062675 | 0.062675 | 0.0 | 4.00 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.04 Other | | 0.1471 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 214 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651750 -2223.4155 -2223.4155 4235.2255 -4665.6276 5679.6615 11691.643 -2223.4155 0 1651800 -2223.4549 -2223.4549 1367.4811 2005.9115 1509.3991 587.13266 -2223.4549 0 1651900 -2223.4567 -2223.4567 -52.362382 -14.627688 -64.863839 -77.59562 -2223.4567 0 1652000 -2223.4568 -2223.4568 -19.815789 -32.572964 -17.696425 -9.1779792 -2223.4568 0 1652100 -2223.4568 -2223.4568 4.5629195 -9.892679 2.8412744 20.740163 -2223.4568 0 1652200 -2223.4568 -2223.4568 0.12771276 -0.59265637 0.60192805 0.37386659 -2223.4568 0 1652300 -2223.4568 -2223.4568 -0.41172579 -0.099287281 -0.50494924 -0.63094085 -2223.4568 0 1652400 -2223.4568 -2223.4568 0.12238478 -0.15774988 0.36060281 0.1643014 -2223.4568 0 1652500 -2223.4568 -2223.4568 -0.00070324367 -0.0015495815 0.00011189615 -0.00067204569 -2223.4568 0 1652527 -2223.4568 -2223.4568 0.0044847518 0.0049558941 0.0042151912 0.00428317 -2223.4568 0 Loop time of 1.54472 on 1 procs for 777 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 = -2223.41547411 -2223.45680512 -2223.45680512 Force two-norm initial, final = 13.5691 9.53272e-06 Force max component initial, final = 11.085 4.70077e-06 Final line search alpha, max atom move = 1 4.70077e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1276 | 1.1276 | 1.1276 | 0.0 | 73.00 Neigh | 0.22423 | 0.22423 | 0.22423 | 0.0 | 14.52 Comm | 0.070984 | 0.070984 | 0.070984 | 0.0 | 4.60 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.05 Other | | 0.1209 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59982 ave 59982 max 59982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59982 Ave neighs/atom = 517.086 Neighbor list builds = 217 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 : 1652527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652527 -2222.5713 -2222.5713 4696.1439 -3911.3002 5070.5325 12929.199 -2222.5713 0 1652600 -2222.6189 -2222.6189 158.43445 268.06258 868.92555 -661.68479 -2222.6189 0 1652700 -2222.6201 -2222.6201 20.619544 86.224911 -9.5775712 -14.788708 -2222.6201 0 1652800 -2222.6202 -2222.6202 -25.27686 -2.9934297 -34.615199 -38.221951 -2222.6202 0 1652900 -2222.6202 -2222.6202 -3.7291004 -7.1996081 -2.5047283 -1.4829648 -2222.6202 0 1653000 -2222.6202 -2222.6202 -0.081578573 -0.3768197 -0.076639505 0.20872349 -2222.6202 0 1653055 -2222.6202 -2222.6202 0.25479989 0.61564311 0.30320709 -0.15445054 -2222.6202 0 Loop time of 1.09637 on 1 procs for 528 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.57129058 -2222.62016013 -2222.62016013 Force two-norm initial, final = 14.225 0.000691629 Force max component initial, final = 12.2611 0.000584071 Final line search alpha, max atom move = 1 0.000584071 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71667 | 0.71667 | 0.71667 | 0.0 | 65.37 Neigh | 0.25845 | 0.25845 | 0.25845 | 0.0 | 23.57 Comm | 0.041143 | 0.041143 | 0.041143 | 0.0 | 3.75 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.05 Other | | 0.07948 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59990 ave 59990 max 59990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59990 Ave neighs/atom = 517.155 Neighbor list builds = 213 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653055 -2221.7915 -2221.7915 4434.4382 -3176.2238 4300.1127 12179.426 -2221.7915 0 1653100 -2221.8329 -2221.8329 106.30611 55.232224 127.28765 136.39845 -2221.8329 0 1653200 -2221.8346 -2221.8346 91.198716 114.92843 79.44869 79.21903 -2221.8346 0 1653300 -2221.8346 -2221.8346 15.721275 52.972346 -91.05475 85.246228 -2221.8346 0 1653400 -2221.8346 -2221.8346 -1.5186182 0.80166354 -3.1741223 -2.1833959 -2221.8346 0 1653500 -2221.8346 -2221.8346 -0.33969245 -0.54817809 -0.50262564 0.031726373 -2221.8346 0 1653560 -2221.8346 -2221.8346 1.0651986 1.2124106 0.55335614 1.429829 -2221.8346 0 Loop time of 1.44381 on 1 procs for 505 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 = -2221.79154392 -2221.83464649 -2221.83464649 Force two-norm initial, final = 13.1356 0.00202325 Force max component initial, final = 11.5531 0.00135624 Final line search alpha, max atom move = 1 0.00135624 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91898 | 0.91898 | 0.91898 | 0.0 | 63.65 Neigh | 0.31911 | 0.31911 | 0.31911 | 0.0 | 22.10 Comm | 0.083483 | 0.083483 | 0.083483 | 0.0 | 5.78 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.04 Other | | 0.1216 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 192 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653560 -2221.1415 -2221.1415 3694.971 -2400.5688 3337.036 10148.446 -2221.1415 0 1653600 -2221.1704 -2221.1704 32.077307 229.87975 -344.37044 210.72261 -2221.1704 0 1653700 -2221.1721 -2221.1721 7.3452238 15.944924 9.5551326 -3.4643857 -2221.1721 0 1653800 -2221.1722 -2221.1722 13.820879 39.33722 -0.59508454 2.7205014 -2221.1722 0 1653900 -2221.1722 -2221.1722 -13.151292 -14.156305 -17.353989 -7.9435817 -2221.1722 0 1654000 -2221.1722 -2221.1722 0.20363551 -0.18559515 -0.37571659 1.1722183 -2221.1722 0 1654070 -2221.1722 -2221.1722 0.58019453 0.26108303 0.45781414 1.0216864 -2221.1722 0 Loop time of 0.943872 on 1 procs for 510 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 = -2221.14151779 -2221.17219899 -2221.17219899 Force two-norm initial, final = 10.833 0.00116096 Force max component initial, final = 9.62897 0.000969359 Final line search alpha, max atom move = 1 0.000969359 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65525 | 0.65525 | 0.65525 | 0.0 | 69.42 Neigh | 0.1717 | 0.1717 | 0.1717 | 0.0 | 18.19 Comm | 0.037198 | 0.037198 | 0.037198 | 0.0 | 3.94 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.06 Other | | 0.07902 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59878 ave 59878 max 59878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59878 Ave neighs/atom = 516.19 Neighbor list builds = 167 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654070 -2220.655 -2220.655 2852.1725 -1682.8652 2443.0823 7796.3003 -2220.655 0 1654100 -2220.6712 -2220.6712 112.38116 193.08064 -237.70234 381.76518 -2220.6712 0 1654200 -2220.6727 -2220.6727 -16.09188 -46.094674 38.658074 -40.839038 -2220.6727 0 1654300 -2220.6727 -2220.6727 2.6440664 4.4428524 5.1916813 -1.7023346 -2220.6727 0 1654400 -2220.6727 -2220.6727 0.76253638 -3.8161731 4.7616746 1.3421077 -2220.6727 0 1654500 -2220.6727 -2220.6727 0.17210679 0.57339405 -0.0080082856 -0.04906539 -2220.6727 0 1654600 -2220.6727 -2220.6727 0.019893814 0.17281537 -0.092327725 -0.020806199 -2220.6727 0 1654700 -2220.6727 -2220.6727 0.00095207694 0.0025163928 0.0042119182 -0.0038720802 -2220.6727 0 1654800 -2220.6727 -2220.6727 8.4052739e-05 4.6872966e-05 4.7666949e-05 0.0001576183 -2220.6727 0 1654847 -2220.6727 -2220.6727 -3.2231069e-06 8.6828589e-06 4.1289186e-05 -5.9641365e-05 -2220.6727 0 Loop time of 1.4985 on 1 procs for 777 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 = -2220.6549675 -2220.67268388 -2220.67268388 Force two-norm initial, final = 8.24706 6.96603e-08 Force max component initial, final = 7.39881 5.65995e-08 Final line search alpha, max atom move = 1 5.65995e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1189 | 1.1189 | 1.1189 | 0.0 | 74.67 Neigh | 0.20571 | 0.20571 | 0.20571 | 0.0 | 13.73 Comm | 0.052114 | 0.052114 | 0.052114 | 0.0 | 3.48 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.05 Other | | 0.1207 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59859 ave 59859 max 59859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59859 Ave neighs/atom = 516.026 Neighbor list builds = 167 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 : 1654847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654847 -2220.3498 -2220.3498 1732.0942 -1132.0944 1454.181 4874.196 -2220.3498 0 1654900 -2220.3567 -2220.3567 72.552266 192.93807 137.18378 -112.46505 -2220.3567 0 1655000 -2220.357 -2220.357 0.75730502 -13.841156 18.366156 -2.2530845 -2220.357 0 1655100 -2220.357 -2220.357 -1.3410927 2.2395795 -2.343688 -3.9191697 -2220.357 0 1655200 -2220.357 -2220.357 0.30106343 0.54168295 0.070740039 0.29076731 -2220.357 0 1655243 -2220.357 -2220.357 0.77476715 1.642537 0.43774782 0.24401665 -2220.357 0 Loop time of 0.756835 on 1 procs for 396 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 = -2220.3498257 -2220.35701653 -2220.35701653 Force two-norm initial, final = 5.15811 0.00171688 Force max component initial, final = 4.62645 0.00155926 Final line search alpha, max atom move = 1 0.00155926 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51201 | 0.51201 | 0.51201 | 0.0 | 67.65 Neigh | 0.15894 | 0.15894 | 0.15894 | 0.0 | 21.00 Comm | 0.028324 | 0.028324 | 0.028324 | 0.0 | 3.74 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.05 Other | | 0.05708 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 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 : 1655243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655243 -2220.233 -2220.233 735.1342 -382.60084 631.43671 1956.5667 -2220.233 0 1655300 -2220.2342 -2220.2342 27.911348 -16.266364 86.973259 13.027149 -2220.2342 0 1655400 -2220.2343 -2220.2343 3.7634363 12.821365 9.5563077 -11.087364 -2220.2343 0 1655500 -2220.2343 -2220.2343 -1.5113288 -1.7087329 -2.1267105 -0.69854298 -2220.2343 0 1655600 -2220.2343 -2220.2343 -4.5311516 -8.667116 -5.3603906 0.43405186 -2220.2343 0 1655700 -2220.2343 -2220.2343 0.32213329 0.032507207 1.0599014 -0.12600876 -2220.2343 0 1655740 -2220.2343 -2220.2343 -0.014898205 0.014396605 -0.086476531 0.027385312 -2220.2343 0 Loop time of 1.08892 on 1 procs for 497 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 = -2220.23298662 -2220.23429568 -2220.23429568 Force two-norm initial, final = 2.07912 0.000106577 Force max component initial, final = 1.85731 8.20927e-05 Final line search alpha, max atom move = 1 8.20927e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81915 | 0.81915 | 0.81915 | 0.0 | 75.23 Neigh | 0.14165 | 0.14165 | 0.14165 | 0.0 | 13.01 Comm | 0.035378 | 0.035378 | 0.035378 | 0.0 | 3.25 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.05 Other | | 0.0921 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59815 ave 59815 max 59815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59815 Ave neighs/atom = 515.647 Neighbor list builds = 137 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 : 1655740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655740 -2220.3067 -2220.3067 -381.99719 174.36661 -257.71946 -1062.6387 -2220.3067 0 1655800 -2220.3072 -2220.3072 30.96113 -55.285326 187.53979 -39.371074 -2220.3072 0 1655900 -2220.3072 -2220.3072 2.305098 4.6875765 2.2338832 -0.0061656253 -2220.3072 0 1656000 -2220.3072 -2220.3072 -0.31429506 0.18964398 -0.38551629 -0.74701288 -2220.3072 0 1656100 -2220.3072 -2220.3072 0.5464644 0.5066969 0.65075814 0.48193817 -2220.3072 0 1656200 -2220.3072 -2220.3072 -0.0060185556 -0.027696737 0.081503322 -0.071862252 -2220.3072 0 1656295 -2220.3072 -2220.3072 0.018314589 -0.0038361168 0.013507036 0.045272848 -2220.3072 0 Loop time of 1.43971 on 1 procs for 555 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 = -2220.30667457 -2220.30723579 -2220.30723579 Force two-norm initial, final = 1.12253 4.54559e-05 Force max component initial, final = 1.00878 4.29782e-05 Final line search alpha, max atom move = 1 4.29782e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0701 | 1.0701 | 1.0701 | 0.0 | 74.33 Neigh | 0.19276 | 0.19276 | 0.19276 | 0.0 | 13.39 Comm | 0.051495 | 0.051495 | 0.051495 | 0.0 | 3.58 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.04 Other | | 0.1246 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59791 ave 59791 max 59791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59791 Ave neighs/atom = 515.44 Neighbor list builds = 150 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656295 -2220.5693 -2220.5693 -1423.6604 870.2769 -1178.3037 -3962.9544 -2220.5693 0 1656300 -2220.5726 -2220.5726 188.32241 1710.5924 -414.79791 -730.82723 -2220.5726 0 1656400 -2220.5742 -2220.5742 16.926998 22.705095 27.857124 0.2187749 -2220.5742 0 1656500 -2220.5742 -2220.5742 0.016831183 10.213849 -8.2461069 -1.9172488 -2220.5742 0 1656600 -2220.5742 -2220.5742 -0.21907186 1.0785639 2.5779152 -4.3136947 -2220.5742 0 1656700 -2220.5742 -2220.5742 -0.048485638 -0.83953175 0.48928869 0.20478614 -2220.5742 0 1656800 -2220.5742 -2220.5742 -0.1270295 -0.43158975 0.0053734732 0.045127779 -2220.5742 0 1656900 -2220.5742 -2220.5742 0.013627102 -0.021296182 0.0015768229 0.060600665 -2220.5742 0 1657000 -2220.5742 -2220.5742 -2.0068645e-05 0.00014497148 3.7033345e-05 -0.00024221076 -2220.5742 0 1657100 -2220.5742 -2220.5742 5.4277531e-07 -2.2718581e-06 4.1323919e-06 -2.3220792e-07 -2220.5742 0 1657200 -2220.5742 -2220.5742 4.202322e-07 5.8722516e-07 3.3325431e-07 3.4021714e-07 -2220.5742 0 1657202 -2220.5742 -2220.5742 4.8694539e-08 -3.5508655e-08 -8.7166288e-09 1.903089e-07 -2220.5742 0 Loop time of 2.05701 on 1 procs for 907 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.56931109 -2220.57422869 -2220.57422869 Force two-norm initial, final = 4.17863 2.81718e-10 Force max component initial, final = 3.762 1.8066e-10 Final line search alpha, max atom move = 1 1.8066e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5708 | 1.5708 | 1.5708 | 0.0 | 76.36 Neigh | 0.22714 | 0.22714 | 0.22714 | 0.0 | 11.04 Comm | 0.086497 | 0.086497 | 0.086497 | 0.0 | 4.20 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.05 Other | | 0.1714 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59799 ave 59799 max 59799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59799 Ave neighs/atom = 515.509 Neighbor list builds = 170 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657202 -2221.0151 -2221.0151 -2358.3951 1500.1831 -1988.6853 -6586.6831 -2221.0151 0 1657300 -2221.0288 -2221.0288 107.13968 222.57281 -64.19438 163.04061 -2221.0288 0 1657400 -2221.0288 -2221.0288 -1.4587771 3.7076378 -11.974022 3.8900531 -2221.0288 0 1657500 -2221.0289 -2221.0289 12.952929 22.463587 15.493525 0.90167444 -2221.0289 0 1657600 -2221.0289 -2221.0289 0.25799885 0.099818437 -0.77852857 1.4527067 -2221.0289 0 1657700 -2221.0289 -2221.0289 0.80374614 1.8601122 -0.68296372 1.2340899 -2221.0289 0 1657800 -2221.0289 -2221.0289 0.22572164 0.18046263 0.16277183 0.33393045 -2221.0289 0 1657900 -2221.0289 -2221.0289 0.094164767 0.10393523 0.14107427 0.037484801 -2221.0289 0 1658000 -2221.0289 -2221.0289 0.00077627543 0.0027754626 0.00016839844 -0.00061503476 -2221.0289 0 1658100 -2221.0289 -2221.0289 4.7012291e-06 2.439054e-06 5.7325044e-06 5.9321289e-06 -2221.0289 0 1658200 -2221.0289 -2221.0289 1.4645098e-07 -2.7936318e-08 1.4760141e-07 3.1968785e-07 -2221.0289 0 1658210 -2221.0289 -2221.0289 -8.5458875e-09 -3.9865449e-07 -1.594766e-07 5.3249342e-07 -2221.0289 0 Loop time of 2.34582 on 1 procs for 1008 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 = -2221.01514845 -2221.02885227 -2221.02885227 Force two-norm initial, final = 6.96244 6.68953e-10 Force max component initial, final = 6.25213 5.05457e-10 Final line search alpha, max atom move = 1 5.05457e-10 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7721 | 1.7721 | 1.7721 | 0.0 | 75.54 Neigh | 0.28864 | 0.28864 | 0.28864 | 0.0 | 12.30 Comm | 0.089822 | 0.089822 | 0.089822 | 0.0 | 3.83 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.05 Other | | 0.1939 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59777 ave 59777 max 59777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59777 Ave neighs/atom = 515.319 Neighbor list builds = 190 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658210 -2221.6283 -2221.6283 -3229.1279 2080.7364 -2824.9884 -8943.1316 -2221.6283 0 1658300 -2221.6533 -2221.6533 79.009493 98.680196 612.4484 -474.10012 -2221.6533 0 1658400 -2221.6537 -2221.6537 1.7039857 -13.027976 30.607217 -12.467284 -2221.6537 0 1658500 -2221.6538 -2221.6538 1.9613384 4.6225499 1.6539621 -0.39249676 -2221.6538 0 1658600 -2221.6538 -2221.6538 -0.073683072 0.021013457 -0.20806047 -0.0340022 -2221.6538 0 1658700 -2221.6538 -2221.6538 -0.52515692 -0.70342933 -0.59332166 -0.27871978 -2221.6538 0 1658784 -2221.6538 -2221.6538 -0.20959571 -0.202227 -0.30678458 -0.11977555 -2221.6538 0 Loop time of 1.20871 on 1 procs for 574 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 = -2221.62825352 -2221.65376022 -2221.65376022 Force two-norm initial, final = 9.49226 0.000527536 Force max component initial, final = 8.48764 0.000291112 Final line search alpha, max atom move = 1 0.000291112 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80376 | 0.80376 | 0.80376 | 0.0 | 66.50 Neigh | 0.26286 | 0.26286 | 0.26286 | 0.0 | 21.75 Comm | 0.039631 | 0.039631 | 0.039631 | 0.0 | 3.28 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.06 Other | | 0.1017 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59804 ave 59804 max 59804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59804 Ave neighs/atom = 515.552 Neighbor list builds = 181 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658784 -2222.3778 -2222.3778 -3931.323 2656.809 -3624.2849 -10826.493 -2222.3778 0 1658800 -2222.4098 -2222.4098 205.5741 -332.09548 1075.1251 -126.3073 -2222.4098 0 1658900 -2222.4148 -2222.4148 24.467523 89.185454 -5.0217305 -10.761155 -2222.4148 0 1659000 -2222.4155 -2222.4155 -3.9089817 18.270894 73.188822 -103.18666 -2222.4155 0 1659100 -2222.4155 -2222.4155 -5.4890237 -11.662777 -6.4941632 1.6898689 -2222.4155 0 1659200 -2222.4155 -2222.4155 1.6310712 -1.3658661 4.8180783 1.4410013 -2222.4155 0 1659294 -2222.4155 -2222.4155 -0.50408331 -0.26652746 -0.65346774 -0.59225472 -2222.4155 0 Loop time of 1.22949 on 1 procs for 510 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 = -2222.37778096 -2222.41547956 -2222.41547956 Force two-norm initial, final = 11.5699 0.000882434 Force max component initial, final = 10.273 0.000619944 Final line search alpha, max atom move = 1 0.000619944 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83099 | 0.83099 | 0.83099 | 0.0 | 67.59 Neigh | 0.26208 | 0.26208 | 0.26208 | 0.0 | 21.32 Comm | 0.038597 | 0.038597 | 0.038597 | 0.0 | 3.14 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.05 Other | | 0.09715 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 187 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659294 -2223.208 -2223.208 -4231.0842 3313.9412 -4356.9767 -11650.217 -2223.208 0 1659300 -2223.2385 -2223.2385 -1593.1016 -1273.8893 -2335.1036 -1170.3121 -2223.2385 0 1659400 -2223.2527 -2223.2527 -247.75041 -5.1948261 9.4059674 -747.46237 -2223.2527 0 1659500 -2223.2529 -2223.2529 -8.2784508 -54.226328 41.436931 -12.045955 -2223.2529 0 1659600 -2223.2529 -2223.2529 -3.1755866 2.9057096 21.856932 -34.289401 -2223.2529 0 1659700 -2223.2529 -2223.2529 4.7073119 3.0561475 8.9215085 2.1442798 -2223.2529 0 1659800 -2223.2529 -2223.2529 0.21105646 0.57087308 0.090516528 -0.028220238 -2223.2529 0 1659900 -2223.2529 -2223.2529 -0.027444429 0.072735945 -0.027847016 -0.12722222 -2223.2529 0 1659940 -2223.2529 -2223.2529 0.12661864 0.27348508 0.022751834 0.083619009 -2223.2529 0 Loop time of 1.71545 on 1 procs for 646 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 = -2223.20801327 -2223.25290399 -2223.25290399 Force two-norm initial, final = 12.6964 0.000284028 Force max component initial, final = 11.0519 0.000259337 Final line search alpha, max atom move = 1 0.000259337 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1543 | 1.1543 | 1.1543 | 0.0 | 67.29 Neigh | 0.26399 | 0.26399 | 0.26399 | 0.0 | 15.39 Comm | 0.09384 | 0.09384 | 0.09384 | 0.0 | 5.47 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.04 Other | | 0.2024 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 244 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659940 -2224.0192 -2224.0192 -4048.4245 4054.6167 -4987.8662 -11212.024 -2224.0192 0 1660000 -2224.0602 -2224.0602 -188.43101 -64.223337 -136.75483 -364.31485 -2224.0602 0 1660100 -2224.0613 -2224.0613 -103.00085 -253.88105 -139.86011 84.738608 -2224.0613 0 1660200 -2224.0613 -2224.0613 -3.019638 -2.2051024 -2.6438758 -4.2099358 -2224.0613 0 1660300 -2224.0613 -2224.0613 -9.4549406 -9.6015617 -12.187142 -6.5761184 -2224.0613 0 1660400 -2224.0613 -2224.0613 0.48095276 0.081276984 0.42766186 0.93391942 -2224.0613 0 1660500 -2224.0613 -2224.0613 0.51175277 0.64804652 0.068728345 0.81848345 -2224.0613 0 1660502 -2224.0613 -2224.0613 0.27008744 0.23354134 0.38528914 0.19143185 -2224.0613 0 Loop time of 1.68227 on 1 procs for 562 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 = -2224.01924185 -2224.06130691 -2224.06130691 Force two-norm initial, final = 12.7091 0.000975798 Force max component initial, final = 10.6335 0.000365369 Final line search alpha, max atom move = 1 0.000365369 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0376 | 1.0376 | 1.0376 | 0.0 | 61.68 Neigh | 0.41146 | 0.41146 | 0.41146 | 0.0 | 24.46 Comm | 0.083859 | 0.083859 | 0.083859 | 0.0 | 4.98 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.04 Other | | 0.1485 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 198 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660502 -2224.6573 -2224.6573 -3135.511 4700.8887 -5405.1499 -8702.2719 -2224.6573 0 1660600 -2224.6833 -2224.6833 -107.62663 -155.14026 -196.34112 28.601488 -2224.6833 0 1660700 -2224.6835 -2224.6835 -14.13789 -8.5186628 -5.9772773 -27.917731 -2224.6835 0 1660800 -2224.6835 -2224.6835 3.1024355 7.9120234 7.7408508 -6.3455676 -2224.6835 0 1660900 -2224.6835 -2224.6835 -1.1512098 -1.5099661 -0.69373755 -1.2499257 -2224.6835 0 1661000 -2224.6835 -2224.6835 0.19595746 0.17770827 0.23213013 0.17803397 -2224.6835 0 1661100 -2224.6835 -2224.6835 0.11344286 0.086544249 0.13501983 0.1187645 -2224.6835 0 1661180 -2224.6835 -2224.6835 0.061926169 0.075040269 0.087355607 0.023382632 -2224.6835 0 Loop time of 1.4951 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 = -2224.65726271 -2224.68348411 -2224.68348411 Force two-norm initial, final = 11.0082 0.000135658 Force max component initial, final = 8.25128 8.28281e-05 Final line search alpha, max atom move = 1 8.28281e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99001 | 0.99001 | 0.99001 | 0.0 | 66.22 Neigh | 0.3123 | 0.3123 | 0.3123 | 0.0 | 20.89 Comm | 0.058228 | 0.058228 | 0.058228 | 0.0 | 3.89 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.05 Other | | 0.1336 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 186 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661180 -2224.9197 -2224.9197 -1166.3865 5378.1202 -5409.3037 -3467.9761 -2224.9197 0 1661200 -2224.9252 -2224.9252 -514.84112 -454.68222 -4.1392064 -1085.7019 -2224.9252 0 1661300 -2224.9259 -2224.9259 15.381519 0.73564089 29.821915 15.587 -2224.9259 0 1661400 -2224.926 -2224.926 3.2427122 2.389606 1.2718231 6.0667073 -2224.926 0 1661500 -2224.926 -2224.926 -1.3423116 -2.1730306 -0.68372836 -1.1701758 -2224.926 0 1661600 -2224.926 -2224.926 -2.2405199 -2.840863 0.33330654 -4.2140032 -2224.926 0 1661700 -2224.926 -2224.926 0.29583907 0.29087515 -0.072890002 0.66953207 -2224.926 0 1661800 -2224.926 -2224.926 0.86534606 1.1247227 -0.12451379 1.5958293 -2224.926 0 1661900 -2224.926 -2224.926 0.3515758 0.36287222 0.40654819 0.28530698 -2224.926 0 1662000 -2224.926 -2224.926 0.076787526 -0.029534407 0.1353893 0.12450769 -2224.926 0 1662100 -2224.926 -2224.926 -0.00024370029 -0.0013386436 0.00016879094 0.00043875177 -2224.926 0 1662200 -2224.926 -2224.926 -3.5101983e-06 -7.4853121e-06 6.4685869e-06 -9.5138698e-06 -2224.926 0 1662300 -2224.926 -2224.926 -9.8221461e-07 -2.8228272e-06 4.7332677e-07 -5.9714338e-07 -2224.926 0 1662353 -2224.926 -2224.926 -6.2211861e-08 -1.8474501e-07 -1.0778765e-07 1.0589708e-07 -2224.926 0 Loop time of 2.93435 on 1 procs for 1173 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 = -2224.91970215 -2224.92599074 -2224.92599074 Force two-norm initial, final = 8.03394 2.55385e-10 Force max component initial, final = 5.12804 1.75085e-10 Final line search alpha, max atom move = 1 1.75085e-10 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3266 | 2.3266 | 2.3266 | 0.0 | 79.29 Neigh | 0.24976 | 0.24976 | 0.24976 | 0.0 | 8.51 Comm | 0.11869 | 0.11869 | 0.11869 | 0.0 | 4.04 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Modify | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 0.05 Other | | 0.2376 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59846 ave 59846 max 59846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59846 Ave neighs/atom = 515.914 Neighbor list builds = 172 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662353 -2224.6138 -2224.6138 1688.5997 5631.1121 -4965.6053 4400.2923 -2224.6138 0 1662400 -2224.6221 -2224.6221 24.762953 -71.987593 111.30995 34.966504 -2224.6221 0 1662500 -2224.6225 -2224.6225 2.8086443 -83.717857 23.118696 69.025094 -2224.6225 0 1662600 -2224.6226 -2224.6226 -1.1693154 -13.707073 5.5606613 4.6384653 -2224.6226 0 1662700 -2224.6226 -2224.6226 1.755792 0.86423416 1.4855512 2.9175908 -2224.6226 0 1662800 -2224.6226 -2224.6226 1.9344157 -3.1843477 3.0180494 5.9695453 -2224.6226 0 1662900 -2224.6226 -2224.6226 0.39854603 0.72676452 0.067681733 0.40119183 -2224.6226 0 1663000 -2224.6226 -2224.6226 0.13489618 0.19226863 0.19070129 0.02171861 -2224.6226 0 1663057 -2224.6226 -2224.6226 0.1387187 0.68352458 -0.57214563 0.30477713 -2224.6226 0 Loop time of 1.81118 on 1 procs for 704 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 = -2224.61380464 -2224.62256585 -2224.62256585 Force two-norm initial, final = 8.38982 0.000897442 Force max component initial, final = 5.33797 0.000647876 Final line search alpha, max atom move = 1 0.000647876 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2461 | 1.2461 | 1.2461 | 0.0 | 68.80 Neigh | 0.3411 | 0.3411 | 0.3411 | 0.0 | 18.83 Comm | 0.058284 | 0.058284 | 0.058284 | 0.0 | 3.22 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.05 Other | | 0.1647 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59822 ave 59822 max 59822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59822 Ave neighs/atom = 515.707 Neighbor list builds = 218 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663057 -2223.6667 -2223.6667 4997.4963 5366.0593 -4044.3538 13670.783 -2223.6667 0 1663100 -2223.7214 -2223.7214 -1183.5209 -1754.886 -1522.4125 -273.2643 -2223.7214 0 1663200 -2223.7237 -2223.7237 32.141276 48.238245 -7.9159655 56.10155 -2223.7237 0 1663300 -2223.7237 -2223.7237 146.24356 -54.752042 199.33285 294.14987 -2223.7237 0 1663400 -2223.7238 -2223.7238 -0.5170022 -0.46576121 -0.83617103 -0.24907437 -2223.7238 0 1663500 -2223.7238 -2223.7238 0.54738959 0.99764023 -0.019362674 0.66389122 -2223.7238 0 1663600 -2223.7238 -2223.7238 0.079930071 0.25254877 -0.18295042 0.17019187 -2223.7238 0 1663700 -2223.7238 -2223.7238 -0.34447037 -0.99302672 -0.35908373 0.31869933 -2223.7238 0 1663800 -2223.7238 -2223.7238 -0.348709 -0.079239274 0.1236517 -1.0905394 -2223.7238 0 1663848 -2223.7238 -2223.7238 -0.020665633 -0.005169201 0.039691264 -0.096518963 -2223.7238 0 Loop time of 2.15786 on 1 procs for 791 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 = -2223.66668352 -2223.72377607 -2223.72377607 Force two-norm initial, final = 15.0474 0.000175067 Force max component initial, final = 12.9603 9.14958e-05 Final line search alpha, max atom move = 1 9.14958e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4867 | 1.4867 | 1.4867 | 0.0 | 68.90 Neigh | 0.32108 | 0.32108 | 0.32108 | 0.0 | 14.88 Comm | 0.13529 | 0.13529 | 0.13529 | 0.0 | 6.27 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.04 Other | | 0.2136 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 215 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663848 -2222.1962 -2222.1962 7965.9855 4530.5755 -2908.0841 22275.465 -2222.1962 0 1663900 -2222.3297 -2222.3297 -1598.8152 -1286.5753 -2432.2808 -1077.5895 -2222.3297 0 1664000 -2222.3352 -2222.3352 17.303272 -46.443482 4.1558816 94.197416 -2222.3352 0 1664100 -2222.3353 -2222.3353 -1.7220543 -5.5738908 -3.3297257 3.7374536 -2222.3353 0 1664200 -2222.3353 -2222.3353 36.799329 51.818962 36.050049 22.528976 -2222.3353 0 1664300 -2222.3353 -2222.3353 9.5501311 13.298323 6.064323 9.2877477 -2222.3353 0 1664400 -2222.3353 -2222.3353 -0.11801146 -0.83445389 0.65284697 -0.17242746 -2222.3353 0 1664500 -2222.3353 -2222.3353 -0.13909978 0.95555349 -0.82078096 -0.55207187 -2222.3353 0 1664600 -2222.3353 -2222.3353 -0.22068337 -0.1978225 -0.24947719 -0.21475043 -2222.3353 0 1664700 -2222.3353 -2222.3353 -0.00068595984 0.0010462144 -0.0036750354 0.00057094147 -2222.3353 0 1664739 -2222.3353 -2222.3353 0.00045391574 0.00038355289 0.00047005646 0.00050813788 -2222.3353 0 Loop time of 2.28453 on 1 procs for 891 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 = -2222.19622821 -2222.33530292 -2222.33530292 Force two-norm initial, final = 22.7567 7.51884e-07 Force max component initial, final = 21.1233 4.81805e-07 Final line search alpha, max atom move = 1 4.81805e-07 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6132 | 1.6132 | 1.6132 | 0.0 | 70.61 Neigh | 0.35525 | 0.35525 | 0.35525 | 0.0 | 15.55 Comm | 0.083342 | 0.083342 | 0.083342 | 0.0 | 3.65 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.05 Other | | 0.2315 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 248 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664739 -2220.4456 -2220.4456 9821.2761 3163.9981 -1851.6504 28151.48 -2220.4456 0 1664800 -2220.6502 -2220.6502 -95.426352 -395.31272 75.549252 33.48441 -2220.6502 0 1664900 -2220.6556 -2220.6556 92.327639 44.165913 205.32956 27.487439 -2220.6556 0 1665000 -2220.6556 -2220.6556 -13.42758 -12.951012 -13.285423 -14.046305 -2220.6556 0 1665100 -2220.6556 -2220.6556 -2.8538005 2.3281373 -5.8787653 -5.0107737 -2220.6556 0 1665200 -2220.6556 -2220.6556 -35.92834 -38.833509 -70.712576 1.7610646 -2220.6556 0 1665300 -2220.6556 -2220.6556 0.56722939 0.59890132 0.87241316 0.23037368 -2220.6556 0 1665400 -2220.6556 -2220.6556 -0.14846264 0.15993718 -0.49350298 -0.11182211 -2220.6556 0 1665500 -2220.6556 -2220.6556 -0.027994401 -0.01667706 -0.042838012 -0.024468133 -2220.6556 0 1665567 -2220.6556 -2220.6556 0.00016229823 0.00057881792 0.00010603644 -0.00019795966 -2220.6556 0 Loop time of 2.12261 on 1 procs for 828 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 = -2220.44555582 -2220.65563352 -2220.65563352 Force two-norm initial, final = 28.2241 2.25931e-06 Force max component initial, final = 26.7067 5.9862e-07 Final line search alpha, max atom move = 1 5.9862e-07 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4963 | 1.4963 | 1.4963 | 0.0 | 70.49 Neigh | 0.3517 | 0.3517 | 0.3517 | 0.0 | 16.57 Comm | 0.10622 | 0.10622 | 0.10622 | 0.0 | 5.00 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.05 Other | | 0.1672 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59775 ave 59775 max 59775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59775 Ave neighs/atom = 515.302 Neighbor list builds = 258 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665567 -2218.6391 -2218.6391 10618.262 1830.3305 -1011.0334 31035.488 -2218.6391 0 1665600 -2218.8667 -2218.8667 -7863.0803 -7451.7064 -4329.7249 -11807.81 -2218.8667 0 1665700 -2218.8826 -2218.8826 207.21034 396.29519 -37.920722 263.25655 -2218.8826 0 1665800 -2218.8832 -2218.8832 13.47063 -47.451934 89.574192 -1.7103688 -2218.8832 0 1665900 -2218.8832 -2218.8832 -19.720501 -29.383329 -0.1921756 -29.585999 -2218.8832 0 1666000 -2218.8832 -2218.8832 1.4504646 2.4079332 0.43496549 1.5084952 -2218.8832 0 1666100 -2218.8832 -2218.8832 -0.21605255 -0.098430426 -0.45873092 -0.090996314 -2218.8832 0 1666200 -2218.8832 -2218.8832 0.00052727858 0.010212728 -0.0093953106 0.00076441835 -2218.8832 0 1666300 -2218.8832 -2218.8832 0.00012038809 0.00039164372 0.00029917135 -0.00032965081 -2218.8832 0 1666400 -2218.8832 -2218.8832 1.6453423e-07 2.0420857e-07 2.3755387e-07 5.1840269e-08 -2218.8832 0 1666437 -2218.8832 -2218.8832 -1.6988413e-06 -1.2394609e-06 -1.7629337e-06 -2.0941294e-06 -2218.8832 0 Loop time of 3.07669 on 1 procs for 870 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.63905882 -2218.88322991 -2218.88322991 Force two-norm initial, final = 30.9068 2.87886e-09 Force max component initial, final = 29.4583 1.98753e-09 Final line search alpha, max atom move = 1 1.98753e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.277 | 2.277 | 2.277 | 0.0 | 74.01 Neigh | 0.40697 | 0.40697 | 0.40697 | 0.0 | 13.23 Comm | 0.10339 | 0.10339 | 0.10339 | 0.0 | 3.36 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.03 Other | | 0.2881 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 232 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666437 -2216.9219 -2216.9219 10504.908 693.70259 -436.54335 31257.563 -2216.9219 0 1666500 -2217.1563 -2217.1563 -335.9987 -629.14077 -104.90263 -273.95271 -2217.1563 0 1666600 -2217.1622 -2217.1622 49.583328 -169.7904 335.72833 -17.187955 -2217.1622 0 1666700 -2217.1625 -2217.1625 -6.7039171 -5.7145293 -2.820088 -11.577134 -2217.1625 0 1666800 -2217.1625 -2217.1625 2.5621194 1.9915677 -4.7505914 10.445382 -2217.1625 0 1666900 -2217.1625 -2217.1625 -0.54470909 -0.79237466 -1.8168002 0.97504757 -2217.1625 0 1666953 -2217.1625 -2217.1625 -0.081723165 -0.055606079 -0.19347484 0.0039114207 -2217.1625 0 Loop time of 1.32758 on 1 procs for 516 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 = -2216.92192035 -2217.16246738 -2217.16246738 Force two-norm initial, final = 31.0379 0.000281719 Force max component initial, final = 29.6865 0.000183853 Final line search alpha, max atom move = 1 0.000183853 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80032 | 0.80032 | 0.80032 | 0.0 | 60.28 Neigh | 0.36933 | 0.36933 | 0.36933 | 0.0 | 27.82 Comm | 0.059552 | 0.059552 | 0.059552 | 0.0 | 4.49 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.04 Other | | 0.09771 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59732 ave 59732 max 59732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59732 Ave neighs/atom = 514.931 Neighbor list builds = 243 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666953 -2215.3669 -2215.3669 9682.2088 -275.54902 -125.8527 29448.028 -2215.3669 0 1667000 -2215.5714 -2215.5714 -442.53244 -375.5206 -550.00667 -402.07004 -2215.5714 0 1667100 -2215.5786 -2215.5786 -111.57864 -92.132116 -96.465356 -146.13846 -2215.5786 0 1667200 -2215.5787 -2215.5787 9.0353533 28.236087 -21.485957 20.355929 -2215.5787 0 1667300 -2215.5787 -2215.5787 7.2710186 -6.7144583 8.507139 20.020375 -2215.5787 0 1667400 -2215.5787 -2215.5787 -0.0739766 -0.96400609 1.3358039 -0.59372764 -2215.5787 0 1667500 -2215.5787 -2215.5787 0.064286811 0.031686746 0.095249694 0.065923995 -2215.5787 0 1667600 -2215.5787 -2215.5787 -0.0024814358 -0.0021810795 -0.003409746 -0.0018534818 -2215.5787 0 1667700 -2215.5787 -2215.5787 3.1703969e-06 5.2684295e-05 -2.8469182e-05 -1.4703923e-05 -2215.5787 0 1667798 -2215.5787 -2215.5787 -1.6176015e-07 -8.5604834e-08 -2.0565677e-07 -1.9401885e-07 -2215.5787 0 Loop time of 2.63283 on 1 procs for 845 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 = -2215.36692219 -2215.57874607 -2215.57874607 Force two-norm initial, final = 29.2163 3.90212e-10 Force max component initial, final = 27.985 1.95542e-10 Final line search alpha, max atom move = 1 1.95542e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7303 | 1.7303 | 1.7303 | 0.0 | 65.72 Neigh | 0.55269 | 0.55269 | 0.55269 | 0.0 | 20.99 Comm | 0.13287 | 0.13287 | 0.13287 | 0.0 | 5.05 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.04 Other | | 0.2158 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59740 ave 59740 max 59740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59740 Ave neighs/atom = 515 Neighbor list builds = 268 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667798 -2214.0007 -2214.0007 8645.8835 -731.0886 20.060652 26648.678 -2214.0007 0 1667800 -2214.0133 -2214.0133 924.70541 3650.1032 3572.5223 -4448.5093 -2214.0133 0 1667900 -2214.1734 -2214.1734 -527.21653 -1054.6004 -48.820831 -478.22833 -2214.1734 0 1668000 -2214.1738 -2214.1738 5.271025 33.822408 29.182815 -47.192147 -2214.1738 0 1668100 -2214.1738 -2214.1738 19.370602 38.397851 19.422215 0.29173912 -2214.1738 0 1668200 -2214.1738 -2214.1738 4.9114171 8.1088495 -3.5354336 10.160835 -2214.1738 0 1668300 -2214.1738 -2214.1738 -6.7124374 -10.075831 -7.4071002 -2.6543806 -2214.1738 0 1668400 -2214.1738 -2214.1738 0.33093328 0.019753693 1.0406562 -0.067610071 -2214.1738 0 1668500 -2214.1738 -2214.1738 0.12294654 0.17392526 0.073881752 0.12103262 -2214.1738 0 1668569 -2214.1738 -2214.1738 0.00063963882 -0.024119053 0.057778493 -0.031740524 -2214.1738 0 Loop time of 2.30831 on 1 procs for 771 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 = -2214.00069047 -2214.17379152 -2214.17379152 Force two-norm initial, final = 26.4309 8.80187e-05 Force max component initial, final = 25.3396 5.4967e-05 Final line search alpha, max atom move = 1 5.4967e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5809 | 1.5809 | 1.5809 | 0.0 | 68.49 Neigh | 0.42293 | 0.42293 | 0.42293 | 0.0 | 18.32 Comm | 0.10523 | 0.10523 | 0.10523 | 0.0 | 4.56 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.04 Other | | 0.1982 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59740 ave 59740 max 59740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59740 Ave neighs/atom = 515 Neighbor list builds = 232 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668569 -2212.8277 -2212.8277 7495.3451 -1038.6855 108.28261 23416.438 -2212.8277 0 1668600 -2212.9502 -2212.9502 1698.579 2945.6799 -152.21156 2302.2685 -2212.9502 0 1668700 -2212.9611 -2212.9611 -2.7936868 20.979093 13.826568 -43.186721 -2212.9611 0 1668800 -2212.9615 -2212.9615 -1.507989 -27.752505 -9.6526829 32.881221 -2212.9615 0 1668900 -2212.9615 -2212.9615 -0.56283791 -2.0010457 1.0375119 -0.72497995 -2212.9615 0 1669000 -2212.9615 -2212.9615 3.5970809 5.523778 -3.1219439 8.3894087 -2212.9615 0 1669100 -2212.9615 -2212.9615 -0.19472743 0.12022251 -0.12280232 -0.58160247 -2212.9615 0 1669200 -2212.9615 -2212.9615 -0.3903363 -0.75088602 -0.5051417 0.085018816 -2212.9615 0 1669231 -2212.9615 -2212.9615 0.057551182 -0.21971968 0.078266836 0.31410639 -2212.9615 0 Loop time of 1.75044 on 1 procs for 662 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 = -2212.82771325 -2212.96148323 -2212.96148323 Force two-norm initial, final = 23.221 0.000471434 Force max component initial, final = 22.2783 0.000298837 Final line search alpha, max atom move = 1 0.000298837 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2705 | 1.2705 | 1.2705 | 0.0 | 72.58 Neigh | 0.25348 | 0.25348 | 0.25348 | 0.0 | 14.48 Comm | 0.06425 | 0.06425 | 0.06425 | 0.0 | 3.67 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.04 Other | | 0.1613 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59734 ave 59734 max 59734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59734 Ave neighs/atom = 514.948 Neighbor list builds = 190 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669231 -2211.8445 -2211.8445 6230.6623 -1238.1484 127.7012 19802.434 -2211.8445 0 1669300 -2211.9396 -2211.9396 -0.34236445 -306.00468 -22.244911 327.2225 -2211.9396 0 1669400 -2211.9415 -2211.9415 -12.215517 -6.2437643 -15.980348 -14.422438 -2211.9415 0 1669500 -2211.9415 -2211.9415 15.624458 24.476811 36.928342 -14.531778 -2211.9415 0 1669600 -2211.9416 -2211.9416 -0.0081100302 0.013842964 0.01379152 -0.051964574 -2211.9416 0 1669700 -2211.9416 -2211.9416 -5.8594137e-05 3.6218154e-05 -4.2815759e-05 -0.00016918481 -2211.9416 0 1669758 -2211.9416 -2211.9416 5.9875886e-07 1.4401603e-07 1.9126515e-06 -2.6039089e-07 -2211.9416 0 Loop time of 1.58206 on 1 procs for 527 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 = -2211.84445823 -2211.94156114 -2211.94156114 Force two-norm initial, final = 19.6538 1.50614e-08 Force max component initial, final = 18.8493 3.67316e-09 Final line search alpha, max atom move = 1 3.67316e-09 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0481 | 1.0481 | 1.0481 | 0.0 | 66.25 Neigh | 0.26869 | 0.26869 | 0.26869 | 0.0 | 16.98 Comm | 0.092152 | 0.092152 | 0.092152 | 0.0 | 5.82 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.020863 | 0.020863 | 0.020863 | 0.0 | 1.32 Other | | 0.1522 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59692 ave 59692 max 59692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59692 Ave neighs/atom = 514.586 Neighbor list builds = 182 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 : 1669758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669758 -2211.0398 -2211.0398 5089.1028 -1186.8863 140.22897 16313.966 -2211.0398 0 1669800 -2211.1031 -2211.1031 165.1042 26.228543 -458.91599 928.00004 -2211.1031 0 1669900 -2211.1064 -2211.1064 -158.52343 84.51906 -419.78649 -140.30286 -2211.1064 0 1670000 -2211.1065 -2211.1065 -1.6903485 -3.6728459 1.6287284 -3.026928 -2211.1065 0 1670100 -2211.1065 -2211.1065 -4.1988513 -19.150341 -3.9001747 10.453961 -2211.1065 0 1670200 -2211.1065 -2211.1065 -1.6594366 -7.0911463 -0.88306113 2.9958977 -2211.1065 0 1670300 -2211.1065 -2211.1065 1.6227079 1.8647728 -3.7843062 6.7876573 -2211.1065 0 1670400 -2211.1065 -2211.1065 -0.16620194 -0.56952967 -0.24055529 0.31147915 -2211.1065 0 1670500 -2211.1065 -2211.1065 -0.097020641 -0.077013763 -0.1145266 -0.099521558 -2211.1065 0 1670600 -2211.1065 -2211.1065 -7.9527945e-05 -0.0017175815 -0.00013606057 0.0016150582 -2211.1065 0 1670700 -2211.1065 -2211.1065 2.8578651e-07 -1.0489812e-07 3.7197468e-10 9.6188567e-07 -2211.1065 0 1670708 -2211.1065 -2211.1065 7.1333462e-07 8.2911204e-07 1.2676451e-06 4.3246706e-08 -2211.1065 0 Loop time of 2.7534 on 1 procs for 950 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 = -2211.03984609 -2211.10652628 -2211.10652628 Force two-norm initial, final = 16.1967 2.81105e-09 Force max component initial, final = 15.5353 1.20753e-09 Final line search alpha, max atom move = 1 1.20753e-09 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1331 | 2.1331 | 2.1331 | 0.0 | 77.47 Neigh | 0.2799 | 0.2799 | 0.2799 | 0.0 | 10.17 Comm | 0.1286 | 0.1286 | 0.1286 | 0.0 | 4.67 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.04 Other | | 0.2104 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59641 ave 59641 max 59641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59641 Ave neighs/atom = 514.147 Neighbor list builds = 230 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670708 -2210.4059 -2210.4059 3979.4742 -1078.1524 149.03124 12867.544 -2210.4059 0 1670800 -2210.448 -2210.448 -119.11441 -296.0337 34.945349 -96.254892 -2210.448 0 1670900 -2210.4482 -2210.4482 -13.278621 -21.083965 -11.987807 -6.7640904 -2210.4482 0 1671000 -2210.4482 -2210.4482 38.289226 64.719752 42.707749 7.4401761 -2210.4482 0 1671100 -2210.4482 -2210.4482 0.70365237 0.66372574 0.8261194 0.62111197 -2210.4482 0 1671200 -2210.4482 -2210.4482 0.59726918 0.46047872 1.1056968 0.22563204 -2210.4482 0 1671300 -2210.4482 -2210.4482 0.093730178 0.27125092 -0.46021675 0.47015637 -2210.4482 0 1671400 -2210.4482 -2210.4482 0.073839778 -0.05476323 0.074550181 0.20173238 -2210.4482 0 1671444 -2210.4482 -2210.4482 0.15910807 0.32952789 0.14718571 0.00061059906 -2210.4482 0 Loop time of 2.63014 on 1 procs for 736 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.40593333 -2210.44819395 -2210.44819395 Force two-norm initial, final = 12.7852 0.000373121 Force max component initial, final = 12.2578 0.000314013 Final line search alpha, max atom move = 1 0.000314013 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8334 | 1.8334 | 1.8334 | 0.0 | 69.71 Neigh | 0.46897 | 0.46897 | 0.46897 | 0.0 | 17.83 Comm | 0.10449 | 0.10449 | 0.10449 | 0.0 | 3.97 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.03 Other | | 0.2222 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 234 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671444 -2209.9336 -2209.9336 2965.3481 -843.47624 117.63452 9621.8861 -2209.9336 0 1671500 -2209.9566 -2209.9566 17.37944 313.94027 -341.2497 79.447752 -2209.9566 0 1671600 -2209.9575 -2209.9575 -39.957969 -143.46934 -145.14433 168.73976 -2209.9575 0 1671700 -2209.9575 -2209.9575 -2.2510553 -2.6019065 -3.0930991 -1.0581605 -2209.9575 0 1671800 -2209.9575 -2209.9575 0.18264492 -4.0795311 1.7495835 2.8778823 -2209.9575 0 1671900 -2209.9575 -2209.9575 -0.013893919 -0.2356889 0.31673826 -0.12273112 -2209.9575 0 1672000 -2209.9575 -2209.9575 0.054157144 0.06874789 0.067811206 0.025912337 -2209.9575 0 1672100 -2209.9575 -2209.9575 0.096852794 0.094447108 0.15149651 0.044614768 -2209.9575 0 1672200 -2209.9575 -2209.9575 -0.014117079 -0.044653879 -0.0034997975 0.005802439 -2209.9575 0 1672300 -2209.9575 -2209.9575 -0.00012262861 -0.00063850886 -0.00082910173 0.0010997248 -2209.9575 0 1672361 -2209.9575 -2209.9575 7.478121e-06 5.856581e-06 1.0240225e-05 6.3375565e-06 -2209.9575 0 Loop time of 1.96342 on 1 procs for 917 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 = -2209.93358844 -2209.95748346 -2209.95748346 Force two-norm initial, final = 9.55941 2.27956e-08 Force max component initial, final = 9.16861 9.75975e-09 Final line search alpha, max atom move = 1 9.75975e-09 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4318 | 1.4318 | 1.4318 | 0.0 | 72.93 Neigh | 0.25292 | 0.25292 | 0.25292 | 0.0 | 12.88 Comm | 0.066441 | 0.066441 | 0.066441 | 0.0 | 3.38 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.05 Other | | 0.2109 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59617 ave 59617 max 59617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59617 Ave neighs/atom = 513.94 Neighbor list builds = 190 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672361 -2209.617 -2209.617 1916.1387 -687.99514 75.338686 6361.0726 -2209.617 0 1672400 -2209.6272 -2209.6272 350.72409 1775.6417 46.013359 -769.48278 -2209.6272 0 1672500 -2209.6278 -2209.6278 -30.776887 -20.188266 -35.174977 -36.967416 -2209.6278 0 1672600 -2209.6278 -2209.6278 -96.290016 -57.441372 -92.52367 -138.905 -2209.6278 0 1672700 -2209.6278 -2209.6278 -0.23308071 2.416124 0.58177668 -3.6971428 -2209.6278 0 1672800 -2209.6278 -2209.6278 3.6140498 2.9961005 0.95538198 6.890667 -2209.6278 0 1672900 -2209.6278 -2209.6278 -0.05718719 -0.027644763 -0.14765907 0.0037422629 -2209.6278 0 1672980 -2209.6278 -2209.6278 -0.011082553 -0.028056039 -0.0020937477 -0.0030978724 -2209.6278 0 Loop time of 1.64434 on 1 procs for 619 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 = -2209.61695166 -2209.62781786 -2209.62781786 Force two-norm initial, final = 6.33733 6.52405e-05 Force max component initial, final = 6.06275 2.67446e-05 Final line search alpha, max atom move = 1 2.67446e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1191 | 1.1191 | 1.1191 | 0.0 | 68.06 Neigh | 0.30164 | 0.30164 | 0.30164 | 0.0 | 18.34 Comm | 0.063079 | 0.063079 | 0.063079 | 0.0 | 3.84 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.04 Other | | 0.1597 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 216 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 : 1672980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672980 -2209.4512 -2209.4512 1062.4917 -205.67376 13.617567 3379.5311 -2209.4512 0 1673000 -2209.4539 -2209.4539 -273.01826 24.556645 -452.51434 -391.0971 -2209.4539 0 1673100 -2209.4544 -2209.4544 -48.27788 -95.919161 -37.752621 -11.161858 -2209.4544 0 1673200 -2209.4544 -2209.4544 -4.0469176 -1.6127251 -5.2241805 -5.3038471 -2209.4544 0 1673300 -2209.4544 -2209.4544 -3.2949804 -3.471885 -5.2179462 -1.19511 -2209.4544 0 1673400 -2209.4544 -2209.4544 0.0040403571 0.059192791 -0.079658045 0.032586325 -2209.4544 0 1673500 -2209.4544 -2209.4544 0.019479011 0.13404237 0.015577821 -0.091183156 -2209.4544 0 1673600 -2209.4544 -2209.4544 -0.002569997 -0.0036377279 -0.0013557374 -0.0027165258 -2209.4544 0 1673700 -2209.4544 -2209.4544 0.0001492547 0.00016378878 0.00011323504 0.00017074027 -2209.4544 0 1673800 -2209.4544 -2209.4544 -5.9448652e-08 -1.4933113e-07 -1.3918714e-07 1.1017232e-07 -2209.4544 0 1673828 -2209.4544 -2209.4544 5.8902451e-07 3.6269901e-07 7.7606755e-07 6.2830699e-07 -2209.4544 0 Loop time of 2.77065 on 1 procs for 848 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 = -2209.45118803 -2209.45438009 -2209.45438009 Force two-norm initial, final = 3.35615 1.02799e-09 Force max component initial, final = 3.22151 7.39836e-10 Final line search alpha, max atom move = 1 7.39836e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0992 | 2.0992 | 2.0992 | 0.0 | 75.77 Neigh | 0.27325 | 0.27325 | 0.27325 | 0.0 | 9.86 Comm | 0.12532 | 0.12532 | 0.12532 | 0.0 | 4.52 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.03 Other | | 0.2717 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 158 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673828 -2209.4343 -2209.4343 157.72162 36.02692 17.861598 419.27636 -2209.4343 0 1673900 -2209.4345 -2209.4345 -36.802861 -19.18468 -32.357039 -58.866865 -2209.4345 0 1674000 -2209.4345 -2209.4345 -8.6618427 -6.3763637 -17.509752 -2.0994124 -2209.4345 0 1674100 -2209.4345 -2209.4345 -1.2157513 0.090182576 -0.60584258 -3.1315938 -2209.4345 0 1674200 -2209.4345 -2209.4345 -0.13299092 -0.11383205 -0.10215164 -0.18298908 -2209.4345 0 1674300 -2209.4345 -2209.4345 -0.016877894 -0.013118213 0.010142973 -0.047658441 -2209.4345 0 1674400 -2209.4345 -2209.4345 -0.002456305 -0.0011899858 -0.0028146139 -0.0033643152 -2209.4345 0 1674500 -2209.4345 -2209.4345 -0.0017024328 -0.0035308639 0.00069448549 -0.00227092 -2209.4345 0 1674569 -2209.4345 -2209.4345 0.0009011476 0.00085048505 0.00089876984 0.0009541879 -2209.4345 0 Loop time of 1.53385 on 1 procs for 741 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 = -2209.43431607 -2209.43453027 -2209.43453027 Force two-norm initial, final = 0.467985 1.49176e-06 Force max component initial, final = 0.399704 9.09648e-07 Final line search alpha, max atom move = 1 9.09648e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1298 | 1.1298 | 1.1298 | 0.0 | 73.66 Neigh | 0.18079 | 0.18079 | 0.18079 | 0.0 | 11.79 Comm | 0.067653 | 0.067653 | 0.067653 | 0.0 | 4.41 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.05 Other | | 0.1547 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 128 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674569 -2209.5656 -2209.5656 -739.96442 236.99722 10.342829 -2467.2333 -2209.5656 0 1674600 -2209.5673 -2209.5673 -273.87692 -122.52999 -169.47104 -529.62973 -2209.5673 0 1674700 -2209.5675 -2209.5675 8.2583322 68.358532 15.02607 -58.609606 -2209.5675 0 1674800 -2209.5675 -2209.5675 -6.215057 -20.786677 7.1149916 -4.9734856 -2209.5675 0 1674900 -2209.5675 -2209.5675 -5.5286463 7.2640015 -11.321567 -12.528373 -2209.5675 0 1675000 -2209.5675 -2209.5675 0.071113558 0.025450437 -0.046628701 0.23451894 -2209.5675 0 1675087 -2209.5675 -2209.5675 -0.020990425 -0.057425788 0.050170583 -0.055716068 -2209.5675 0 Loop time of 1.95358 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 = -2209.56562557 -2209.56750322 -2209.56750322 Force two-norm initial, final = 2.46208 0.000104454 Force max component initial, final = 2.35209 5.47422e-05 Final line search alpha, max atom move = 1 5.47422e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2254 | 1.2254 | 1.2254 | 0.0 | 62.73 Neigh | 0.43346 | 0.43346 | 0.43346 | 0.0 | 22.19 Comm | 0.13225 | 0.13225 | 0.13225 | 0.0 | 6.77 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.03 Other | | 0.1617 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 172 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675087 -2209.8468 -2209.8468 -1602.1321 509.58959 -31.990949 -5283.995 -2209.8468 0 1675100 -2209.8534 -2209.8534 -1085.8059 -2395.6123 350.93352 -1212.739 -2209.8534 0 1675200 -2209.8548 -2209.8548 23.271321 47.998775 15.573766 6.2414218 -2209.8548 0 1675300 -2209.8549 -2209.8549 -6.8419366 -9.5529819 -4.0897041 -6.8831238 -2209.8549 0 1675400 -2209.8549 -2209.8549 0.6763591 -15.509972 15.691738 1.8473113 -2209.8549 0 1675491 -2209.8549 -2209.8549 -0.46185643 0.44864049 -0.64687136 -1.1873384 -2209.8549 0 Loop time of 1.62794 on 1 procs for 404 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 = -2209.84680559 -2209.85485955 -2209.85485955 Force two-norm initial, final = 5.25607 0.00150931 Force max component initial, final = 5.03709 0.00113186 Final line search alpha, max atom move = 1 0.00113186 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1947 | 1.1947 | 1.1947 | 0.0 | 73.39 Neigh | 0.22133 | 0.22133 | 0.22133 | 0.0 | 13.60 Comm | 0.077116 | 0.077116 | 0.077116 | 0.0 | 4.74 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.03 Other | | 0.1342 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59622 ave 59622 max 59622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59622 Ave neighs/atom = 513.983 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675491 -2210.2823 -2210.2823 -2495.2374 662.50929 -99.835318 -8048.3862 -2210.2823 0 1675500 -2210.2952 -2210.2952 2090.2578 775.76463 3275.0043 2220.0044 -2210.2952 0 1675600 -2210.3009 -2210.3009 47.555458 203.90892 461.17289 -522.41544 -2210.3009 0 1675700 -2210.3011 -2210.3011 -17.566112 -1.7033405 -26.421839 -24.573158 -2210.3011 0 1675800 -2210.3011 -2210.3011 -13.353556 -40.283034 -8.1504716 8.3728358 -2210.3011 0 1675900 -2210.3011 -2210.3011 -0.088863785 -0.7029947 -1.2452653 1.6816686 -2210.3011 0 1676000 -2210.3011 -2210.3011 0.04043424 0.035301856 0.093498148 -0.0074972839 -2210.3011 0 1676100 -2210.3011 -2210.3011 -0.0086282453 -0.015155267 -0.0039591062 -0.0067703629 -2210.3011 0 1676174 -2210.3011 -2210.3011 -2.3339895e-05 -0.00043079106 0.00042090815 -6.0136772e-05 -2210.3011 0 Loop time of 2.37142 on 1 procs for 683 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 = -2210.28227894 -2210.30107577 -2210.30107577 Force two-norm initial, final = 7.99421 6.32552e-07 Force max component initial, final = 7.67132 4.10519e-07 Final line search alpha, max atom move = 1 4.10519e-07 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5641 | 1.5641 | 1.5641 | 0.0 | 65.96 Neigh | 0.47956 | 0.47956 | 0.47956 | 0.0 | 20.22 Comm | 0.15262 | 0.15262 | 0.15262 | 0.0 | 6.44 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.04 Other | | 0.1741 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8126 ave 8126 max 8126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59606 ave 59606 max 59606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59606 Ave neighs/atom = 513.845 Neighbor list builds = 218 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676174 -2210.8786 -2210.8786 -3368.2197 846.02788 -135.3472 -10815.34 -2210.8786 0 1676200 -2210.9092 -2210.9092 -183.71619 -307.76352 -57.253119 -186.13191 -2210.9092 0 1676300 -2210.9129 -2210.9129 -16.554543 -61.823772 -75.985004 88.145147 -2210.9129 0 1676400 -2210.9129 -2210.9129 -12.525111 -11.254804 13.759681 -40.08021 -2210.9129 0 1676500 -2210.9129 -2210.9129 -5.2850488 -9.942112 3.6043366 -9.5173709 -2210.9129 0 1676600 -2210.9129 -2210.9129 3.1657145 -2.8267006 8.0494465 4.2743976 -2210.9129 0 1676700 -2210.9129 -2210.9129 0.25518437 -0.21655916 0.85898184 0.12313042 -2210.9129 0 1676800 -2210.9129 -2210.9129 -1.5748195 -1.3974434 -1.9572591 -1.369756 -2210.9129 0 1676900 -2210.9129 -2210.9129 0.28074551 -0.26362761 -0.51433534 1.6201995 -2210.9129 0 1677000 -2210.9129 -2210.9129 0.011468082 0.0066965094 -0.02152337 0.049231109 -2210.9129 0 1677100 -2210.9129 -2210.9129 -0.023360021 0.031834163 -0.040908914 -0.061005311 -2210.9129 0 1677158 -2210.9129 -2210.9129 -0.038333833 -0.0053592946 -0.037081713 -0.072560492 -2210.9129 0 Loop time of 2.41061 on 1 procs for 984 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 = -2210.87864609 -2210.91293801 -2210.91293801 Force two-norm initial, final = 10.7358 8.10573e-05 Force max component initial, final = 10.3066 6.91467e-05 Final line search alpha, max atom move = 1 6.91467e-05 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7693 | 1.7693 | 1.7693 | 0.0 | 73.40 Neigh | 0.30035 | 0.30035 | 0.30035 | 0.0 | 12.46 Comm | 0.13601 | 0.13601 | 0.13601 | 0.0 | 5.64 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.04 Other | | 0.2037 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 246 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 : 1677158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677158 -2211.644 -2211.644 -4226.1265 947.26821 -161.33799 -13464.31 -2211.644 0 1677200 -2211.6943 -2211.6943 -217.39294 6.1002981 -208.36541 -449.91372 -2211.6943 0 1677300 -2211.6984 -2211.6984 -10.501607 10.219342 -5.2108281 -36.513336 -2211.6984 0 1677400 -2211.6984 -2211.6984 6.0945124 4.5694349 5.7490588 7.9650436 -2211.6984 0 1677500 -2211.6984 -2211.6984 -1.3245391 -3.4933738 -1.2263325 0.74608909 -2211.6984 0 1677600 -2211.6984 -2211.6984 -0.93387779 -1.0964457 -0.88602713 -0.81916056 -2211.6984 0 1677700 -2211.6984 -2211.6984 0.11218997 0.11469269 0.14837837 0.073498861 -2211.6984 0 1677729 -2211.6984 -2211.6984 -0.14794017 -0.077101155 -0.14966245 -0.2170569 -2211.6984 0 Loop time of 1.47236 on 1 procs for 571 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 = -2211.64400771 -2211.69843003 -2211.69843003 Force two-norm initial, final = 13.3627 0.00026667 Force max component initial, final = 12.8274 0.000206789 Final line search alpha, max atom move = 1 0.000206789 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0364 | 1.0364 | 1.0364 | 0.0 | 70.39 Neigh | 0.24815 | 0.24815 | 0.24815 | 0.0 | 16.85 Comm | 0.046994 | 0.046994 | 0.046994 | 0.0 | 3.19 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.05 Other | | 0.14 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 188 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 : 1677729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677729 -2212.5871 -2212.5871 -5105.2852 984.99982 -183.99658 -16116.859 -2212.5871 0 1677800 -2212.6638 -2212.6638 -827.97212 -210.88003 -1574.0098 -699.0265 -2212.6638 0 1677900 -2212.6665 -2212.6665 -3.2477697 136.0325 -28.195407 -117.5804 -2212.6665 0 1678000 -2212.6666 -2212.6666 -3.5135863 -6.1454234 5.2268054 -9.6221409 -2212.6666 0 1678100 -2212.6666 -2212.6666 -3.7161057 -17.11437 -0.75085917 6.7169121 -2212.6666 0 1678200 -2212.6666 -2212.6666 0.36821973 -0.33385897 6.4436729 -5.0051547 -2212.6666 0 1678300 -2212.6666 -2212.6666 -0.0016675171 0.0042782481 -0.0099727426 0.00069194337 -2212.6666 0 1678400 -2212.6666 -2212.6666 -0.00011045519 -0.0001642299 -5.1000709e-05 -0.00011613497 -2212.6666 0 1678484 -2212.6666 -2212.6666 -5.1713208e-07 8.3150392e-07 -6.6127667e-07 -1.7216235e-06 -2212.6666 0 Loop time of 2.18204 on 1 procs for 755 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 = -2212.58714259 -2212.66657226 -2212.66657226 Force two-norm initial, final = 15.9877 3.76377e-09 Force max component initial, final = 15.3492 1.63962e-09 Final line search alpha, max atom move = 1 1.63962e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5459 | 1.5459 | 1.5459 | 0.0 | 70.85 Neigh | 0.38326 | 0.38326 | 0.38326 | 0.0 | 17.56 Comm | 0.083491 | 0.083491 | 0.083491 | 0.0 | 3.83 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.04 Other | | 0.1683 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 232 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 : 1678484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678484 -2213.7158 -2213.7158 -5966.5997 916.1047 -159.57082 -18656.333 -2213.7158 0 1678500 -2213.807 -2213.807 -1195.6955 -2856.2193 1263.2279 -1994.0952 -2213.807 0 1678600 -2213.8237 -2213.8237 -763.16541 -977.05946 -1216.837 -95.599717 -2213.8237 0 1678700 -2213.8245 -2213.8245 -31.879394 -8.0808581 -103.41 15.852677 -2213.8245 0 1678800 -2213.8245 -2213.8245 -6.2160444 -7.8317875 -7.4868589 -3.3294868 -2213.8245 0 1678900 -2213.8246 -2213.8246 -0.036491921 -4.1829739 3.5916023 0.48189588 -2213.8246 0 1679000 -2213.8246 -2213.8246 0.27993329 0.085419882 1.2204442 -0.46606419 -2213.8246 0 1679035 -2213.8246 -2213.8246 -0.3040523 0.616429 -0.84411939 -0.68446652 -2213.8246 0 Loop time of 2.15636 on 1 procs for 551 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.7157696 -2213.82455599 -2213.82455599 Force two-norm initial, final = 18.5 0.00122955 Force max component initial, final = 17.7605 0.000803245 Final line search alpha, max atom move = 1 0.000803245 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4302 | 1.4302 | 1.4302 | 0.0 | 66.32 Neigh | 0.49865 | 0.49865 | 0.49865 | 0.0 | 23.12 Comm | 0.067458 | 0.067458 | 0.067458 | 0.0 | 3.13 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.03 Other | | 0.1593 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 238 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 : 1679035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679035 -2215.035 -2215.035 -6781.7376 697.02301 -45.064641 -20997.171 -2215.035 0 1679100 -2215.1729 -2215.1729 61.317886 844.29659 -1351.115 690.77207 -2215.1729 0 1679200 -2215.1757 -2215.1757 -59.796232 -47.005955 -114.65702 -17.725716 -2215.1757 0 1679300 -2215.1758 -2215.1758 9.5012523 10.642647 8.8442404 9.0168694 -2215.1758 0 1679400 -2215.1758 -2215.1758 1.8569517 13.64502 -23.021189 14.947023 -2215.1758 0 1679500 -2215.1758 -2215.1758 1.271303 -4.114512 5.2880449 2.6403762 -2215.1758 0 1679600 -2215.1758 -2215.1758 0.056336584 0.10260762 0.073359795 -0.0069576628 -2215.1758 0 1679700 -2215.1758 -2215.1758 0.053319758 0.059281173 0.052995687 0.047682415 -2215.1758 0 1679790 -2215.1758 -2215.1758 4.7356046e-05 4.4361404e-05 4.6278974e-05 5.142776e-05 -2215.1758 0 Loop time of 2.12028 on 1 procs for 755 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 = -2215.03495634 -2215.17581852 -2215.17581852 Force two-norm initial, final = 20.8166 2.75498e-07 Force max component initial, final = 19.9794 6.98299e-08 Final line search alpha, max atom move = 1 6.98299e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4003 | 1.4003 | 1.4003 | 0.0 | 66.04 Neigh | 0.43322 | 0.43322 | 0.43322 | 0.0 | 20.43 Comm | 0.075711 | 0.075711 | 0.075711 | 0.0 | 3.57 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.04 Other | | 0.2099 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59814 ave 59814 max 59814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59814 Ave neighs/atom = 515.638 Neighbor list builds = 228 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679790 -2216.5373 -2216.5373 -7578.9763 286.18628 56.342594 -23079.458 -2216.5373 0 1679800 -2216.6726 -2216.6726 -6993.9656 -12488.257 -4028.4637 -4465.1761 -2216.6726 0 1679900 -2216.7105 -2216.7105 -162.14371 -466.86271 -46.766087 27.197664 -2216.7105 0 1680000 -2216.7106 -2216.7106 -11.891972 -10.667605 -25.961134 0.95282332 -2216.7106 0 1680100 -2216.7106 -2216.7106 -19.345592 -37.175436 -1.0605355 -19.800805 -2216.7106 0 1680200 -2216.7106 -2216.7106 -9.4269911 -0.40909593 -19.489887 -8.3819907 -2216.7106 0 1680300 -2216.7106 -2216.7106 0.19396696 -1.25444 0.83875719 0.99758367 -2216.7106 0 1680400 -2216.7106 -2216.7106 0.0045808506 -0.21773969 0.2042827 0.027199548 -2216.7106 0 1680500 -2216.7106 -2216.7106 -0.037411603 -0.0074148018 0.087865124 -0.19268513 -2216.7106 0 1680600 -2216.7106 -2216.7106 -0.026391241 -0.05890785 -0.0013283902 -0.018937482 -2216.7106 0 1680700 -2216.7106 -2216.7106 -0.00015677768 -0.0014484369 0.0024746029 -0.001496499 -2216.7106 0 1680800 -2216.7106 -2216.7106 5.4715937e-05 4.1766241e-05 -8.1561322e-06 0.0001305377 -2216.7106 0 1680900 -2216.7106 -2216.7106 6.1080521e-06 4.2019491e-06 6.126255e-06 7.9959523e-06 -2216.7106 0 1681000 -2216.7106 -2216.7106 -2.7379152e-08 4.8813053e-08 -2.5033567e-08 -1.0591694e-07 -2216.7106 0 1681069 -2216.7106 -2216.7106 1.3464341e-09 8.8748804e-08 -8.5679109e-08 9.6960746e-10 -2216.7106 0 Loop time of 4.41878 on 1 procs for 1279 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 = -2216.53732915 -2216.71063326 -2216.71063326 Force two-norm initial, final = 22.8762 1.29614e-10 Force max component initial, final = 21.9491 8.4345e-11 Final line search alpha, max atom move = 1 8.4345e-11 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4009 | 3.4009 | 3.4009 | 0.0 | 76.97 Neigh | 0.41305 | 0.41305 | 0.41305 | 0.0 | 9.35 Comm | 0.14124 | 0.14124 | 0.14124 | 0.0 | 3.20 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.01 Modify | 0.0016015 | 0.0016015 | 0.0016015 | 0.0 | 0.04 Other | | 0.4616 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 260 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681069 -2218.1973 -2218.1973 -8152.8932 -296.64436 252.68301 -24414.718 -2218.1973 0 1681100 -2218.3819 -2218.3819 -1384.3968 -2835.3715 -848.89282 -468.92612 -2218.3819 0 1681200 -2218.3963 -2218.3963 -46.988347 -29.545301 -77.607182 -33.812558 -2218.3963 0 1681300 -2218.3964 -2218.3964 -2.2796721 -41.708176 33.149691 1.7194688 -2218.3964 0 1681400 -2218.3964 -2218.3964 -1.7994285 -5.5292793 -0.85319373 0.98418762 -2218.3964 0 1681500 -2218.3964 -2218.3964 -10.229419 -22.524867 1.6367912 -9.8001814 -2218.3964 0 1681600 -2218.3964 -2218.3964 0.59702586 -1.4345099 1.3120409 1.9135466 -2218.3964 0 1681700 -2218.3964 -2218.3964 -0.13399579 -0.021060592 -0.29870654 -0.08222023 -2218.3964 0 1681772 -2218.3964 -2218.3964 -0.024426584 0.11704205 -0.017127917 -0.17319389 -2218.3964 0 Loop time of 2.83843 on 1 procs for 703 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 = -2218.19734895 -2218.39640477 -2218.39640477 Force two-norm initial, final = 24.2198 0.000201139 Force max component initial, final = 23.2055 0.000164625 Final line search alpha, max atom move = 1 0.000164625 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8431 | 1.8431 | 1.8431 | 0.0 | 64.94 Neigh | 0.58486 | 0.58486 | 0.58486 | 0.0 | 20.61 Comm | 0.12905 | 0.12905 | 0.12905 | 0.0 | 4.55 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.03 Other | | 0.2802 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 238 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681772 -2219.9521 -2219.9521 -8408.5046 -1147.9385 658.95891 -24736.534 -2219.9521 0 1681800 -2220.1434 -2220.1434 -96.630203 -1415.1028 -465.65117 1590.8634 -2220.1434 0 1681900 -2220.1607 -2220.1607 2.2506911 -35.640477 169.72985 -127.3373 -2220.1607 0 1682000 -2220.161 -2220.161 -68.068717 -96.522601 44.286711 -151.97026 -2220.161 0 1682100 -2220.1611 -2220.1611 -39.649148 12.116585 -36.094753 -94.969276 -2220.1611 0 1682200 -2220.1611 -2220.1611 -1.4302033 -25.981636 -4.0739243 25.764951 -2220.1611 0 1682300 -2220.1611 -2220.1611 3.2263712 -1.4671692 5.2423359 5.9039468 -2220.1611 0 1682400 -2220.1611 -2220.1611 0.72415169 -2.9487846 1.9759686 3.1452711 -2220.1611 0 1682500 -2220.1611 -2220.1611 0.055233844 -0.21871377 0.03601282 0.34840248 -2220.1611 0 1682600 -2220.1611 -2220.1611 0.071122398 -0.064321319 0.28331282 -0.0056243109 -2220.1611 0 1682700 -2220.1611 -2220.1611 -0.038283074 0.067847602 -0.09463354 -0.088063285 -2220.1611 0 1682735 -2220.1611 -2220.1611 0.00053128432 -0.032730488 0.0071925702 0.027131771 -2220.1611 0 Loop time of 2.82645 on 1 procs for 963 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 = -2219.95206301 -2220.16107298 -2220.16107298 Force two-norm initial, final = 24.5894 7.24637e-05 Force max component initial, final = 23.4971 3.10682e-05 Final line search alpha, max atom move = 1 3.10682e-05 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9566 | 1.9566 | 1.9566 | 0.0 | 69.22 Neigh | 0.52917 | 0.52917 | 0.52917 | 0.0 | 18.72 Comm | 0.11178 | 0.11178 | 0.11178 | 0.0 | 3.95 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.04 Other | | 0.2275 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 Neighbor list builds = 296 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682735 -2221.6854 -2221.6854 -8167.7982 -2221.0697 1262.8636 -23545.188 -2221.6854 0 1682800 -2221.8715 -2221.8715 745.71349 990.12561 -372.7787 1619.7936 -2221.8715 0 1682900 -2221.8767 -2221.8767 -53.758776 -19.806727 -50.526232 -90.943368 -2221.8767 0 1683000 -2221.8768 -2221.8768 -51.910038 78.088257 -71.450208 -162.36816 -2221.8768 0 1683100 -2221.8768 -2221.8768 -2.1545563 -0.54318499 -2.8354323 -3.0850517 -2221.8768 0 1683200 -2221.8768 -2221.8768 5.6204477 -0.75218726 4.1946876 13.418843 -2221.8768 0 1683300 -2221.8768 -2221.8768 1.0513746 1.2896492 0.95489832 0.90957639 -2221.8768 0 1683400 -2221.8768 -2221.8768 0.026442414 0.033103705 -0.01674431 0.062967847 -2221.8768 0 1683500 -2221.8768 -2221.8768 0.00080566493 0.013730018 0.00450051 -0.015813534 -2221.8768 0 1683551 -2221.8768 -2221.8768 -0.00065205589 -0.00019901791 -0.00014830856 -0.0016088412 -2221.8768 0 Loop time of 2.33304 on 1 procs for 816 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 = -2221.68542867 -2221.87684144 -2221.87684144 Force two-norm initial, final = 23.5162 2.80663e-06 Force max component initial, final = 22.352 1.52746e-06 Final line search alpha, max atom move = 1 1.52746e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6994 | 1.6994 | 1.6994 | 0.0 | 72.84 Neigh | 0.32262 | 0.32262 | 0.32262 | 0.0 | 13.83 Comm | 0.091674 | 0.091674 | 0.091674 | 0.0 | 3.93 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.04 Other | | 0.2182 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59951 ave 59951 max 59951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59951 Ave neighs/atom = 516.819 Neighbor list builds = 285 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683551 -2223.2164 -2223.2164 -7094.7796 -3422.0623 2149.5529 -20011.829 -2223.2164 0 1683600 -2223.3513 -2223.3513 -463.56319 -107.54541 -920.35012 -362.79403 -2223.3513 0 1683700 -2223.3566 -2223.3566 -228.34266 -258.53263 140.88347 -567.37883 -2223.3566 0 1683800 -2223.3568 -2223.3568 -13.036442 -3.8607411 -18.451286 -16.797299 -2223.3568 0 1683900 -2223.3568 -2223.3568 36.757867 20.928735 42.057002 47.287864 -2223.3568 0 1684000 -2223.3568 -2223.3568 0.78936336 8.0641259 -0.010175967 -5.6858599 -2223.3568 0 1684100 -2223.3568 -2223.3568 -3.6473244 -2.0725416 -2.4225438 -6.4468877 -2223.3568 0 1684200 -2223.3568 -2223.3568 -0.75038755 -0.30254631 -0.84606485 -1.1025515 -2223.3568 0 1684300 -2223.3568 -2223.3568 0.051488006 0.3653218 -0.099038277 -0.11181951 -2223.3568 0 1684400 -2223.3568 -2223.3568 -0.017881673 -0.060051678 0.0039278263 0.0024788326 -2223.3568 0 1684413 -2223.3568 -2223.3568 0.03056879 0.046571935 0.01705304 0.028081394 -2223.3568 0 Loop time of 3.15294 on 1 procs for 862 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 = -2223.21643405 -2223.35679567 -2223.35679567 Force two-norm initial, final = 20.2733 6.05972e-05 Force max component initial, final = 18.9872 4.41657e-05 Final line search alpha, max atom move = 1 4.41657e-05 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2229 | 2.2229 | 2.2229 | 0.0 | 70.50 Neigh | 0.49257 | 0.49257 | 0.49257 | 0.0 | 15.62 Comm | 0.12984 | 0.12984 | 0.12984 | 0.0 | 4.12 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.03 Other | | 0.3064 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60043 ave 60043 max 60043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60043 Ave neighs/atom = 517.612 Neighbor list builds = 270 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684413 -2224.3265 -2224.3265 -5130.7391 -4581.2567 3362.1291 -14173.09 -2224.3265 0 1684500 -2224.3958 -2224.3958 -994.58884 -275.8355 -1474.1575 -1233.7735 -2224.3958 0 1684600 -2224.3965 -2224.3965 33.073351 20.807006 43.833518 34.579528 -2224.3965 0 1684700 -2224.3965 -2224.3965 2.148817 4.3350422 4.5086139 -2.3972052 -2224.3965 0 1684800 -2224.3965 -2224.3965 -16.074038 20.567095 -45.103498 -23.685713 -2224.3965 0 1684900 -2224.3965 -2224.3965 -5.0756675 0.23965788 -10.445343 -5.0213178 -2224.3965 0 1685000 -2224.3965 -2224.3965 -0.6810739 0.25758692 -1.2554634 -1.0453452 -2224.3965 0 1685033 -2224.3965 -2224.3965 0.22785542 0.37663744 0.24395763 0.06297118 -2224.3965 0 Loop time of 1.77332 on 1 procs for 620 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 = -2224.32647 -2224.39654097 -2224.39654097 Force two-norm initial, final = 15.1067 0.000522177 Force max component initial, final = 13.4413 0.000357104 Final line search alpha, max atom move = 1 0.000357104 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1355 | 1.1355 | 1.1355 | 0.0 | 64.03 Neigh | 0.38946 | 0.38946 | 0.38946 | 0.0 | 21.96 Comm | 0.081281 | 0.081281 | 0.081281 | 0.0 | 4.58 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.04 Other | | 0.1662 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 207 Dangerous builds = 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 : 1685033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685033 -2224.8412 -2224.8412 -2435.7107 -5420.8871 4533.1125 -6419.3576 -2224.8412 0 1685100 -2224.8568 -2224.8568 197.91026 -109.39518 380.19235 322.9336 -2224.8568 0 1685200 -2224.8574 -2224.8574 -0.89444887 0.19674851 -22.375733 19.495637 -2224.8574 0 1685300 -2224.8574 -2224.8574 12.736606 1.9815473 37.604348 -1.3760765 -2224.8574 0 1685400 -2224.8574 -2224.8574 3.7728617 18.577206 1.6035805 -8.8622016 -2224.8574 0 1685500 -2224.8574 -2224.8574 -1.0676329 -3.605251 -1.5828093 1.9851615 -2224.8574 0 1685600 -2224.8574 -2224.8574 0.093893446 -0.127222 0.021426834 0.38747551 -2224.8574 0 1685655 -2224.8574 -2224.8574 0.00036681934 -0.00053241066 0.00034374661 0.0012891221 -2224.8574 0 Loop time of 1.96837 on 1 procs for 622 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 = -2224.84122363 -2224.85740633 -2224.85740633 Force two-norm initial, final = 9.28039 1.61379e-06 Force max component initial, final = 6.08602 1.22223e-06 Final line search alpha, max atom move = 1 1.22223e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3146 | 1.3146 | 1.3146 | 0.0 | 66.78 Neigh | 0.38425 | 0.38425 | 0.38425 | 0.0 | 19.52 Comm | 0.07451 | 0.07451 | 0.07451 | 0.0 | 3.79 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.04 Other | | 0.1942 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60126 ave 60126 max 60126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60126 Ave neighs/atom = 518.328 Neighbor list builds = 246 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685655 -2224.7442 -2224.7442 515.16981 -5625.7741 5478.6514 1692.632 -2224.7442 0 1685700 -2224.7476 -2224.7476 19.340612 37.814847 5.4590025 14.747987 -2224.7476 0 1685800 -2224.7477 -2224.7477 17.552457 -14.440593 57.38418 9.7137842 -2224.7477 0 1685900 -2224.7478 -2224.7478 -2.7724935 15.401475 -33.68696 9.9680047 -2224.7478 0 1686000 -2224.7478 -2224.7478 0.28443899 -4.9956752 -13.931255 19.780247 -2224.7478 0 1686100 -2224.7478 -2224.7478 0.10362701 0.11005489 2.1520908 -1.9512646 -2224.7478 0 1686200 -2224.7478 -2224.7478 -0.0020888002 -0.041355869 -0.009315467 0.044404936 -2224.7478 0 1686215 -2224.7478 -2224.7478 0.0051650981 0.010880591 0.0066614677 -0.0020467645 -2224.7478 0 Loop time of 1.03339 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.74423853 -2224.74778359 -2224.74778359 Force two-norm initial, final = 7.66067 2.87953e-05 Force max component initial, final = 5.33291 1.03169e-05 Final line search alpha, max atom move = 1 1.03169e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70414 | 0.70414 | 0.70414 | 0.0 | 68.14 Neigh | 0.1991 | 0.1991 | 0.1991 | 0.0 | 19.27 Comm | 0.041595 | 0.041595 | 0.041595 | 0.0 | 4.03 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.06 Other | | 0.08778 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 192 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686215 -2224.1882 -2224.1882 2936.5552 -5201.2456 5910.0472 8100.8641 -2224.1882 0 1686300 -2224.2096 -2224.2096 192.94895 42.822008 339.80322 196.22162 -2224.2096 0 1686400 -2224.2098 -2224.2098 -1.6774424 31.772546 -64.094027 27.289154 -2224.2098 0 1686500 -2224.2098 -2224.2098 3.9506677 3.5883315 3.7433226 4.5203489 -2224.2098 0 1686600 -2224.2098 -2224.2098 0.22037645 1.1150248 -0.5750896 0.12119416 -2224.2098 0 1686700 -2224.2098 -2224.2098 1.0308968 0.6320086 0.90787845 1.5528035 -2224.2098 0 1686712 -2224.2098 -2224.2098 0.82572171 1.2333417 0.082598422 1.1612251 -2224.2098 0 Loop time of 1.76992 on 1 procs for 497 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 = -2224.18824057 -2224.20983667 -2224.20983667 Force two-norm initial, final = 10.998 0.00176683 Force max component initial, final = 7.67936 0.00116963 Final line search alpha, max atom move = 1 0.00116963 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1888 | 1.1888 | 1.1888 | 0.0 | 67.17 Neigh | 0.35513 | 0.35513 | 0.35513 | 0.0 | 20.06 Comm | 0.039388 | 0.039388 | 0.039388 | 0.0 | 2.23 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.03 Other | | 0.1859 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 176 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686712 -2224.8506 -2224.8506 -3488.3272 -636.29904 -422.36183 -9406.3209 -2224.8506 0 1686800 -2224.8792 -2224.8792 -35.556932 74.722274 -79.874906 -101.51816 -2224.8792 0 1686900 -2224.8795 -2224.8795 -0.98280345 10.108454 -12.231813 -0.82505076 -2224.8795 0 1687000 -2224.8795 -2224.8795 -3.8698226 -9.9651761 -2.261002 0.61671043 -2224.8795 0 1687100 -2224.8795 -2224.8795 0.55855168 0.33976965 4.1348499 -2.7989645 -2224.8795 0 1687200 -2224.8795 -2224.8795 -0.052069394 -0.050381084 -0.06031633 -0.045510769 -2224.8795 0 1687300 -2224.8795 -2224.8795 -0.00036861045 -0.0015128315 0.0033679246 -0.0029609244 -2224.8795 0 1687365 -2224.8795 -2224.8795 8.1329837e-05 -1.5854058e-05 6.9339574e-05 0.000190504 -2224.8795 0 Loop time of 1.55863 on 1 procs for 653 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 = -2224.85059913 -2224.87948894 -2224.87948894 Force two-norm initial, final = 9.37846 4.009e-07 Force max component initial, final = 8.91831 1.8063e-07 Final line search alpha, max atom move = 1 1.8063e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1291 | 1.1291 | 1.1291 | 0.0 | 72.44 Neigh | 0.26141 | 0.26141 | 0.26141 | 0.0 | 16.77 Comm | 0.048147 | 0.048147 | 0.048147 | 0.0 | 3.09 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.05 Other | | 0.1191 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60110 ave 60110 max 60110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60110 Ave neighs/atom = 518.19 Neighbor list builds = 190 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687365 -2224.1426 -2224.1426 3962.6363 -4996.3737 6237.3898 10646.893 -2224.1426 0 1687400 -2224.1747 -2224.1747 180.85781 -89.469384 40.635191 591.40763 -2224.1747 0 1687500 -2224.177 -2224.177 -21.646673 -47.028479 -6.5326381 -11.378902 -2224.177 0 1687600 -2224.177 -2224.177 16.26116 41.128817 -35.19538 42.850044 -2224.177 0 1687700 -2224.177 -2224.177 4.948043 -6.1859082 0.65407739 20.37596 -2224.177 0 1687800 -2224.177 -2224.177 2.7198313 -9.2683437 4.211733 13.216104 -2224.177 0 1687900 -2224.177 -2224.177 0.42379097 -8.4580041 5.5923336 4.1370435 -2224.177 0 1688000 -2224.177 -2224.177 -0.048612714 -0.080148187 -0.066943799 0.0012538445 -2224.177 0 1688100 -2224.177 -2224.177 -0.044905473 -0.044288403 -0.048773112 -0.041654905 -2224.177 0 1688200 -2224.177 -2224.177 2.6030501e-05 -4.8983218e-05 5.0555131e-05 7.651959e-05 -2224.177 0 1688274 -2224.177 -2224.177 1.7047161e-05 1.5582305e-05 1.7365219e-05 1.8193959e-05 -2224.177 0 Loop time of 2.47475 on 1 procs for 909 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 = -2224.14260801 -2224.17704993 -2224.17704993 Force two-norm initial, final = 13.0226 4.31342e-08 Force max component initial, final = 10.0925 1.72457e-08 Final line search alpha, max atom move = 1 1.72457e-08 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7717 | 1.7717 | 1.7717 | 0.0 | 71.59 Neigh | 0.39691 | 0.39691 | 0.39691 | 0.0 | 16.04 Comm | 0.08663 | 0.08663 | 0.08663 | 0.0 | 3.50 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.04 Other | | 0.2182 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60046 ave 60046 max 60046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60046 Ave neighs/atom = 517.638 Neighbor list builds = 267 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688274 -2223.3333 -2223.3333 4496.9142 -4204.6621 5541.6339 12153.771 -2223.3333 0 1688300 -2223.373 -2223.373 608.6362 1113.2051 1598.3313 -885.62783 -2223.373 0 1688400 -2223.377 -2223.377 -66.707306 64.65957 84.763272 -349.54476 -2223.377 0 1688500 -2223.377 -2223.377 -13.013823 -47.195938 -3.6462647 11.800734 -2223.377 0 1688600 -2223.377 -2223.377 5.4750801 5.3159808 3.6687165 7.4405429 -2223.377 0 1688700 -2223.377 -2223.377 -3.1783416 -0.55163343 -3.4403673 -5.5430239 -2223.377 0 1688800 -2223.377 -2223.377 0.025529998 -0.027479421 -0.01209858 0.11616799 -2223.377 0 1688900 -2223.377 -2223.377 -0.0098781161 0.086255944 0.18989021 -0.30578051 -2223.377 0 1689000 -2223.377 -2223.377 0.015486799 0.0022899594 -0.005110979 0.049281417 -2223.377 0 1689100 -2223.377 -2223.377 -0.00017203206 -0.00010539564 -0.00025962149 -0.00015107906 -2223.377 0 1689200 -2223.377 -2223.377 -1.144784e-06 -1.1363028e-06 -1.4336003e-06 -8.6444907e-07 -2223.377 0 1689219 -2223.377 -2223.377 4.8486901e-08 5.0409962e-08 9.4456762e-08 5.9397771e-10 -2223.377 0 Loop time of 2.88757 on 1 procs for 945 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 = -2223.3332885 -2223.3770435 -2223.3770435 Force two-norm initial, final = 13.7752 1.54774e-10 Force max component initial, final = 11.5233 8.95688e-11 Final line search alpha, max atom move = 1 8.95688e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0957 | 2.0957 | 2.0957 | 0.0 | 72.58 Neigh | 0.3534 | 0.3534 | 0.3534 | 0.0 | 12.24 Comm | 0.12334 | 0.12334 | 0.12334 | 0.0 | 4.27 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.04 Other | | 0.3138 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60030 ave 60030 max 60030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60030 Ave neighs/atom = 517.5 Neighbor list builds = 209 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689219 -2222.5693 -2222.5693 4351.4481 -3400.8434 4690.0432 11765.144 -2222.5693 0 1689300 -2222.609 -2222.609 -494.47525 -224.23619 -22.927904 -1236.2617 -2222.609 0 1689400 -2222.6096 -2222.6096 4.556648 6.0028699 3.2719839 4.3950902 -2222.6096 0 1689500 -2222.6096 -2222.6096 -3.3503482 -2.6389919 -0.93909147 -6.4729612 -2222.6096 0 1689600 -2222.6096 -2222.6096 -2.8096032 -2.43659 -4.5928728 -1.3993469 -2222.6096 0 1689700 -2222.6096 -2222.6096 -0.12690217 -0.22995652 -0.22600808 0.075258085 -2222.6096 0 1689749 -2222.6096 -2222.6096 0.0080123008 -0.058302772 0.071692449 0.010647225 -2222.6096 0 Loop time of 1.96118 on 1 procs for 530 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 = -2222.56929815 -2222.60964584 -2222.60964584 Force two-norm initial, final = 12.9271 0.000186178 Force max component initial, final = 11.1576 6.80014e-05 Final line search alpha, max atom move = 1 6.80014e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2778 | 1.2778 | 1.2778 | 0.0 | 65.16 Neigh | 0.35637 | 0.35637 | 0.35637 | 0.0 | 18.17 Comm | 0.14327 | 0.14327 | 0.14327 | 0.0 | 7.31 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.03 Other | | 0.183 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59966 ave 59966 max 59966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59966 Ave neighs/atom = 516.948 Neighbor list builds = 156 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689749 -2221.9257 -2221.9257 3690.3726 -2588.3771 3669.5535 9989.9414 -2221.9257 0 1689800 -2221.9538 -2221.9538 362.02972 426.00772 230.86902 429.21242 -2221.9538 0 1689900 -2221.9551 -2221.9551 -34.881446 -36.263087 -32.186996 -36.194254 -2221.9551 0 1690000 -2221.9551 -2221.9551 -8.9943454 -11.357987 -12.345784 -3.279265 -2221.9551 0 1690100 -2221.9551 -2221.9551 -2.106247 -2.3131322 -4.3249175 0.31930861 -2221.9551 0 1690200 -2221.9551 -2221.9551 2.0999378 2.8347934 0.9194318 2.5455883 -2221.9551 0 1690300 -2221.9551 -2221.9551 -0.75989821 -0.066734685 -0.35396765 -1.8589923 -2221.9551 0 1690400 -2221.9551 -2221.9551 0.00060320595 0.003295136 0.029279505 -0.030765024 -2221.9551 0 1690500 -2221.9551 -2221.9551 0.00024663194 0.00071326494 0.0013768902 -0.0013502593 -2221.9551 0 1690600 -2221.9551 -2221.9551 9.2540125e-07 7.9573799e-06 7.73945e-07 -5.9551211e-06 -2221.9551 0 1690700 -2221.9551 -2221.9551 1.5163866e-06 2.2085015e-06 2.5644087e-07 2.0842174e-06 -2221.9551 0 1690751 -2221.9551 -2221.9551 1.3485319e-08 2.9051187e-08 3.1327471e-09 8.2720215e-09 -2221.9551 0 Loop time of 2.89853 on 1 procs for 1002 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 = -2221.9257164 -2221.95508377 -2221.95508377 Force two-norm initial, final = 10.8139 4.73912e-11 Force max component initial, final = 9.47631 2.75654e-11 Final line search alpha, max atom move = 1 2.75654e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0822 | 2.0822 | 2.0822 | 0.0 | 71.84 Neigh | 0.34073 | 0.34073 | 0.34073 | 0.0 | 11.76 Comm | 0.15928 | 0.15928 | 0.15928 | 0.0 | 5.50 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.017321 | 0.017321 | 0.017321 | 0.0 | 0.60 Other | | 0.2987 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59910 ave 59910 max 59910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59910 Ave neighs/atom = 516.466 Neighbor list builds = 200 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690751 -2221.4421 -2221.4421 2769.9437 -1833.5746 2606.019 7537.3868 -2221.4421 0 1690800 -2221.4582 -2221.4582 96.732424 546.56937 -103.00129 -153.3708 -2221.4582 0 1690900 -2221.4591 -2221.4591 75.756361 151.91084 27.478206 47.880033 -2221.4591 0 1691000 -2221.4591 -2221.4591 -2.9504039 -19.529617 -2.4301495 13.108555 -2221.4591 0 1691100 -2221.4591 -2221.4591 5.128639 5.0960497 9.5178727 0.7719946 -2221.4591 0 1691200 -2221.4591 -2221.4591 1.1868198 0.42287479 3.6173491 -0.47976453 -2221.4591 0 1691300 -2221.4591 -2221.4591 1.0985804 1.2714254 0.37653335 1.6477824 -2221.4591 0 1691400 -2221.4591 -2221.4591 1.2076495 0.98637555 -0.27687167 2.9134447 -2221.4591 0 1691500 -2221.4591 -2221.4591 0.035947749 -0.36542926 0.31605992 0.15721258 -2221.4591 0 1691600 -2221.4591 -2221.4591 0.15119648 1.9517437 -0.34304291 -1.1551114 -2221.4591 0 1691700 -2221.4591 -2221.4591 -0.09979356 -0.17942849 0.15957333 -0.27952552 -2221.4591 0 1691800 -2221.4591 -2221.4591 0.0032211594 -0.32384926 0.041202232 0.2923105 -2221.4591 0 1691900 -2221.4591 -2221.4591 0.00040459045 0.00047037634 0.00025206298 0.00049133204 -2221.4591 0 1692000 -2221.4591 -2221.4591 1.1937808e-05 8.0676432e-06 2.2671705e-05 5.0740767e-06 -2221.4591 0 1692022 -2221.4591 -2221.4591 1.9955324e-07 4.6957881e-07 3.9430654e-08 8.9650259e-08 -2221.4591 0 Loop time of 3.05786 on 1 procs for 1271 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 = -2221.44212808 -2221.45908176 -2221.45908176 Force two-norm initial, final = 8.08767 6.02534e-10 Force max component initial, final = 7.15133 4.45621e-10 Final line search alpha, max atom move = 1 4.45621e-10 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4773 | 2.4773 | 2.4773 | 0.0 | 81.01 Neigh | 0.21123 | 0.21123 | 0.21123 | 0.0 | 6.91 Comm | 0.10817 | 0.10817 | 0.10817 | 0.0 | 3.54 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.01 Modify | 0.0014894 | 0.0014894 | 0.0014894 | 0.0 | 0.05 Other | | 0.2594 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59887 ave 59887 max 59887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59887 Ave neighs/atom = 516.267 Neighbor list builds = 179 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 : 1692022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692022 -2221.1393 -2221.1393 1780.9146 -1132.3169 1672.7835 4802.2771 -2221.1393 0 1692100 -2221.1462 -2221.1462 2.1674143 -43.908047 -115.32492 165.73521 -2221.1462 0 1692200 -2221.1463 -2221.1463 0.43616821 16.336764 -17.990774 2.9625148 -2221.1463 0 1692300 -2221.1463 -2221.1463 -4.9474764 -1.4100624 -7.5975181 -5.8348488 -2221.1463 0 1692394 -2221.1463 -2221.1463 -0.32347983 -0.35947344 -0.33056938 -0.28039668 -2221.1463 0 Loop time of 0.856622 on 1 procs for 372 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 = -2221.1393245 -2221.14629906 -2221.14629906 Force two-norm initial, final = 5.14856 0.000736867 Force max component initial, final = 4.55703 0.000341161 Final line search alpha, max atom move = 1 0.000341161 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57058 | 0.57058 | 0.57058 | 0.0 | 66.61 Neigh | 0.15878 | 0.15878 | 0.15878 | 0.0 | 18.54 Comm | 0.048821 | 0.048821 | 0.048821 | 0.0 | 5.70 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.05 Other | | 0.07796 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59843 ave 59843 max 59843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59843 Ave neighs/atom = 515.888 Neighbor list builds = 128 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692394 -2221.0262 -2221.0262 684.5691 -404.81688 633.91463 1824.6096 -2221.0262 0 1692400 -2221.027 -2221.027 -51.963363 -362.23576 496.45195 -290.10628 -2221.027 0 1692500 -2221.0274 -2221.0274 0.31527162 1.5333875 3.1922178 -3.7797904 -2221.0274 0 1692600 -2221.0274 -2221.0274 -3.3551167 -3.6551637 1.2031743 -7.6133608 -2221.0274 0 1692700 -2221.0274 -2221.0274 1.0117584 1.415287 1.633837 -0.013848867 -2221.0274 0 1692800 -2221.0274 -2221.0274 -2.8660459 -2.1055939 -3.2786503 -3.2138937 -2221.0274 0 1692804 -2221.0274 -2221.0274 -0.046453868 -0.50741044 -0.10715084 0.47519968 -2221.0274 0 Loop time of 1.10089 on 1 procs for 410 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 = -2221.0261893 -2221.02740538 -2221.02740538 Force two-norm initial, final = 1.96582 0.000748573 Force max component initial, final = 1.73161 0.000481572 Final line search alpha, max atom move = 1 0.000481572 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79831 | 0.79831 | 0.79831 | 0.0 | 72.52 Neigh | 0.20123 | 0.20123 | 0.20123 | 0.0 | 18.28 Comm | 0.033161 | 0.033161 | 0.033161 | 0.0 | 3.01 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.04 Other | | 0.06755 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59843 ave 59843 max 59843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59843 Ave neighs/atom = 515.888 Neighbor list builds = 152 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692804 -2221.1053 -2221.1053 -428.83573 195.00774 -350.57189 -1130.943 -2221.1053 0 1692900 -2221.1059 -2221.1059 4.9709025 3.7917017 0.70858381 10.412422 -2221.1059 0 1693000 -2221.1059 -2221.1059 -4.6071889 3.5114365 -17.710402 0.37739882 -2221.1059 0 1693100 -2221.1059 -2221.1059 3.9190123 4.9763695 -4.3388927 11.11956 -2221.1059 0 1693200 -2221.1059 -2221.1059 0.41764056 -0.21376318 -0.03996731 1.5066522 -2221.1059 0 1693300 -2221.1059 -2221.1059 -0.20901434 -0.49554098 -0.15027778 0.018775746 -2221.1059 0 1693320 -2221.1059 -2221.1059 -0.26159875 -0.30958755 -0.67367277 0.19846408 -2221.1059 0 Loop time of 1.91012 on 1 procs for 516 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 = -2221.10531577 -2221.10591736 -2221.10591736 Force two-norm initial, final = 1.20978 0.000901138 Force max component initial, final = 1.07334 0.000639346 Final line search alpha, max atom move = 1 0.000639346 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.307 | 1.307 | 1.307 | 0.0 | 68.43 Neigh | 0.29454 | 0.29454 | 0.29454 | 0.0 | 15.42 Comm | 0.066288 | 0.066288 | 0.066288 | 0.0 | 3.47 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.03 Other | | 0.2415 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59815 ave 59815 max 59815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59815 Ave neighs/atom = 515.647 Neighbor list builds = 130 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693320 -2221.3741 -2221.3741 -1445.2835 931.8146 -1316.8992 -3950.7659 -2221.3741 0 1693400 -2221.379 -2221.379 -103.05586 -124.8977 -107.83813 -76.431756 -2221.379 0 1693500 -2221.3791 -2221.3791 2.2287967 2.1661959 2.4960254 2.0241688 -2221.3791 0 1693600 -2221.3791 -2221.3791 -1.954464 -1.8975618 -1.1671638 -2.7986663 -2221.3791 0 1693700 -2221.3791 -2221.3791 0.19371587 4.3203315 -2.3873732 -1.3518107 -2221.3791 0 1693733 -2221.3791 -2221.3791 -0.23711104 0.13167218 -0.28730369 -0.55570162 -2221.3791 0 Loop time of 1.62883 on 1 procs for 413 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.37408204 -2221.37910732 -2221.37910732 Force two-norm initial, final = 4.21974 0.000853571 Force max component initial, final = 3.74945 0.000527391 Final line search alpha, max atom move = 1 0.000527391 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1296 | 1.1296 | 1.1296 | 0.0 | 69.35 Neigh | 0.31139 | 0.31139 | 0.31139 | 0.0 | 19.12 Comm | 0.06785 | 0.06785 | 0.06785 | 0.0 | 4.17 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.03 Other | | 0.1194 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59791 ave 59791 max 59791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59791 Ave neighs/atom = 515.44 Neighbor list builds = 145 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 : 1693733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693733 -2221.8256 -2221.8256 -2384.9247 1662.6817 -2247.2442 -6570.2115 -2221.8256 0 1693800 -2221.839 -2221.839 33.232806 44.824779 35.269174 19.604465 -2221.839 0 1693900 -2221.8394 -2221.8394 7.5998579 31.772722 8.8852637 -17.858412 -2221.8394 0 1694000 -2221.8394 -2221.8394 0.97378969 1.5630853 -1.9512429 3.3095267 -2221.8394 0 1694100 -2221.8394 -2221.8394 0.22520612 0.85640934 0.5018022 -0.68259319 -2221.8394 0 1694200 -2221.8394 -2221.8394 -0.011317292 -0.2068163 0.11304722 0.059817195 -2221.8394 0 1694300 -2221.8394 -2221.8394 0.031477567 0.023142049 0.052872218 0.018418434 -2221.8394 0 1694400 -2221.8394 -2221.8394 -0.0022961287 -0.001781339 0.0010714891 -0.0061785362 -2221.8394 0 1694500 -2221.8394 -2221.8394 1.4490037e-06 -9.1963215e-05 4.6338236e-05 4.997199e-05 -2221.8394 0 1694534 -2221.8394 -2221.8394 5.7305565e-09 2.0136866e-08 -2.7668917e-10 -2.6685077e-09 -2221.8394 0 Loop time of 2.93007 on 1 procs for 801 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 = -2221.82563148 -2221.83936598 -2221.83936598 Force two-norm initial, final = 7.05063 4.83236e-11 Force max component initial, final = 6.23486 1.91054e-11 Final line search alpha, max atom move = 1 1.91054e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1597 | 2.1597 | 2.1597 | 0.0 | 73.71 Neigh | 0.34203 | 0.34203 | 0.34203 | 0.0 | 11.67 Comm | 0.13074 | 0.13074 | 0.13074 | 0.0 | 4.46 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.03 Other | | 0.2964 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59799 ave 59799 max 59799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59799 Ave neighs/atom = 515.509 Neighbor list builds = 164 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694534 -2222.4404 -2222.4404 -3205.037 2288.5545 -3141.8633 -8761.802 -2222.4404 0 1694600 -2222.4649 -2222.4649 -1022.3631 -552.13201 -484.20478 -2030.7525 -2222.4649 0 1694700 -2222.4653 -2222.4653 -148.43748 -321.59601 36.434594 -160.15102 -2222.4653 0 1694800 -2222.4654 -2222.4654 -15.152602 -16.114298 -6.7288761 -22.614632 -2222.4654 0 1694900 -2222.4654 -2222.4654 1.5418485 2.6604189 0.93967689 1.0254498 -2222.4654 0 1695000 -2222.4654 -2222.4654 -0.072063061 0.10672658 -0.24291883 -0.079996928 -2222.4654 0 1695078 -2222.4654 -2222.4654 0.68927494 0.3628031 1.2839697 0.42105207 -2222.4654 0 Loop time of 2.23309 on 1 procs for 544 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 = -2222.44043043 -2222.46537322 -2222.46537322 Force two-norm initial, final = 9.46376 0.00140215 Force max component initial, final = 8.31339 0.00121807 Final line search alpha, max atom move = 1 0.00121807 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5359 | 1.5359 | 1.5359 | 0.0 | 68.78 Neigh | 0.43104 | 0.43104 | 0.43104 | 0.0 | 19.30 Comm | 0.097423 | 0.097423 | 0.097423 | 0.0 | 4.36 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.03 Other | | 0.1679 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59788 ave 59788 max 59788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59788 Ave neighs/atom = 515.414 Neighbor list builds = 195 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 : 1695078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695078 -2223.1821 -2223.1821 -3885.1229 2900.9321 -4037.4782 -10518.823 -2223.1821 0 1695100 -2223.2136 -2223.2136 -326.73018 1105.2388 566.4365 -2651.8658 -2223.2136 0 1695200 -2223.218 -2223.218 -166.1868 -285.62207 -144.38268 -68.55566 -2223.218 0 1695300 -2223.218 -2223.218 17.48145 2.8976355 38.411418 11.135297 -2223.218 0 1695400 -2223.218 -2223.218 -2.0777381 -0.5023453 -1.487181 -4.2436879 -2223.218 0 1695500 -2223.218 -2223.218 -0.18949297 -0.15213834 -0.17435431 -0.24198625 -2223.218 0 1695600 -2223.218 -2223.218 -0.24929767 -0.17694391 -0.36002827 -0.21092084 -2223.218 0 1695632 -2223.218 -2223.218 -0.094429085 -0.1890907 -0.070254054 -0.023942501 -2223.218 0 Loop time of 2.21879 on 1 procs for 554 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.1821357 -2223.21803393 -2223.21803393 Force two-norm initial, final = 11.4685 0.000209163 Force max component initial, final = 9.97855 0.000179317 Final line search alpha, max atom move = 1 0.000179317 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5793 | 1.5793 | 1.5793 | 0.0 | 71.18 Neigh | 0.39729 | 0.39729 | 0.39729 | 0.0 | 17.91 Comm | 0.071845 | 0.071845 | 0.071845 | 0.0 | 3.24 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.03 Other | | 0.1696 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 168 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695632 -2223.9848 -2223.9848 -4107.9128 3638.9028 -4847.3798 -11115.261 -2223.9848 0 1695700 -2224.0249 -2224.0249 -61.081095 100.19284 -197.25377 -86.18236 -2224.0249 0 1695800 -2224.0259 -2224.0259 -7.6294971 -9.607461 -10.129199 -3.1518316 -2224.0259 0 1695900 -2224.0259 -2224.0259 6.3841394 15.529521 5.2657978 -1.6429003 -2224.0259 0 1696000 -2224.0259 -2224.0259 0.17821553 -0.71658642 3.778823 -2.52759 -2224.0259 0 1696100 -2224.0259 -2224.0259 0.77287008 1.9074309 -0.13794818 0.54912746 -2224.0259 0 1696200 -2224.0259 -2224.0259 0.076820976 -0.042429961 -0.30479692 0.57768981 -2224.0259 0 1696228 -2224.0259 -2224.0259 0.073635045 0.30873975 0.35357792 -0.44141254 -2224.0259 0 Loop time of 2.34918 on 1 procs for 596 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 = -2223.98481683 -2224.02588921 -2224.02588921 Force two-norm initial, final = 12.4598 0.000689983 Force max component initial, final = 10.5419 0.000418666 Final line search alpha, max atom move = 1 0.000418666 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6313 | 1.6313 | 1.6313 | 0.0 | 69.44 Neigh | 0.46384 | 0.46384 | 0.46384 | 0.0 | 19.74 Comm | 0.063149 | 0.063149 | 0.063149 | 0.0 | 2.69 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.03 Other | | 0.1901 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 208 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696228 -2224.736 -2224.736 -3741.4026 4461.2962 -5511.9367 -10173.567 -2224.736 0 1696300 -2224.7709 -2224.7709 50.195109 -187.70297 269.43065 68.857649 -2224.7709 0 1696400 -2224.7715 -2224.7715 -21.950012 0.68060306 28.10077 -94.631409 -2224.7715 0 1696500 -2224.7716 -2224.7716 -4.4561256 -7.9905271 -0.1946552 -5.1831945 -2224.7716 0 1696600 -2224.7716 -2224.7716 4.0301037 4.1438968 2.3431617 5.6032525 -2224.7716 0 1696700 -2224.7716 -2224.7716 0.22677519 0.37165312 0.7788456 -0.47017315 -2224.7716 0 1696800 -2224.7716 -2224.7716 0.087725545 0.064035364 0.19161749 0.0075237777 -2224.7716 0 1696900 -2224.7716 -2224.7716 -0.021762816 -0.167685 -0.24766939 0.35006594 -2224.7716 0 1697000 -2224.7716 -2224.7716 -0.00035154117 0.00039729924 -0.0003068586 -0.0011450642 -2224.7716 0 1697039 -2224.7716 -2224.7716 0.0048350843 0.0042040668 0.0070138106 0.0032873756 -2224.7716 0 Loop time of 2.12995 on 1 procs for 811 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 = -2224.7360209 -2224.77156097 -2224.77156097 Force two-norm initial, final = 12.1556 8.47261e-06 Force max component initial, final = 9.64644 6.64995e-06 Final line search alpha, max atom move = 1 6.64995e-06 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6173 | 1.6173 | 1.6173 | 0.0 | 75.93 Neigh | 0.30502 | 0.30502 | 0.30502 | 0.0 | 14.32 Comm | 0.068407 | 0.068407 | 0.068407 | 0.0 | 3.21 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.04 Other | | 0.138 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 174 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697039 -2225.267 -2225.267 -2567.2028 5250.9007 -5910.5649 -7041.9443 -2225.267 0 1697100 -2225.2846 -2225.2846 -32.074969 151.83076 -211.2646 -36.79106 -2225.2846 0 1697200 -2225.2853 -2225.2853 -12.58279 19.624751 16.361408 -73.73453 -2225.2853 0 1697300 -2225.2853 -2225.2853 -69.671742 -32.765106 -94.171158 -82.078962 -2225.2853 0 1697400 -2225.2853 -2225.2853 -2.5893816 -2.8406354 -2.1067295 -2.8207799 -2225.2853 0 1697500 -2225.2853 -2225.2853 -4.4584653 -11.20958 -2.8927201 0.72690453 -2225.2853 0 1697600 -2225.2853 -2225.2853 0.0011916093 0.00094959135 -0.019847172 0.022472409 -2225.2853 0 1697700 -2225.2853 -2225.2853 0.00010026029 -5.5232077e-05 -0.0003785381 0.00073455104 -2225.2853 0 1697727 -2225.2853 -2225.2853 8.439325e-05 0.0020684887 -0.0021740104 0.00035870152 -2225.2853 0 Loop time of 1.5386 on 1 procs for 688 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 = -2225.26702417 -2225.28534209 -2225.28534209 Force two-norm initial, final = 10.2723 3.00889e-06 Force max component initial, final = 6.67563 2.06104e-06 Final line search alpha, max atom move = 1 2.06104e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0997 | 1.0997 | 1.0997 | 0.0 | 71.47 Neigh | 0.2258 | 0.2258 | 0.2258 | 0.0 | 14.68 Comm | 0.053634 | 0.053634 | 0.053634 | 0.0 | 3.49 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.05 Other | | 0.1585 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 194 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697727 -2225.368 -2225.368 -392.25539 5926.4441 -5863.458 -1239.7522 -2225.368 0 1697800 -2225.3712 -2225.3712 -27.212604 -38.467652 -0.0045954086 -43.165564 -2225.3712 0 1697900 -2225.3713 -2225.3713 -26.772762 -25.683254 -39.873794 -14.761238 -2225.3713 0 1698000 -2225.3713 -2225.3713 -5.0831812 25.265529 -25.280167 -15.234905 -2225.3713 0 1698100 -2225.3713 -2225.3713 -0.24797139 1.6261587 -2.566266 0.19619309 -2225.3713 0 1698200 -2225.3713 -2225.3713 -0.65694823 -1.6173205 1.4432035 -1.7967277 -2225.3713 0 1698300 -2225.3713 -2225.3713 0.71692333 0.66262744 -0.64580087 2.1339434 -2225.3713 0 1698400 -2225.3713 -2225.3713 0.0057244977 -0.29030282 -0.05829739 0.3657737 -2225.3713 0 1698500 -2225.3713 -2225.3713 0.12486109 0.089976067 0.16120027 0.12340694 -2225.3713 0 1698559 -2225.3713 -2225.3713 -0.0023549586 -0.0022042706 -0.0016988523 -0.0031617531 -2225.3713 0 Loop time of 2.46771 on 1 procs for 832 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 = -2225.36802134 -2225.37126837 -2225.37126837 Force two-norm initial, final = 8.02244 4.39164e-06 Force max component initial, final = 5.61735 2.99689e-06 Final line search alpha, max atom move = 1 2.99689e-06 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8893 | 1.8893 | 1.8893 | 0.0 | 76.56 Neigh | 0.36459 | 0.36459 | 0.36459 | 0.0 | 14.77 Comm | 0.057336 | 0.057336 | 0.057336 | 0.0 | 2.32 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.04 Other | | 0.1554 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 176 Dangerous builds = 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 : 1698559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698559 -2224.8638 -2224.8638 2649.4882 6183.9939 -5296.8489 7061.3194 -2224.8638 0 1698600 -2224.8812 -2224.8812 -509.44127 -417.16125 -707.38389 -403.77866 -2224.8812 0 1698700 -2224.8824 -2224.8824 -60.320954 0.23756505 -148.44676 -32.753667 -2224.8824 0 1698800 -2224.8824 -2224.8824 -59.279737 -109.69077 -74.547241 6.3988029 -2224.8824 0 1698900 -2224.8825 -2224.8825 30.159366 4.6319984 17.777223 68.068876 -2224.8825 0 1699000 -2224.8825 -2224.8825 0.47098536 0.7660639 -0.16690895 0.81380113 -2224.8825 0 1699100 -2224.8825 -2224.8825 0.5926867 1.0231257 0.53566225 0.21927217 -2224.8825 0 1699200 -2224.8825 -2224.8825 0.17200399 0.25316138 0.11532414 0.14752644 -2224.8825 0 1699238 -2224.8825 -2224.8825 0.40697946 0.13472075 0.33638649 0.74983114 -2224.8825 0 Loop time of 1.6735 on 1 procs for 679 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 = -2224.86383365 -2224.88245714 -2224.88245714 Force two-norm initial, final = 10.4744 0.000938854 Force max component initial, final = 6.69288 0.000710678 Final line search alpha, max atom move = 1 0.000710678 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1882 | 1.1882 | 1.1882 | 0.0 | 71.00 Neigh | 0.30065 | 0.30065 | 0.30065 | 0.0 | 17.97 Comm | 0.07195 | 0.07195 | 0.07195 | 0.0 | 4.30 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.04 Other | | 0.1118 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59814 ave 59814 max 59814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59814 Ave neighs/atom = 515.638 Neighbor list builds = 228 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699238 -2223.725 -2223.725 5983.0991 5805.3935 -4277.8777 16421.781 -2223.725 0 1699300 -2223.804 -2223.804 621.44082 -852.77695 2447.6182 269.48117 -2223.804 0 1699400 -2223.806 -2223.806 5.5089931 145.0842 -175.57126 47.014039 -2223.806 0 1699500 -2223.8061 -2223.8061 -12.452698 -42.557232 -10.214412 15.413549 -2223.8061 0 1699600 -2223.8061 -2223.8061 -10.962327 -0.45853602 -3.8532774 -28.575168 -2223.8061 0 1699700 -2223.8061 -2223.8061 -7.716819 4.2609059 -0.42535659 -26.986006 -2223.8061 0 1699800 -2223.8061 -2223.8061 -2.9653881 -8.6172389 -2.894853 2.6159274 -2223.8061 0 1699900 -2223.8061 -2223.8061 -0.036717404 -0.44555386 0.2611657 0.074235939 -2223.8061 0 1700000 -2223.8061 -2223.8061 0.07267842 0.0065320732 0.10879119 0.10271199 -2223.8061 0 1700035 -2223.8061 -2223.8061 -0.0018160739 -0.005291951 -0.0033501135 0.0031938428 -2223.8061 0 Loop time of 2.20242 on 1 procs for 797 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.72499164 -2223.80608397 -2223.80608397 Force two-norm initial, final = 17.7477 1.14147e-05 Force max component initial, final = 15.5671 5.01769e-06 Final line search alpha, max atom move = 1 5.01769e-06 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4685 | 1.4685 | 1.4685 | 0.0 | 66.68 Neigh | 0.53485 | 0.53485 | 0.53485 | 0.0 | 24.28 Comm | 0.063478 | 0.063478 | 0.063478 | 0.0 | 2.88 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.04 Other | | 0.1344 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 322 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700035 -2222.1106 -2222.1106 8875.5377 4856.295 -3029.8606 24800.179 -2222.1106 0 1700100 -2222.2748 -2222.2748 1218.8385 5612.5745 -1453.5307 -502.5284 -2222.2748 0 1700200 -2222.2788 -2222.2788 287.3889 222.30682 272.86793 366.99196 -2222.2788 0 1700300 -2222.2789 -2222.2789 23.453534 -32.408635 45.504699 57.264537 -2222.2789 0 1700400 -2222.2789 -2222.2789 -27.6131 -72.052579 -2.1507132 -8.6360087 -2222.2789 0 1700500 -2222.2789 -2222.2789 -3.3739365 -2.1596684 -4.8299629 -3.1321782 -2222.2789 0 1700600 -2222.2789 -2222.2789 -1.3494309 -3.9473163 -0.39478139 0.29380485 -2222.2789 0 1700700 -2222.2789 -2222.2789 -0.28812406 0.11055058 -0.72132492 -0.25359782 -2222.2789 0 1700800 -2222.2789 -2222.2789 0.03963073 -0.014607435 0.056911787 0.076587837 -2222.2789 0 1700900 -2222.2789 -2222.2789 0.12527691 0.36243004 -0.06897119 0.08237189 -2222.2789 0 1700904 -2222.2789 -2222.2789 0.15623542 0.28385622 0.066773921 0.11807613 -2222.2789 0 Loop time of 1.74193 on 1 procs for 869 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 = -2222.11057832 -2222.2788705 -2222.2788705 Force two-norm initial, final = 25.2709 0.000320269 Force max component initial, final = 23.5168 0.000269298 Final line search alpha, max atom move = 1 0.000269298 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2211 | 1.2211 | 1.2211 | 0.0 | 70.10 Neigh | 0.29527 | 0.29527 | 0.29527 | 0.0 | 16.95 Comm | 0.065994 | 0.065994 | 0.065994 | 0.0 | 3.79 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.05 Other | | 0.1584 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 241 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700904 -2220.2741 -2220.2741 10453.888 3369.027 -1950.3036 29942.939 -2220.2741 0 1701000 -2220.5077 -2220.5077 -722.19884 493.55638 -2035.1946 -624.95832 -2220.5077 0 1701100 -2220.5088 -2220.5088 22.757444 10.704423 54.607912 2.9599973 -2220.5088 0 1701200 -2220.5088 -2220.5088 7.8916071 21.18492 -4.7968276 7.286729 -2220.5088 0 1701300 -2220.5088 -2220.5088 0.31956391 2.5534671 1.0144942 -2.6092697 -2220.5088 0 1701400 -2220.5088 -2220.5088 -0.0085104389 -0.038548471 0.0022947009 0.010722454 -2220.5088 0 1701402 -2220.5088 -2220.5088 -0.10912409 -0.17097998 -0.14198031 -0.014411979 -2220.5088 0 Loop time of 1.57469 on 1 procs for 498 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 = -2220.27405927 -2220.50883393 -2220.50883393 Force two-norm initial, final = 30.0141 0.000279599 Force max component initial, final = 28.4066 0.000162313 Final line search alpha, max atom move = 1 0.000162313 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93154 | 0.93154 | 0.93154 | 0.0 | 59.16 Neigh | 0.47346 | 0.47346 | 0.47346 | 0.0 | 30.07 Comm | 0.07276 | 0.07276 | 0.07276 | 0.0 | 4.62 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.04 Other | | 0.09625 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 210 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701402 -2218.4267 -2218.4267 10977.861 1918.458 -1109.7545 32124.88 -2218.4267 0 1701500 -2218.6825 -2218.6825 -274.21675 132.1922 -695.79883 -259.04363 -2218.6825 0 1701600 -2218.6863 -2218.6863 -4.6609539 5.9598328 1.724979 -21.667673 -2218.6863 0 1701700 -2218.6863 -2218.6863 -4.4053524 -17.844207 2.5643559 2.0637941 -2218.6863 0 1701800 -2218.6863 -2218.6863 -1.5836376 -2.4546918 -1.0195655 -1.2766556 -2218.6863 0 1701900 -2218.6863 -2218.6863 -5.1512927 -2.6768932 -4.8400809 -7.9369042 -2218.6863 0 1702000 -2218.6863 -2218.6863 0.06471449 0.062813228 0.090431949 0.040898292 -2218.6863 0 1702100 -2218.6863 -2218.6863 0.0044883836 0.0061834802 -0.005571129 0.0128528 -2218.6863 0 1702114 -2218.6863 -2218.6863 0.00013428675 0.0013404308 0.0075625052 -0.0085000758 -2218.6863 0 Loop time of 1.92066 on 1 procs for 712 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 = -2218.42665468 -2218.68633961 -2218.68633961 Force two-norm initial, final = 31.9924 2.07332e-05 Force max component initial, final = 30.4937 8.06778e-06 Final line search alpha, max atom move = 1 8.06778e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4154 | 1.4154 | 1.4154 | 0.0 | 73.70 Neigh | 0.28761 | 0.28761 | 0.28761 | 0.0 | 14.97 Comm | 0.061182 | 0.061182 | 0.061182 | 0.0 | 3.19 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.04 Other | | 0.1555 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59744 ave 59744 max 59744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59744 Ave neighs/atom = 515.034 Neighbor list builds = 242 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702114 -2216.6948 -2216.6948 10648.734 742.94228 -549.50966 31752.769 -2216.6948 0 1702200 -2216.941 -2216.941 316.00714 -218.0063 757.05834 408.96938 -2216.941 0 1702300 -2216.9428 -2216.9428 25.390753 55.918169 103.70041 -83.446325 -2216.9428 0 1702400 -2216.9429 -2216.9429 -6.5038978 -9.3947946 -7.1593557 -2.9575431 -2216.9429 0 1702500 -2216.9429 -2216.9429 -53.317055 -83.475693 -78.455083 1.9796114 -2216.9429 0 1702600 -2216.9429 -2216.9429 0.44135767 0.16338931 1.2398133 -0.079129594 -2216.9429 0 1702700 -2216.9429 -2216.9429 0.18679541 0.0060682189 0.30838684 0.24593118 -2216.9429 0 1702800 -2216.9429 -2216.9429 0.16828539 0.1944917 0.16498858 0.1453759 -2216.9429 0 1702900 -2216.9429 -2216.9429 -0.00024678851 -0.00035415659 0.00040349441 -0.00078970335 -2216.9429 0 1703000 -2216.9429 -2216.9429 2.4121524e-05 0.00010225077 -3.7800726e-05 7.9145277e-06 -2216.9429 0 1703100 -2216.9429 -2216.9429 1.1955019e-06 1.7459134e-06 1.2953441e-07 1.7110579e-06 -2216.9429 0 1703112 -2216.9429 -2216.9429 8.2740153e-08 -1.423943e-07 2.145935e-07 1.7602126e-07 -2216.9429 0 Loop time of 2.67323 on 1 procs for 998 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 = -2216.69475993 -2216.94287484 -2216.94287484 Force two-norm initial, final = 31.5368 3.73084e-10 Force max component initial, final = 30.1589 2.03937e-10 Final line search alpha, max atom move = 1 2.03937e-10 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0239 | 2.0239 | 2.0239 | 0.0 | 75.71 Neigh | 0.30908 | 0.30908 | 0.30908 | 0.0 | 11.56 Comm | 0.13256 | 0.13256 | 0.13256 | 0.0 | 4.96 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.04 Other | | 0.2063 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 237 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703112 -2215.1378 -2215.1378 9726.9726 -231.19671 -215.34835 29627.463 -2215.1378 0 1703200 -2215.3513 -2215.3513 -860.64814 -358.15101 -907.77935 -1316.0141 -2215.3513 0 1703300 -2215.3524 -2215.3524 18.639235 18.239397 16.536105 21.142205 -2215.3524 0 1703400 -2215.3524 -2215.3524 -81.611434 -108.44665 -44.612119 -91.775536 -2215.3524 0 1703500 -2215.3524 -2215.3524 -9.3987462 -12.034693 -15.345891 -0.81565445 -2215.3524 0 1703600 -2215.3524 -2215.3524 2.2405417 5.1205654 1.0334557 0.5676039 -2215.3524 0 1703700 -2215.3524 -2215.3524 0.15685821 0.74928669 -1.7851755 1.5064634 -2215.3524 0 1703800 -2215.3524 -2215.3524 0.037248527 0.0059004906 0.059720449 0.046124642 -2215.3524 0 Loop time of 1.8734 on 1 procs for 688 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 = -2215.1378166 -2215.35242333 -2215.35242333 Force two-norm initial, final = 29.3988 0.000268195 Force max component initial, final = 28.1578 6.42798e-05 Final line search alpha, max atom move = 1 6.42798e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1901 | 1.1901 | 1.1901 | 0.0 | 63.53 Neigh | 0.44437 | 0.44437 | 0.44437 | 0.0 | 23.72 Comm | 0.056784 | 0.056784 | 0.056784 | 0.0 | 3.03 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.04 Other | | 0.1813 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59760 ave 59760 max 59760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59760 Ave neighs/atom = 515.172 Neighbor list builds = 231 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703800 -2213.7756 -2213.7756 8669.3729 -691.61851 -42.980408 26742.718 -2213.7756 0 1703900 -2213.9479 -2213.9479 365.82864 731.02574 -330.50143 696.9616 -2213.9479 0 1704000 -2213.9494 -2213.9494 -44.359473 -3.3705554 -121.20358 -8.5042791 -2213.9494 0 1704100 -2213.9495 -2213.9495 -36.651362 -21.899031 56.143043 -144.1981 -2213.9495 0 1704200 -2213.9495 -2213.9495 -0.61148342 -2.073548 0.44765655 -0.20855882 -2213.9495 0 1704300 -2213.9495 -2213.9495 -0.56868731 4.9035812 -3.8823326 -2.7273105 -2213.9495 0 1704400 -2213.9495 -2213.9495 0.23676975 0.42855473 -0.31103462 0.59278916 -2213.9495 0 1704500 -2213.9495 -2213.9495 0.1176771 0.28704487 0.11792643 -0.051939983 -2213.9495 0 1704590 -2213.9495 -2213.9495 0.028694811 0.028447285 0.034466481 0.023170667 -2213.9495 0 Loop time of 2.1771 on 1 procs for 790 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 = -2213.77561253 -2213.94946545 -2213.94946545 Force two-norm initial, final = 26.5207 6.8487e-05 Force max component initial, final = 25.4312 3.27922e-05 Final line search alpha, max atom move = 1 3.27922e-05 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4425 | 1.4425 | 1.4425 | 0.0 | 66.26 Neigh | 0.36402 | 0.36402 | 0.36402 | 0.0 | 16.72 Comm | 0.12525 | 0.12525 | 0.12525 | 0.0 | 5.75 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.04 Other | | 0.2443 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59760 ave 59760 max 59760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59760 Ave neighs/atom = 515.172 Neighbor list builds = 256 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704590 -2212.61 -2212.61 7477.3385 -1019.6458 37.307244 23414.354 -2212.61 0 1704600 -2212.7171 -2212.7171 1237.7522 2124.2951 -2378.0577 3967.0192 -2212.7171 0 1704700 -2212.7432 -2212.7432 -298.18029 -203.97107 -231.26627 -459.30352 -2212.7432 0 1704800 -2212.7434 -2212.7434 -17.696197 -16.940071 -23.410285 -12.738235 -2212.7434 0 1704900 -2212.7435 -2212.7435 -7.0228144 -7.6803719 3.8292972 -17.217369 -2212.7435 0 1705000 -2212.7435 -2212.7435 -1.8594749 -2.0590633 -1.9355368 -1.5838245 -2212.7435 0 1705100 -2212.7435 -2212.7435 -0.040535364 -0.10778827 -0.1936155 0.17979767 -2212.7435 0 1705200 -2212.7435 -2212.7435 0.0031028588 0.26203885 -0.069280448 -0.18344983 -2212.7435 0 1705300 -2212.7435 -2212.7435 -0.46020432 -0.66977767 -0.17511299 -0.53572229 -2212.7435 0 1705309 -2212.7435 -2212.7435 0.0988459 0.44420693 -0.2521234 0.10445417 -2212.7435 0 Loop time of 2.01132 on 1 procs for 719 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 = -2212.61004864 -2212.7434565 -2212.7434565 Force two-norm initial, final = 23.2153 0.000522975 Force max component initial, final = 22.2783 0.00042289 Final line search alpha, max atom move = 1 0.00042289 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3136 | 1.3136 | 1.3136 | 0.0 | 65.31 Neigh | 0.43991 | 0.43991 | 0.43991 | 0.0 | 21.87 Comm | 0.074455 | 0.074455 | 0.074455 | 0.0 | 3.70 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.04 Other | | 0.1823 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59734 ave 59734 max 59734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59734 Ave neighs/atom = 514.948 Neighbor list builds = 236 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705309 -2211.6347 -2211.6347 6218.046 -1203.3074 104.10229 19753.343 -2211.6347 0 1705400 -2211.73 -2211.73 473.01151 613.17431 191.30755 614.55267 -2211.73 0 1705500 -2211.7311 -2211.7311 -72.864102 -152.85424 -1.2563893 -64.48168 -2211.7311 0 1705600 -2211.7312 -2211.7312 -192.90288 -119.36972 -351.99521 -107.3437 -2211.7312 0 1705700 -2211.7312 -2211.7312 0.74500449 0.55390707 0.98536263 0.69574377 -2211.7312 0 1705800 -2211.7312 -2211.7312 0.11395203 -0.12392227 0.37819905 0.087579329 -2211.7312 0 1705900 -2211.7312 -2211.7312 0.36690503 -1.3864015 1.0801385 1.4069781 -2211.7312 0 1706000 -2211.7312 -2211.7312 -0.19693387 -0.14108093 -0.099540952 -0.35017972 -2211.7312 0 1706100 -2211.7312 -2211.7312 0.023071223 0.022191427 0.064237108 -0.017214867 -2211.7312 0 1706185 -2211.7312 -2211.7312 0.010322568 0.017003855 -0.014332421 0.028296271 -2211.7312 0 Loop time of 1.88832 on 1 procs for 876 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 = -2211.63474249 -2211.73117065 -2211.73117065 Force two-norm initial, final = 19.6008 3.90028e-05 Force max component initial, final = 18.8043 2.69367e-05 Final line search alpha, max atom move = 1 2.69367e-05 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3619 | 1.3619 | 1.3619 | 0.0 | 72.12 Neigh | 0.28703 | 0.28703 | 0.28703 | 0.0 | 15.20 Comm | 0.068797 | 0.068797 | 0.068797 | 0.0 | 3.64 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.05 Other | | 0.1693 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59692 ave 59692 max 59692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59692 Ave neighs/atom = 514.586 Neighbor list builds = 231 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706185 -2210.8379 -2210.8379 5024.2693 -1213.8902 73.72971 16212.968 -2210.8379 0 1706200 -2210.8941 -2210.8941 901.18073 3094.2767 -1906.7137 1515.9792 -2210.8941 0 1706300 -2210.9037 -2210.9037 -86.599697 -160.45083 133.92258 -233.27084 -2210.9037 0 1706400 -2210.9038 -2210.9038 10.239913 8.1733999 12.234002 10.312338 -2210.9038 0 1706500 -2210.9038 -2210.9038 -22.969058 -17.319203 -47.455148 -4.1328237 -2210.9038 0 1706600 -2210.9038 -2210.9038 -0.9484951 -0.43111114 -6.0913737 3.6769995 -2210.9038 0 1706700 -2210.9038 -2210.9038 -0.32895398 0.041147831 -0.63262251 -0.39538727 -2210.9038 0 1706800 -2210.9038 -2210.9038 0.064314072 0.035477949 0.044088294 0.11337597 -2210.9038 0 1706900 -2210.9038 -2210.9038 -0.039765119 -0.065448039 -0.0098235586 -0.044023761 -2210.9038 0 1707000 -2210.9038 -2210.9038 -4.3372679e-05 0.00027315641 0.00013102187 -0.00053429631 -2210.9038 0 1707100 -2210.9038 -2210.9038 -0.00087205941 -0.00043814275 -0.00117435 -0.0010036855 -2210.9038 0 1707168 -2210.9038 -2210.9038 -6.1919918e-05 -5.6504155e-05 -8.5756045e-05 -4.3499555e-05 -2210.9038 0 Loop time of 2.53627 on 1 procs for 983 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 = -2210.83792342 -2210.90381976 -2210.90381976 Force two-norm initial, final = 16.098 1.12359e-07 Force max component initial, final = 15.4406 8.16967e-08 Final line search alpha, max atom move = 1 8.16967e-08 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9006 | 1.9006 | 1.9006 | 0.0 | 74.94 Neigh | 0.30653 | 0.30653 | 0.30653 | 0.0 | 12.09 Comm | 0.088527 | 0.088527 | 0.088527 | 0.0 | 3.49 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.01 Modify | 0.0015671 | 0.0015671 | 0.0015671 | 0.0 | 0.06 Other | | 0.2387 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 212 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707168 -2210.2111 -2210.2111 3924.0896 -1064.4461 75.760603 12760.954 -2210.2111 0 1707200 -2210.2494 -2210.2494 -233.32611 -283.01669 -235.32516 -181.63649 -2210.2494 0 1707300 -2210.2526 -2210.2526 11.524204 5.5158924 15.831956 13.224764 -2210.2526 0 1707400 -2210.2527 -2210.2527 18.03731 11.060711 24.878406 18.172814 -2210.2527 0 1707500 -2210.2527 -2210.2527 -1.205678 -1.4878119 -1.2562842 -0.87293787 -2210.2527 0 1707600 -2210.2527 -2210.2527 1.2895258 2.2387523 0.47457727 1.1552478 -2210.2527 0 1707700 -2210.2527 -2210.2527 0.59876957 1.100376 -0.59567693 1.2916096 -2210.2527 0 1707800 -2210.2527 -2210.2527 0.40900944 0.64558907 -0.14968216 0.73112141 -2210.2527 0 1707900 -2210.2527 -2210.2527 -0.13201779 0.062574264 -0.14124027 -0.31738735 -2210.2527 0 1708000 -2210.2527 -2210.2527 0.00069787796 0.0016248813 -7.7451876e-05 0.00054620446 -2210.2527 0 1708052 -2210.2527 -2210.2527 0.000636995 0.002752068 -0.0017737025 0.00093261955 -2210.2527 0 Loop time of 1.96293 on 1 procs for 884 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 = -2210.21110295 -2210.25267597 -2210.25267597 Force two-norm initial, final = 12.6782 3.93857e-06 Force max component initial, final = 12.1574 2.62272e-06 Final line search alpha, max atom move = 1 2.62272e-06 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4099 | 1.4099 | 1.4099 | 0.0 | 71.83 Neigh | 0.33723 | 0.33723 | 0.33723 | 0.0 | 17.18 Comm | 0.067817 | 0.067817 | 0.067817 | 0.0 | 3.45 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.05 Other | | 0.1468 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 196 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708052 -2209.745 -2209.745 2912.6222 -815.42004 50.379078 9502.9075 -2209.745 0 1708100 -2209.7675 -2209.7675 -346.30545 -246.35652 324.33702 -1116.8968 -2209.7675 0 1708200 -2209.7684 -2209.7684 20.372565 -21.893849 -0.85862287 83.870165 -2209.7684 0 1708300 -2209.7684 -2209.7684 15.49609 27.716133 -23.009601 41.781738 -2209.7684 0 1708400 -2209.7684 -2209.7684 -8.70614 -5.1010957 -17.204252 -3.813072 -2209.7684 0 1708500 -2209.7684 -2209.7684 -0.020333985 -2.3199556 1.8434456 0.415508 -2209.7684 0 1708600 -2209.7684 -2209.7684 0.2768514 0.14379986 0.42267265 0.26408168 -2209.7684 0 1708700 -2209.7684 -2209.7684 0.28790757 0.14112947 0.38626019 0.33633305 -2209.7684 0 1708800 -2209.7684 -2209.7684 0.48494243 0.35965296 0.80687039 0.28830393 -2209.7684 0 1708866 -2209.7684 -2209.7684 -0.045166715 -0.072015204 -0.026342474 -0.037142467 -2209.7684 0 Loop time of 2.1014 on 1 procs for 814 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.74503933 -2209.76841153 -2209.76841153 Force two-norm initial, final = 9.44034 8.21887e-05 Force max component initial, final = 9.05603 6.86449e-05 Final line search alpha, max atom move = 1 6.86449e-05 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4344 | 1.4344 | 1.4344 | 0.0 | 68.26 Neigh | 0.38845 | 0.38845 | 0.38845 | 0.0 | 18.49 Comm | 0.080739 | 0.080739 | 0.080739 | 0.0 | 3.84 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.04 Other | | 0.1968 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 225 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 : 1708866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708866 -2209.4335 -2209.4335 1877.5521 -649.53816 30.695762 6251.4988 -2209.4335 0 1708900 -2209.4432 -2209.4432 -402.04568 -274.52932 -393.39215 -538.21557 -2209.4432 0 1709000 -2209.444 -2209.444 4.2120018 183.08146 -37.214122 -133.23133 -2209.444 0 1709100 -2209.4441 -2209.4441 -11.866782 -6.6555437 -27.874071 -1.070732 -2209.4441 0 1709200 -2209.4441 -2209.4441 -5.7509097 -7.5846941 -7.2280081 -2.4400269 -2209.4441 0 1709300 -2209.4441 -2209.4441 -0.032091391 -0.054855514 -0.047527925 0.0061092674 -2209.4441 0 1709400 -2209.4441 -2209.4441 0.0022978095 0.014678099 -0.014856601 0.0070719312 -2209.4441 0 1709500 -2209.4441 -2209.4441 0.0023771161 0.0020336276 0.0031819507 0.0019157701 -2209.4441 0 1709581 -2209.4441 -2209.4441 0.0027399582 0.0016781185 0.0040044115 0.0025373447 -2209.4441 0 Loop time of 1.67198 on 1 procs for 715 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 = -2209.43350155 -2209.44405362 -2209.44405362 Force two-norm initial, final = 6.22667 4.87878e-06 Force max component initial, final = 5.95882 3.81743e-06 Final line search alpha, max atom move = 1 3.81743e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1049 | 1.1049 | 1.1049 | 0.0 | 66.08 Neigh | 0.30978 | 0.30978 | 0.30978 | 0.0 | 18.53 Comm | 0.093853 | 0.093853 | 0.093853 | 0.0 | 5.61 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.04 Other | | 0.1626 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 Neighbor list builds = 181 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709581 -2209.2721 -2209.2721 1056.1112 -189.79141 49.671278 3308.4538 -2209.2721 0 1709600 -2209.2748 -2209.2748 138.48428 244.41706 157.73824 13.297534 -2209.2748 0 1709700 -2209.2752 -2209.2752 13.977339 40.404223 -8.3895737 9.9173692 -2209.2752 0 1709800 -2209.2752 -2209.2752 -0.85402272 7.061597 0.013368193 -9.6370334 -2209.2752 0 1709900 -2209.2752 -2209.2752 1.4998966 2.1630759 2.8425509 -0.50593691 -2209.2752 0 1710000 -2209.2752 -2209.2752 0.49183856 0.45310794 0.53200843 0.49039931 -2209.2752 0 1710100 -2209.2752 -2209.2752 -0.052405358 -0.06199825 0.030992774 -0.1262106 -2209.2752 0 1710149 -2209.2752 -2209.2752 0.039960583 -0.008116991 -0.0092553339 0.13725407 -2209.2752 0 Loop time of 1.51366 on 1 procs for 568 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 = -2209.27213635 -2209.27520064 -2209.27520064 Force two-norm initial, final = 3.28518 0.000137851 Force max component initial, final = 3.15402 0.000130848 Final line search alpha, max atom move = 1 0.000130848 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0556 | 1.0556 | 1.0556 | 0.0 | 69.74 Neigh | 0.25078 | 0.25078 | 0.25078 | 0.0 | 16.57 Comm | 0.069747 | 0.069747 | 0.069747 | 0.0 | 4.61 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.04 Other | | 0.1367 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 1710149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710149 -2209.2587 -2209.2587 136.82177 0.37076581 42.705525 367.38902 -2209.2587 0 1710200 -2209.2589 -2209.2589 2.0987608 0.4651767 -13.477968 19.309074 -2209.2589 0 1710300 -2209.2589 -2209.2589 21.335223 23.027496 37.038036 3.9401381 -2209.2589 0 1710400 -2209.2589 -2209.2589 -0.16007506 -0.51415677 -0.23607028 0.27000185 -2209.2589 0 1710500 -2209.2589 -2209.2589 -0.65843264 -0.75582424 -0.48513403 -0.73433964 -2209.2589 0 1710600 -2209.2589 -2209.2589 -0.10302781 -0.1319616 -0.11562528 -0.061496545 -2209.2589 0 1710700 -2209.2589 -2209.2589 -0.0047634316 -0.0053569498 0.002225145 -0.01115849 -2209.2589 0 1710800 -2209.2589 -2209.2589 -0.00018035676 7.0017665e-06 -0.0002061237 -0.00034194835 -2209.2589 0 1710900 -2209.2589 -2209.2589 -2.7659835e-07 4.2950215e-06 1.2263986e-05 -1.7388803e-05 -2209.2589 0 1710978 -2209.2589 -2209.2589 5.2054382e-08 9.3374637e-08 6.3210003e-08 -4.2149525e-10 -2209.2589 0 Loop time of 2.43301 on 1 procs for 829 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 = -2209.25870313 -2209.25890014 -2209.25890014 Force two-norm initial, final = 0.421426 1.89776e-10 Force max component initial, final = 0.350268 8.90242e-11 Final line search alpha, max atom move = 1 8.90242e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8538 | 1.8538 | 1.8538 | 0.0 | 76.19 Neigh | 0.24515 | 0.24515 | 0.24515 | 0.0 | 10.08 Comm | 0.10375 | 0.10375 | 0.10375 | 0.0 | 4.26 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.04 Other | | 0.2291 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 1710978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710978 -2209.3921 -2209.3921 -755.99052 226.47087 7.3687015 -2501.8111 -2209.3921 0 1711000 -2209.3939 -2209.3939 -97.522709 173.06275 -350.76527 -114.86561 -2209.3939 0 1711100 -2209.3941 -2209.3941 -124.85791 -41.642711 -269.1515 -63.779517 -2209.3941 0 1711200 -2209.3941 -2209.3941 -0.38757062 1.7264729 0.31119216 -3.2003769 -2209.3941 0 1711300 -2209.3941 -2209.3941 0.78133033 0.93406163 0.66470349 0.74522587 -2209.3941 0 1711400 -2209.3941 -2209.3941 3.2748525 4.8829215 2.6599586 2.2816775 -2209.3941 0 1711500 -2209.3941 -2209.3941 0.044513575 0.13758128 -0.00028592111 -0.003754636 -2209.3941 0 1711600 -2209.3941 -2209.3941 0.10901172 -0.059726414 0.26799829 0.11876328 -2209.3941 0 1711700 -2209.3941 -2209.3941 0.071718717 0.065117966 0.064935469 0.085102715 -2209.3941 0 1711800 -2209.3941 -2209.3941 -0.0001189724 0.00040125218 0.0020713852 -0.0028295545 -2209.3941 0 1711900 -2209.3941 -2209.3941 -1.9093844e-05 -2.0037112e-05 -2.3313408e-06 -3.491308e-05 -2209.3941 0 1712000 -2209.3941 -2209.3941 3.1241354e-07 -1.1540546e-06 8.0517108e-07 1.2861241e-06 -2209.3941 0 1712016 -2209.3941 -2209.3941 -3.2523953e-08 1.4831991e-07 2.1722895e-08 -2.6761467e-07 -2209.3941 0 Loop time of 2.11131 on 1 procs for 1038 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.39211198 -2209.3940767 -2209.3940767 Force two-norm initial, final = 2.49677 3.69725e-10 Force max component initial, final = 2.38525 2.55146e-10 Final line search alpha, max atom move = 1 2.55146e-10 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7301 | 1.7301 | 1.7301 | 0.0 | 81.94 Neigh | 0.12742 | 0.12742 | 0.12742 | 0.0 | 6.04 Comm | 0.063965 | 0.063965 | 0.063965 | 0.0 | 3.03 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.05 Other | | 0.1884 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 1712016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712016 -2209.6748 -2209.6748 -1634.0665 475.34495 -64.77165 -5312.7727 -2209.6748 0 1712100 -2209.6829 -2209.6829 10.265675 -59.272593 162.93135 -72.861728 -2209.6829 0 1712200 -2209.683 -2209.683 -7.1107044 -26.274247 -11.481533 16.423667 -2209.683 0 1712300 -2209.683 -2209.683 -31.776952 -63.818937 -16.519098 -14.992819 -2209.683 0 1712400 -2209.683 -2209.683 1.8807655 1.9372912 1.5659698 2.1390356 -2209.683 0 1712500 -2209.683 -2209.683 2.6316929 3.2283042 -1.0221321 5.6889064 -2209.683 0 1712600 -2209.683 -2209.683 -0.059304105 -0.034865787 0.068313491 -0.21136002 -2209.683 0 1712700 -2209.683 -2209.683 -0.086731037 -0.099586556 -0.10595819 -0.054648361 -2209.683 0 1712800 -2209.683 -2209.683 -3.0621047e-05 9.549433e-05 3.1292539e-05 -0.00021865001 -2209.683 0 1712900 -2209.683 -2209.683 -9.0768788e-07 5.7583466e-06 -1.4256383e-06 -7.0557719e-06 -2209.683 0 1712993 -2209.683 -2209.683 -2.6530305e-07 -4.0928685e-07 -7.8988182e-08 -3.076341e-07 -2209.683 0 Loop time of 2.55813 on 1 procs for 977 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 = -2209.67481883 -2209.68302689 -2209.68302689 Force two-norm initial, final = 5.28354 5.16769e-10 Force max component initial, final = 5.06493 3.90138e-10 Final line search alpha, max atom move = 1 3.90138e-10 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9369 | 1.9369 | 1.9369 | 0.0 | 75.72 Neigh | 0.32006 | 0.32006 | 0.32006 | 0.0 | 12.51 Comm | 0.10045 | 0.10045 | 0.10045 | 0.0 | 3.93 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 0.05 Other | | 0.1993 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 206 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 : 1712993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712993 -2210.1115 -2210.1115 -2515.448 654.14365 -92.513788 -8107.9738 -2210.1115 0 1713000 -2210.1243 -2210.1243 58.236403 187.93847 -441.03521 427.80595 -2210.1243 0 1713100 -2210.1304 -2210.1304 -118.09637 -236.6442 -171.7502 54.105279 -2210.1304 0 1713200 -2210.1305 -2210.1305 -105.96268 -79.787636 -61.139119 -176.96129 -2210.1305 0 1713300 -2210.1305 -2210.1305 0.52069085 32.807304 -28.242188 -3.0030433 -2210.1305 0 1713400 -2210.1305 -2210.1305 0.031858442 -0.0070020057 -0.018545631 0.12112296 -2210.1305 0 1713500 -2210.1305 -2210.1305 0.011199457 0.011809256 0.0060250845 0.01576403 -2210.1305 0 1713600 -2210.1305 -2210.1305 2.7155239e-06 2.117035e-06 -1.9711061e-06 8.0006429e-06 -2210.1305 0 1713613 -2210.1305 -2210.1305 -2.7897649e-05 -7.4947657e-06 -5.3675509e-05 -2.2522672e-05 -2210.1305 0 Loop time of 1.45808 on 1 procs for 620 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 = -2210.11151317 -2210.130544 -2210.130544 Force two-norm initial, final = 8.05112 6.41961e-08 Force max component initial, final = 7.72871 5.11554e-08 Final line search alpha, max atom move = 1 5.11554e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0341 | 1.0341 | 1.0341 | 0.0 | 70.92 Neigh | 0.23745 | 0.23745 | 0.23745 | 0.0 | 16.29 Comm | 0.049559 | 0.049559 | 0.049559 | 0.0 | 3.40 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.05 Other | | 0.1361 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59598 ave 59598 max 59598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59598 Ave neighs/atom = 513.776 Neighbor list builds = 204 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713613 -2210.7084 -2210.7084 -3368.1179 838.68235 -91.639708 -10851.396 -2210.7084 0 1713700 -2210.7423 -2210.7423 -782.99732 -539.035 -1237.307 -572.64999 -2210.7423 0 1713800 -2210.7429 -2210.7429 -20.420371 -18.588271 -41.279407 -1.3934342 -2210.7429 0 1713900 -2210.7429 -2210.7429 -42.212032 -62.008127 -42.423376 -22.204595 -2210.7429 0 1714000 -2210.7429 -2210.7429 -1.6014397 -0.82016184 -1.2909713 -2.693186 -2210.7429 0 1714100 -2210.7429 -2210.7429 0.3130807 -0.04849628 0.5520708 0.43566757 -2210.7429 0 1714200 -2210.7429 -2210.7429 -0.13248926 -0.40847454 -0.0048895103 0.015896274 -2210.7429 0 1714300 -2210.7429 -2210.7429 -0.102934 -0.10845093 -0.23662034 0.03626928 -2210.7429 0 1714400 -2210.7429 -2210.7429 0.0054449142 0.0066379775 0.00029783236 0.0093989327 -2210.7429 0 1714484 -2210.7429 -2210.7429 -6.1005965e-05 -4.9236375e-05 -6.9549013e-05 -6.4232506e-05 -2210.7429 0 Loop time of 2.06054 on 1 procs for 871 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 = -2210.70837713 -2210.74291218 -2210.74291218 Force two-norm initial, final = 10.7706 1.04883e-07 Force max component initial, final = 10.3417 6.62659e-08 Final line search alpha, max atom move = 1 6.62659e-08 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5383 | 1.5383 | 1.5383 | 0.0 | 74.66 Neigh | 0.29091 | 0.29091 | 0.29091 | 0.0 | 14.12 Comm | 0.066762 | 0.066762 | 0.066762 | 0.0 | 3.24 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.05 Other | | 0.1634 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59603 ave 59603 max 59603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59603 Ave neighs/atom = 513.819 Neighbor list builds = 252 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714484 -2211.4742 -2211.4742 -4226.6908 964.3639 -130.84286 -13513.593 -2211.4742 0 1714500 -2211.5203 -2211.5203 -608.07658 -1580.8793 644.41366 -887.76407 -2211.5203 0 1714600 -2211.5285 -2211.5285 -992.93223 -1428.6216 -856.75461 -693.4205 -2211.5285 0 1714700 -2211.529 -2211.529 16.591791 31.748954 -3.6308898 21.657309 -2211.529 0 1714800 -2211.529 -2211.529 3.8057444 4.0961078 -0.47004517 7.7911706 -2211.529 0 1714900 -2211.529 -2211.529 -0.82156093 -0.1048189 -3.9719167 1.6120528 -2211.529 0 1715000 -2211.529 -2211.529 0.25820976 0.73882763 2.133157 -2.0973554 -2211.529 0 1715073 -2211.529 -2211.529 -0.021127744 -0.39680699 0.41607912 -0.082655358 -2211.529 0 Loop time of 1.53239 on 1 procs for 589 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2211.47419275 -2211.52898591 -2211.52898591 Force two-norm initial, final = 13.4114 0.000646931 Force max component initial, final = 12.8753 0.000396305 Final line search alpha, max atom move = 1 0.000396305 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.029 | 1.029 | 1.029 | 0.0 | 67.15 Neigh | 0.31841 | 0.31841 | 0.31841 | 0.0 | 20.78 Comm | 0.063129 | 0.063129 | 0.063129 | 0.0 | 4.12 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.04 Other | | 0.1211 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 228 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715073 -2212.418 -2212.418 -5118.1836 942.6172 -117.76698 -16179.401 -2212.418 0 1715100 -2212.4911 -2212.4911 865.7452 -2148.4522 2603.5146 2142.1731 -2212.4911 0 1715200 -2212.4976 -2212.4976 -322.51793 -238.55815 -709.30513 -19.690501 -2212.4976 0 1715300 -2212.498 -2212.498 -17.495148 -35.417781 -15.664363 -1.4032993 -2212.498 0 1715400 -2212.4981 -2212.4981 9.5630239 0.40955763 19.110153 9.1693608 -2212.4981 0 1715500 -2212.4981 -2212.4981 0.29245158 0.41596724 0.36112418 0.10026333 -2212.4981 0 1715600 -2212.4981 -2212.4981 -0.072509626 -0.025012084 -0.047279983 -0.14523681 -2212.4981 0 1715700 -2212.4981 -2212.4981 -0.047835365 -0.087277347 -0.066137986 0.0099092375 -2212.4981 0 1715800 -2212.4981 -2212.4981 0.068596646 0.14674321 -0.012591475 0.071638206 -2212.4981 0 1715900 -2212.4981 -2212.4981 -0.00033798608 -0.00019032298 -9.3685285e-05 -0.00072994999 -2212.4981 0 1716000 -2212.4981 -2212.4981 1.0097266e-06 2.572686e-07 -8.5984264e-07 3.6317538e-06 -2212.4981 0 1716071 -2212.4981 -2212.4981 -5.5833339e-08 -3.5053303e-08 -1.5214465e-07 1.9697937e-08 -2212.4981 0 Loop time of 2.3582 on 1 procs for 998 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 = -2212.4180089 -2212.49805442 -2212.49805442 Force two-norm initial, final = 16.0457 3.41495e-10 Force max component initial, final = 15.4099 1.44855e-10 Final line search alpha, max atom move = 1 1.44855e-10 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6662 | 1.6662 | 1.6662 | 0.0 | 70.65 Neigh | 0.40356 | 0.40356 | 0.40356 | 0.0 | 17.11 Comm | 0.071431 | 0.071431 | 0.071431 | 0.0 | 3.03 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.05 Other | | 0.2157 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 214 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716071 -2213.5489 -2213.5489 -5922.5663 906.99813 13.622141 -18688.319 -2213.5489 0 1716100 -2213.649 -2213.649 -185.51951 -809.85037 1711.8287 -1458.5369 -2213.649 0 1716200 -2213.6579 -2213.6579 110.98459 492.35441 -130.43468 -28.965968 -2213.6579 0 1716300 -2213.6584 -2213.6584 73.293621 48.946385 56.902171 114.03231 -2213.6584 0 1716400 -2213.6585 -2213.6585 -13.528206 -21.416285 10.87872 -30.047053 -2213.6585 0 1716500 -2213.6585 -2213.6585 -5.7701638 -8.9303991 -3.1408175 -5.2392747 -2213.6585 0 1716600 -2213.6585 -2213.6585 2.9322706 2.7136672 6.2779474 -0.19480281 -2213.6585 0 1716700 -2213.6585 -2213.6585 -0.022799676 0.0078116063 -0.029268858 -0.046941775 -2213.6585 0 1716800 -2213.6585 -2213.6585 0.012006385 0.0025398663 0.021461943 0.012017345 -2213.6585 0 1716833 -2213.6585 -2213.6585 -0.0015180065 -0.0021970039 -0.001140695 -0.0012163207 -2213.6585 0 Loop time of 1.89794 on 1 procs for 762 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 = -2213.54893563 -2213.65847329 -2213.65847329 Force two-norm initial, final = 18.533 3.90358e-06 Force max component initial, final = 17.7921 2.09052e-06 Final line search alpha, max atom move = 1 2.09052e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3037 | 1.3037 | 1.3037 | 0.0 | 68.69 Neigh | 0.34095 | 0.34095 | 0.34095 | 0.0 | 17.96 Comm | 0.080763 | 0.080763 | 0.080763 | 0.0 | 4.26 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.05 Other | | 0.1715 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59766 ave 59766 max 59766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59766 Ave neighs/atom = 515.224 Neighbor list builds = 268 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716833 -2214.8727 -2214.8727 -6818.1227 640.72386 44.003512 -21139.095 -2214.8727 0 1716900 -2215.0103 -2215.0103 348.62022 1149.329 -734.15644 630.68811 -2215.0103 0 1717000 -2215.0153 -2215.0153 -201.92784 -271.03106 -444.78951 110.03705 -2215.0153 0 1717100 -2215.0155 -2215.0155 4.508283 1.2921146 8.3285977 3.9041368 -2215.0155 0 1717200 -2215.0155 -2215.0155 6.2623906 15.944995 22.221351 -19.379175 -2215.0155 0 1717300 -2215.0155 -2215.0155 -20.575648 -35.820943 -35.499857 9.5938568 -2215.0155 0 1717400 -2215.0155 -2215.0155 -0.025622186 -0.64901745 -0.087696446 0.65984734 -2215.0155 0 1717500 -2215.0155 -2215.0155 -0.00048269521 -0.0094343953 -0.019480955 0.027467264 -2215.0155 0 1717600 -2215.0155 -2215.0155 0.00015671727 -0.00055356575 0.0029504461 -0.0019267285 -2215.0155 0 1717700 -2215.0155 -2215.0155 -4.182736e-06 -4.0823031e-06 -4.6771215e-06 -3.7887835e-06 -2215.0155 0 1717755 -2215.0155 -2215.0155 -4.9674974e-08 -6.5479784e-08 -5.5875235e-10 -8.2986385e-08 -2215.0155 0 Loop time of 2.88696 on 1 procs for 922 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 = -2214.87272665 -2215.01550034 -2215.01550034 Force two-norm initial, final = 20.9534 1.26385e-10 Force max component initial, final = 20.1158 7.89703e-11 Final line search alpha, max atom move = 1 7.89703e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0249 | 2.0249 | 2.0249 | 0.0 | 70.14 Neigh | 0.50879 | 0.50879 | 0.50879 | 0.0 | 17.62 Comm | 0.11231 | 0.11231 | 0.11231 | 0.0 | 3.89 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.04 Other | | 0.2397 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 280 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717755 -2216.3859 -2216.3859 -7645.1623 199.6323 138.86301 -23273.982 -2216.3859 0 1717800 -2216.5518 -2216.5518 -328.8075 -158.34677 1553.8609 -2381.9366 -2216.5518 0 1717900 -2216.5622 -2216.5622 -67.98014 -169.03101 219.59062 -254.50003 -2216.5622 0 1718000 -2216.5625 -2216.5625 8.823469 -3.5398163 14.748153 15.26207 -2216.5625 0 1718100 -2216.5625 -2216.5625 -18.290994 -29.931614 -11.299352 -13.642017 -2216.5625 0 1718200 -2216.5625 -2216.5625 0.93530354 -1.1531094 5.6724515 -1.7134315 -2216.5625 0 1718300 -2216.5625 -2216.5625 -0.2097985 -0.43646775 -0.4774822 0.28455443 -2216.5625 0 1718400 -2216.5625 -2216.5625 -0.043289009 -0.22681558 -0.079569214 0.17651777 -2216.5625 0 1718500 -2216.5625 -2216.5625 -0.020090875 -0.04426691 -0.0073161522 -0.0086895618 -2216.5625 0 1718600 -2216.5625 -2216.5625 7.1310929e-06 6.5055319e-06 5.9361663e-06 8.9515805e-06 -2216.5625 0 1718700 -2216.5625 -2216.5625 -7.1619546e-08 -2.6994349e-07 -7.8155137e-09 6.290036e-08 -2216.5625 0 1718714 -2216.5625 -2216.5625 1.4362787e-10 3.894498e-08 7.3102432e-08 -1.1161653e-07 -2216.5625 0 Loop time of 2.43605 on 1 procs for 959 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 = -2216.38588155 -2216.5624913 -2216.5624913 Force two-norm initial, final = 23.0692 1.39825e-10 Force max component initial, final = 22.1354 1.06159e-10 Final line search alpha, max atom move = 1 1.06159e-10 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8249 | 1.8249 | 1.8249 | 0.0 | 74.91 Neigh | 0.25113 | 0.25113 | 0.25113 | 0.0 | 10.31 Comm | 0.090153 | 0.090153 | 0.090153 | 0.0 | 3.70 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.04 Other | | 0.2686 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7910 ave 7910 max 7910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59854 ave 59854 max 59854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59854 Ave neighs/atom = 515.983 Neighbor list builds = 238 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 : 1718714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718714 -2218.0667 -2218.0667 -8285.6856 -396.67149 302.19995 -24762.585 -2218.0667 0 1718800 -2218.2697 -2218.2697 69.290764 287.99127 -139.10432 58.985339 -2218.2697 0 1718900 -2218.272 -2218.272 84.410523 127.19235 9.7368466 116.30237 -2218.272 0 1719000 -2218.272 -2218.272 13.974047 55.556175 -12.675444 -0.95858932 -2218.272 0 1719100 -2218.2721 -2218.2721 0.49393172 -0.34445978 0.59541549 1.2308394 -2218.2721 0 1719200 -2218.2721 -2218.2721 0.46368885 0.83054829 0.26558367 0.2949346 -2218.2721 0 Loop time of 1.27324 on 1 procs for 486 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 = -2218.06672125 -2218.2720521 -2218.2720521 Force two-norm initial, final = 24.5666 0.000995257 Force max component initial, final = 23.5374 0.000788878 Final line search alpha, max atom move = 1 0.000788878 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74538 | 0.74538 | 0.74538 | 0.0 | 58.54 Neigh | 0.34564 | 0.34564 | 0.34564 | 0.0 | 27.15 Comm | 0.077265 | 0.077265 | 0.077265 | 0.0 | 6.07 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.04 Other | | 0.1044 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7919 ave 7919 max 7919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59862 ave 59862 max 59862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59862 Ave neighs/atom = 516.052 Neighbor list builds = 226 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 : 1719200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719200 -2219.8608 -2219.8608 -8611.8363 -1244.0093 716.88536 -25308.385 -2219.8608 0 1719300 -2220.0786 -2220.0786 -207.69767 -353.67282 -241.21587 -28.204318 -2220.0786 0 1719400 -2220.0804 -2220.0804 -321.96388 -310.3851 -536.13943 -119.3671 -2220.0804 0 1719500 -2220.0804 -2220.0804 -27.639848 -34.988263 -38.114545 -9.8167348 -2220.0804 0 1719600 -2220.0804 -2220.0804 -122.42661 -144.14327 -129.28218 -93.854389 -2220.0804 0 1719700 -2220.0804 -2220.0804 -0.0076911353 0.13001598 -0.65534037 0.50225098 -2220.0804 0 1719800 -2220.0804 -2220.0804 0.043240669 0.062261672 0.02010246 0.047357873 -2220.0804 0 1719900 -2220.0804 -2220.0804 -0.0013810909 0.057038971 -0.080649166 0.019466922 -2220.0804 0 1720000 -2220.0804 -2220.0804 -1.8170682e-05 -5.389039e-05 3.9795985e-06 -4.6012547e-06 -2220.0804 0 1720100 -2220.0804 -2220.0804 -2.4196603e-07 -1.1162437e-06 -4.5847812e-07 8.4882369e-07 -2220.0804 0 1720117 -2220.0804 -2220.0804 6.4733269e-08 8.2440209e-08 1.713198e-07 -5.9560203e-08 -2220.0804 0 Loop time of 2.14696 on 1 procs for 917 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.86081355 -2220.08043743 -2220.08043743 Force two-norm initial, final = 25.1616 2.4611e-10 Force max component initial, final = 24.0413 1.62649e-10 Final line search alpha, max atom move = 1 1.62649e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4893 | 1.4893 | 1.4893 | 0.0 | 69.37 Neigh | 0.39258 | 0.39258 | 0.39258 | 0.0 | 18.29 Comm | 0.087644 | 0.087644 | 0.087644 | 0.0 | 4.08 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.05 Other | | 0.1762 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7918 ave 7918 max 7918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59902 ave 59902 max 59902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59902 Ave neighs/atom = 516.397 Neighbor list builds = 282 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720117 -2221.6624 -2221.6624 -8494.6563 -2339.4391 1324.025 -24468.555 -2221.6624 0 1720200 -2221.8688 -2221.8688 -94.236051 -76.17261 -158.20024 -48.335302 -2221.8688 0 1720300 -2221.8699 -2221.8699 -44.155328 -66.972892 -45.223701 -20.269391 -2221.8699 0 1720400 -2221.8699 -2221.8699 -22.725453 -41.194649 -34.756036 7.7743255 -2221.8699 0 1720500 -2221.8699 -2221.8699 -3.0334676 -22.361801 -13.692187 26.953585 -2221.8699 0 1720600 -2221.8699 -2221.8699 1.4016808 1.079345 0.46578705 2.6599102 -2221.8699 0 1720700 -2221.8699 -2221.8699 -0.03892549 0.075524864 0.05329944 -0.24560078 -2221.8699 0 1720800 -2221.8699 -2221.8699 -0.031482284 -0.12861468 -0.025928458 0.060096283 -2221.8699 0 1720900 -2221.8699 -2221.8699 -0.0047606986 -0.0065073367 -0.0061929274 -0.0015818316 -2221.8699 0 1720909 -2221.8699 -2221.8699 0.0044026942 0.0038109815 0.0041727319 0.0052243692 -2221.8699 0 Loop time of 1.73526 on 1 procs for 792 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 = -2221.66235563 -2221.86994283 -2221.86994283 Force two-norm initial, final = 24.4406 9.27279e-06 Force max component initial, final = 23.2292 4.96025e-06 Final line search alpha, max atom move = 1 4.96025e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2434 | 1.2434 | 1.2434 | 0.0 | 71.65 Neigh | 0.27443 | 0.27443 | 0.27443 | 0.0 | 15.81 Comm | 0.069466 | 0.069466 | 0.069466 | 0.0 | 4.00 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.05 Other | | 0.1469 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59955 ave 59955 max 59955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59955 Ave neighs/atom = 516.853 Neighbor list builds = 241 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720909 -2223.3003 -2223.3003 -7566.0316 -3580.1553 2250.5052 -21368.445 -2223.3003 0 1721000 -2223.4602 -2223.4602 -966.17438 -553.84701 -1278.44 -1066.2361 -2223.4602 0 1721100 -2223.4615 -2223.4615 93.485104 397.48143 -34.346409 -82.679709 -2223.4615 0 1721200 -2223.4616 -2223.4616 1.0663142 1.9466348 2.0333268 -0.78101905 -2223.4616 0 1721300 -2223.4616 -2223.4616 -17.608257 0.023397542 -37.925272 -14.922897 -2223.4616 0 1721400 -2223.4616 -2223.4616 -1.8956088 0.65978702 -6.4523942 0.10578084 -2223.4616 0 1721500 -2223.4616 -2223.4616 0.061219138 -0.019641537 0.088041002 0.11525795 -2223.4616 0 1721600 -2223.4616 -2223.4616 0.068338564 -0.0092457272 0.17366322 0.040598197 -2223.4616 0 1721700 -2223.4616 -2223.4616 -0.0021983004 -0.035491589 0.02168327 0.0072134183 -2223.4616 0 1721800 -2223.4616 -2223.4616 -0.008674952 -6.5150184e-05 -0.021829495 -0.0041302114 -2223.4616 0 1721900 -2223.4616 -2223.4616 -0.00044040079 0.0062060992 -0.0052703617 -0.0022569399 -2223.4616 0 1722000 -2223.4616 -2223.4616 2.2501559e-05 -6.7694174e-06 0.00044586228 -0.00037158819 -2223.4616 0 1722100 -2223.4616 -2223.4616 -2.7353768e-07 -1.5692353e-07 -9.3593056e-07 2.7224105e-07 -2223.4616 0 1722104 -2223.4616 -2223.4616 -9.322986e-08 -1.2437868e-07 -4.3712809e-07 2.8181718e-07 -2223.4616 0 Loop time of 3.7945 on 1 procs for 1195 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 = -2223.30029061 -2223.46158448 -2223.46158448 Force two-norm initial, final = 21.6309 5.14194e-10 Force max component initial, final = 20.2744 4.14513e-10 Final line search alpha, max atom move = 1 4.14513e-10 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9524 | 2.9524 | 2.9524 | 0.0 | 77.81 Neigh | 0.3758 | 0.3758 | 0.3758 | 0.0 | 9.90 Comm | 0.13229 | 0.13229 | 0.13229 | 0.0 | 3.49 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.03 Other | | 0.3325 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7916 ave 7916 max 7916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60007 ave 60007 max 60007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60007 Ave neighs/atom = 517.302 Neighbor list builds = 257 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722104 -2224.5578 -2224.5578 -5821.316 -4883.6983 3420.3465 -16000.596 -2224.5578 0 1722200 -2224.6462 -2224.6462 50.744326 -185.91752 228.68581 109.46469 -2224.6462 0 1722300 -2224.6477 -2224.6477 18.674734 7.2247663 33.390161 15.409274 -2224.6477 0 1722400 -2224.6477 -2224.6477 -4.4881032 -8.8977798 -2.0212712 -2.5452586 -2224.6477 0 1722500 -2224.6477 -2224.6477 -7.9264127 -7.5830191 -14.768175 -1.428044 -2224.6477 0 1722600 -2224.6477 -2224.6477 1.5447406 1.9654324 -0.65595717 3.3247464 -2224.6477 0 1722700 -2224.6477 -2224.6477 -0.064478244 0.15754242 0.35113218 -0.70210933 -2224.6477 0 1722800 -2224.6477 -2224.6477 0.17323135 0.40424562 0.26566867 -0.15022025 -2224.6477 0 1722900 -2224.6477 -2224.6477 -0.0063363299 -0.090452168 0.12990597 -0.058462794 -2224.6477 0 1723000 -2224.6477 -2224.6477 0.00052858474 0.0017469705 0.00016798782 -0.00032920407 -2224.6477 0 1723100 -2224.6477 -2224.6477 0.00033495634 0.00058523214 7.6484981e-05 0.0003431519 -2224.6477 0 1723115 -2224.6477 -2224.6477 -6.2224924e-05 -5.2205105e-05 -0.00013939214 4.9224698e-06 -2224.6477 0 Loop time of 2.26727 on 1 procs for 1011 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 = -2224.55775376 -2224.6477446 -2224.6477446 Force two-norm initial, final = 16.9039 2.08231e-07 Force max component initial, final = 15.1739 1.32123e-07 Final line search alpha, max atom move = 1 1.32123e-07 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6098 | 1.6098 | 1.6098 | 0.0 | 71.00 Neigh | 0.37623 | 0.37623 | 0.37623 | 0.0 | 16.59 Comm | 0.077815 | 0.077815 | 0.077815 | 0.0 | 3.43 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.05 Other | | 0.2021 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60086 ave 60086 max 60086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60086 Ave neighs/atom = 517.983 Neighbor list builds = 280 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723115 -2225.241 -2225.241 -3201.2646 -5780.7969 4708.0147 -8531.0118 -2225.241 0 1723200 -2225.2674 -2225.2674 23.063771 12.476915 -19.105963 75.820362 -2225.2674 0 1723300 -2225.2679 -2225.2679 8.3024822 5.254149 1.6135225 18.039775 -2225.2679 0 1723400 -2225.268 -2225.268 0.41198665 -12.561974 1.6479152 12.150019 -2225.268 0 1723500 -2225.268 -2225.268 5.1094347 1.3763679 13.191161 0.76077554 -2225.268 0 1723600 -2225.268 -2225.268 -1.1170667 0.028829943 -1.9307933 -1.4492368 -2225.268 0 1723672 -2225.268 -2225.268 -0.21039213 0.36934025 -0.39055381 -0.60996283 -2225.268 0 Loop time of 1.46651 on 1 procs for 557 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 = -2225.24104622 -2225.26797978 -2225.26797978 Force two-norm initial, final = 11.0663 0.000804984 Force max component initial, final = 8.08738 0.000578273 Final line search alpha, max atom move = 1 0.000578273 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97622 | 0.97622 | 0.97622 | 0.0 | 66.57 Neigh | 0.31049 | 0.31049 | 0.31049 | 0.0 | 21.17 Comm | 0.059842 | 0.059842 | 0.059842 | 0.0 | 4.08 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.04 Other | | 0.1192 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60142 ave 60142 max 60142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60142 Ave neighs/atom = 518.466 Neighbor list builds = 214 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723672 -2225.2968 -2225.2968 -234.05139 -6039.6747 5746.9385 -409.41797 -2225.2968 0 1723700 -2225.2996 -2225.2996 114.41203 -27.647475 230.80728 140.07629 -2225.2996 0 1723800 -2225.2997 -2225.2997 -5.8910844 9.1257209 -24.325032 -2.4739417 -2225.2997 0 1723900 -2225.2998 -2225.2998 3.6774491 6.1159792 3.9505343 0.96583371 -2225.2998 0 1724000 -2225.2998 -2225.2998 -0.22825146 -0.19483358 -0.75705633 0.26713552 -2225.2998 0 1724100 -2225.2998 -2225.2998 -0.0026746969 0.0010924864 -0.014875048 0.0057584713 -2225.2998 0 1724200 -2225.2998 -2225.2998 -8.9655433e-06 4.3157425e-05 6.6573412e-06 -7.6711396e-05 -2225.2998 0 1724300 -2225.2998 -2225.2998 5.8730579e-05 2.2986072e-05 6.3535117e-05 8.9670549e-05 -2225.2998 0 1724400 -2225.2998 -2225.2998 -6.2485946e-08 -6.1925404e-08 -1.1700963e-07 -8.522805e-09 -2225.2998 0 1724430 -2225.2998 -2225.2998 -1.5272493e-08 4.95564e-09 -2.8774441e-09 -4.7895676e-08 -2225.2998 0 Loop time of 2.44599 on 1 procs for 758 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 = -2225.2967649 -2225.29975511 -2225.29975511 Force two-norm initial, final = 7.94092 6.28116e-11 Force max component initial, final = 5.72456 4.53966e-11 Final line search alpha, max atom move = 1 4.53966e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8848 | 1.8848 | 1.8848 | 0.0 | 77.06 Neigh | 0.15596 | 0.15596 | 0.15596 | 0.0 | 6.38 Comm | 0.12678 | 0.12678 | 0.12678 | 0.0 | 5.18 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.04 Other | | 0.2773 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 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 : 1724430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724430 -2224.8509 -2224.8509 2428.5852 -5627.0078 6413.6451 6499.1181 -2224.8509 0 1724500 -2224.8655 -2224.8655 79.101535 144.45313 13.191336 79.660139 -2224.8655 0 1724600 -2224.8658 -2224.8658 -12.28287 15.87231 -36.556347 -16.164574 -2224.8658 0 1724700 -2224.8658 -2224.8658 2.8827934 5.0387472 -0.26681176 3.8764448 -2224.8658 0 1724800 -2224.8658 -2224.8658 3.7402379 5.0179264 6.3634497 -0.16066247 -2224.8658 0 1724900 -2224.8658 -2224.8658 2.3542493 -7.0101752 7.8545028 6.2184203 -2224.8658 0 1725000 -2224.8658 -2224.8658 -0.1465257 0.29916657 -0.42239534 -0.31634833 -2224.8658 0 1725100 -2224.8658 -2224.8658 -0.029896506 -0.0052614612 -0.016898962 -0.067529096 -2224.8658 0 1725200 -2224.8658 -2224.8658 0.014904189 0.019256876 0.014089537 0.011366154 -2224.8658 0 1725240 -2224.8658 -2224.8658 9.4203613e-05 0.00019353069 -3.87165e-05 0.00012779665 -2224.8658 0 Loop time of 1.56201 on 1 procs for 810 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 = -2224.85091852 -2224.86577692 -2224.86577692 Force two-norm initial, final = 10.3652 2.37232e-07 Force max component initial, final = 6.15995 1.83501e-07 Final line search alpha, max atom move = 1 1.83501e-07 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1206 | 1.1206 | 1.1206 | 0.0 | 71.74 Neigh | 0.24834 | 0.24834 | 0.24834 | 0.0 | 15.90 Comm | 0.057755 | 0.057755 | 0.057755 | 0.0 | 3.70 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.05 Other | | 0.1343 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60110 ave 60110 max 60110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60110 Ave neighs/atom = 518.19 Neighbor list builds = 202 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725240 -2225.3687 -2225.3687 -2691.9252 -443.1948 -443.08549 -7189.4953 -2225.3687 0 1725300 -2225.3853 -2225.3853 -193.04811 -56.810761 -251.30179 -271.03178 -2225.3853 0 1725400 -2225.3859 -2225.3859 -4.1234884 -0.39955004 -24.130073 12.159158 -2225.3859 0 1725500 -2225.3859 -2225.3859 0.86928377 0.36539306 5.1657809 -2.9233227 -2225.3859 0 1725600 -2225.3859 -2225.3859 -0.76028148 -1.5588861 -0.36195964 -0.3599987 -2225.3859 0 1725700 -2225.3859 -2225.3859 0.33353922 0.69224283 0.14850974 0.15986511 -2225.3859 0 1725800 -2225.3859 -2225.3859 -0.13497363 -0.1274217 -0.39019854 0.11269935 -2225.3859 0 1725819 -2225.3859 -2225.3859 0.076198185 0.10454282 0.053286067 0.070765673 -2225.3859 0 Loop time of 1.1843 on 1 procs for 579 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 = -2225.36866972 -2225.38591495 -2225.38591495 Force two-norm initial, final = 7.18333 0.000172371 Force max component initial, final = 6.81516 9.90843e-05 Final line search alpha, max atom move = 1 9.90843e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87762 | 0.87762 | 0.87762 | 0.0 | 74.10 Neigh | 0.15901 | 0.15901 | 0.15901 | 0.0 | 13.43 Comm | 0.03991 | 0.03991 | 0.03991 | 0.0 | 3.37 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.05 Other | | 0.107 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 Neighbor list builds = 138 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725819 -2224.7086 -2224.7086 3667.0823 -5333.9594 6698.9608 9636.2455 -2224.7086 0 1725900 -2224.7372 -2224.7372 571.92764 414.64363 557.71248 743.4268 -2224.7372 0 1726000 -2224.7377 -2224.7377 43.323213 30.273796 46.698151 52.997692 -2224.7377 0 1726100 -2224.7377 -2224.7377 7.7362568 -40.598245 23.066144 40.740872 -2224.7377 0 1726200 -2224.7377 -2224.7377 -0.41962204 -0.23713543 -0.54230057 -0.47943013 -2224.7377 0 1726300 -2224.7377 -2224.7377 0.065485817 -0.22342054 0.30505576 0.11482223 -2224.7377 0 1726400 -2224.7377 -2224.7377 0.0010924539 0.0056024493 -0.0022244093 -0.00010067838 -2224.7377 0 1726500 -2224.7377 -2224.7377 0.00040072416 0.00033161387 0.00064914468 0.00022141394 -2224.7377 0 1726539 -2224.7377 -2224.7377 -0.00042573089 0.00036325931 -0.00020311956 -0.0014373324 -2224.7377 0 Loop time of 1.44782 on 1 procs for 720 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 = -2224.70862067 -2224.73771421 -2224.73771421 Force two-norm initial, final = 12.5648 1.42372e-06 Force max component initial, final = 9.13316 1.36222e-06 Final line search alpha, max atom move = 1 1.36222e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0446 | 1.0446 | 1.0446 | 0.0 | 72.15 Neigh | 0.19527 | 0.19527 | 0.19527 | 0.0 | 13.49 Comm | 0.082136 | 0.082136 | 0.082136 | 0.0 | 5.67 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.012985 | 0.012985 | 0.012985 | 0.0 | 0.90 Other | | 0.1127 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60114 ave 60114 max 60114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60114 Ave neighs/atom = 518.224 Neighbor list builds = 172 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726539 -2223.929 -2223.929 4382.1939 -4442.2997 6052.4878 11536.393 -2223.929 0 1726600 -2223.9674 -2223.9674 208.70398 -147.25986 150.31035 623.06143 -2223.9674 0 1726700 -2223.969 -2223.969 -100.58581 69.743477 -178.67994 -192.82098 -2223.969 0 1726800 -2223.969 -2223.969 -1.9762311 6.0059342 -17.118816 5.1841882 -2223.969 0 1726900 -2223.969 -2223.969 -1.0103179 -0.5408028 0.068479994 -2.558631 -2223.969 0 1727000 -2223.969 -2223.969 -0.58755251 0.44920792 -2.367755 0.15588961 -2223.969 0 1727100 -2223.969 -2223.969 0.11841427 0.22589469 -0.36099543 0.49034354 -2223.969 0 1727200 -2223.969 -2223.969 0.022104824 0.0051210342 0.037955856 0.023237583 -2223.969 0 1727300 -2223.969 -2223.969 -5.587023e-06 -2.2543863e-07 6.3286105e-07 -1.7168492e-05 -2223.969 0 1727385 -2223.969 -2223.969 -2.0096299e-07 -3.5076338e-07 -1.1393677e-07 -1.3818881e-07 -2223.969 0 Loop time of 2.24809 on 1 procs for 846 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 = -2223.9290452 -2223.96900498 -2223.96900498 Force two-norm initial, final = 13.5062 3.81786e-10 Force max component initial, final = 10.9362 3.32651e-10 Final line search alpha, max atom move = 1 3.32651e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.532 | 1.532 | 1.532 | 0.0 | 68.15 Neigh | 0.46383 | 0.46383 | 0.46383 | 0.0 | 20.63 Comm | 0.078656 | 0.078656 | 0.078656 | 0.0 | 3.50 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.04 Other | | 0.1725 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 254 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 : 1727385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727385 -2223.1804 -2223.1804 4243.0975 -3619.5426 5060.8506 11287.984 -2223.1804 0 1727400 -2223.2109 -2223.2109 -970.15252 -1699.0192 317.51072 -1528.9491 -2223.2109 0 1727500 -2223.2181 -2223.2181 -148.42252 -23.406817 -41.552852 -380.30791 -2223.2181 0 1727600 -2223.2182 -2223.2182 -9.0445336 19.821936 -29.927444 -17.028093 -2223.2182 0 1727700 -2223.2182 -2223.2182 -1.9732298 0.015873631 -2.0406089 -3.8949542 -2223.2182 0 1727800 -2223.2182 -2223.2182 0.54549194 0.87954979 0.61990402 0.13702201 -2223.2182 0 1727900 -2223.2182 -2223.2182 0.20664984 0.34412336 0.24531685 0.030509307 -2223.2182 0 1728000 -2223.2182 -2223.2182 -0.11996362 -0.64693658 0.21280784 0.074237885 -2223.2182 0 1728100 -2223.2182 -2223.2182 -0.029291388 -0.26565659 0.20307069 -0.025288266 -2223.2182 0 1728200 -2223.2182 -2223.2182 0.067006687 0.10386834 -0.18929045 0.28644217 -2223.2182 0 1728300 -2223.2182 -2223.2182 0.040052887 0.026035355 0.033562199 0.060561107 -2223.2182 0 1728306 -2223.2182 -2223.2182 0.010780057 0.012614535 0.03306693 -0.013341294 -2223.2182 0 Loop time of 1.86295 on 1 procs for 921 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 = -2223.18037674 -2223.21823505 -2223.21823505 Force two-norm initial, final = 12.6886 5.06665e-05 Force max component initial, final = 10.7032 3.13585e-05 Final line search alpha, max atom move = 1 3.13585e-05 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3363 | 1.3363 | 1.3363 | 0.0 | 71.73 Neigh | 0.31432 | 0.31432 | 0.31432 | 0.0 | 16.87 Comm | 0.064258 | 0.064258 | 0.064258 | 0.0 | 3.45 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.05 Other | | 0.1468 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59998 ave 59998 max 59998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59998 Ave neighs/atom = 517.224 Neighbor list builds = 213 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728306 -2222.5439 -2222.5439 3697.6599 -2706.2569 3998.8761 9800.3605 -2222.5439 0 1728400 -2222.5719 -2222.5719 -435.05568 -182.33683 -693.4663 -429.36392 -2222.5719 0 1728500 -2222.5722 -2222.5722 -2.3988961 -5.2471921 -2.831731 0.8822348 -2222.5722 0 1728600 -2222.5722 -2222.5722 0.025541527 8.7450696 -4.005838 -4.662607 -2222.5722 0 1728700 -2222.5722 -2222.5722 -0.99153998 -1.7816341 -0.43607635 -0.7569095 -2222.5722 0 1728800 -2222.5722 -2222.5722 -2.2457701e-05 -0.00010861121 -0.00015848307 0.00019972117 -2222.5722 0 1728891 -2222.5722 -2222.5722 -3.8383847e-05 -4.7415078e-05 -2.6057974e-05 -4.1678491e-05 -2222.5722 0 Loop time of 1.06987 on 1 procs for 585 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 = -2222.54388179 -2222.57215985 -2222.57215985 Force two-norm initial, final = 10.7689 6.63327e-08 Force max component initial, final = 9.29476 4.49819e-08 Final line search alpha, max atom move = 1 4.49819e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74569 | 0.74569 | 0.74569 | 0.0 | 69.70 Neigh | 0.18968 | 0.18968 | 0.18968 | 0.0 | 17.73 Comm | 0.042539 | 0.042539 | 0.042539 | 0.0 | 3.98 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.05 Other | | 0.09127 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59934 ave 59934 max 59934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59934 Ave neighs/atom = 516.672 Neighbor list builds = 172 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728891 -2222.0643 -2222.0643 2799.4434 -1903.1745 2900.8744 7400.6302 -2222.0643 0 1728900 -2222.0761 -2222.0761 15.791749 3475.8967 795.58078 -4224.1023 -2222.0761 0 1729000 -2222.0805 -2222.0805 -29.934283 -54.26173 -27.44537 -8.0957485 -2222.0805 0 1729100 -2222.0807 -2222.0807 -17.47303 -66.143847 -12.044633 25.76939 -2222.0807 0 1729200 -2222.0807 -2222.0807 -0.40304325 0.83543847 -2.3840389 0.33947071 -2222.0807 0 1729300 -2222.0807 -2222.0807 -0.36088286 -3.3259175 0.52681412 1.7164548 -2222.0807 0 1729400 -2222.0807 -2222.0807 -0.18031557 -0.90101857 -0.95796421 1.3180361 -2222.0807 0 1729478 -2222.0807 -2222.0807 -0.21356471 -0.51495646 -0.03387048 -0.091867179 -2222.0807 0 Loop time of 1.80746 on 1 procs for 587 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 = -2222.06427753 -2222.08069741 -2222.08069741 Force two-norm initial, final = 8.06599 0.000618716 Force max component initial, final = 7.02025 0.000488592 Final line search alpha, max atom move = 1 0.000488592 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2341 | 1.2341 | 1.2341 | 0.0 | 68.28 Neigh | 0.33926 | 0.33926 | 0.33926 | 0.0 | 18.77 Comm | 0.069949 | 0.069949 | 0.069949 | 0.0 | 3.87 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.03 Other | | 0.1633 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59883 ave 59883 max 59883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59883 Ave neighs/atom = 516.233 Neighbor list builds = 175 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729478 -2221.7651 -2221.7651 1730.5762 -1183.9649 1743.4664 4632.2273 -2221.7651 0 1729500 -2221.7708 -2221.7708 -56.640415 170.47509 -1063.4135 723.01715 -2221.7708 0 1729600 -2221.7716 -2221.7716 -41.992138 -68.478563 5.1051024 -62.602954 -2221.7716 0 1729700 -2221.7717 -2221.7717 -3.3497653 -4.3262076 -0.26717604 -5.4559121 -2221.7717 0 1729800 -2221.7717 -2221.7717 -1.078289 2.1095887 -1.1382966 -4.2061589 -2221.7717 0 1729900 -2221.7717 -2221.7717 -1.575941 -3.8735276 -0.92418142 0.069885997 -2221.7717 0 1730000 -2221.7717 -2221.7717 -0.010264884 0.00019496661 -0.037475629 0.0064860102 -2221.7717 0 1730100 -2221.7717 -2221.7717 -0.0054364581 -0.0054525357 -0.0088536622 -0.0020031765 -2221.7717 0 1730200 -2221.7717 -2221.7717 -1.2391593e-05 -1.8805161e-05 -4.316922e-07 -1.7937926e-05 -2221.7717 0 1730262 -2221.7717 -2221.7717 1.4430163e-08 4.3698286e-08 1.1734799e-07 -1.1775579e-07 -2221.7717 0 Loop time of 1.49423 on 1 procs for 784 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 = -2221.76505094 -2221.77171785 -2221.77171785 Force two-norm initial, final = 5.02905 2.73203e-10 Force max component initial, final = 4.39483 1.11719e-10 Final line search alpha, max atom move = 1 1.11719e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.101 | 1.101 | 1.101 | 0.0 | 73.68 Neigh | 0.20494 | 0.20494 | 0.20494 | 0.0 | 13.72 Comm | 0.069033 | 0.069033 | 0.069033 | 0.0 | 4.62 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.05 Other | | 0.1182 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59859 ave 59859 max 59859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59859 Ave neighs/atom = 516.026 Neighbor list builds = 198 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 : 1730262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730262 -2221.6561 -2221.6561 652.08866 -445.67856 651.51221 1750.4323 -2221.6561 0 1730300 -2221.6572 -2221.6572 9.6852277 -5.3838324 41.418545 -6.9790289 -2221.6572 0 1730400 -2221.6573 -2221.6573 -63.975376 -105.3512 -48.383096 -38.191828 -2221.6573 0 1730500 -2221.6573 -2221.6573 18.51651 9.8189122 50.569307 -4.8386907 -2221.6573 0 1730600 -2221.6573 -2221.6573 2.0415617 -2.9850427 -0.085935264 9.195663 -2221.6573 0 1730700 -2221.6573 -2221.6573 -12.138604 -13.288842 -20.266436 -2.8605348 -2221.6573 0 1730800 -2221.6573 -2221.6573 -0.012758071 -0.16779217 -0.17032401 0.29984197 -2221.6573 0 1730900 -2221.6573 -2221.6573 0.019358158 0.024687266 0.030483035 0.0029041735 -2221.6573 0 1730934 -2221.6573 -2221.6573 0.0025027476 -0.0068741132 0.024848763 -0.010466406 -2221.6573 0 Loop time of 2.02473 on 1 procs for 672 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 = -2221.65613989 -2221.6572786 -2221.6572786 Force two-norm initial, final = 1.91072 3.08917e-05 Force max component initial, final = 1.66089 2.35784e-05 Final line search alpha, max atom move = 1 2.35784e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4675 | 1.4675 | 1.4675 | 0.0 | 72.48 Neigh | 0.23911 | 0.23911 | 0.23911 | 0.0 | 11.81 Comm | 0.057225 | 0.057225 | 0.057225 | 0.0 | 2.83 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.03 Other | | 0.26 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59839 ave 59839 max 59839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59839 Ave neighs/atom = 515.853 Neighbor list builds = 135 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730934 -2221.7402 -2221.7402 -483.74151 217.11122 -442.73398 -1225.6018 -2221.7402 0 1731000 -2221.7408 -2221.7408 -18.946585 73.374942 -37.067046 -93.147652 -2221.7408 0 1731100 -2221.7408 -2221.7408 1.143082 57.828941 -20.528156 -33.871539 -2221.7408 0 1731200 -2221.7408 -2221.7408 3.3309514 5.4390874 1.2165674 3.3371994 -2221.7408 0 1731300 -2221.7408 -2221.7408 0.56226355 0.62901032 0.4555732 0.60220712 -2221.7408 0 1731340 -2221.7408 -2221.7408 0.38737123 0.36917865 0.31169469 0.48124034 -2221.7408 0 Loop time of 1.10629 on 1 procs for 406 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.74017293 -2221.74081144 -2221.74081144 Force two-norm initial, final = 1.32247 0.000823159 Force max component initial, final = 1.16295 0.000456641 Final line search alpha, max atom move = 1 0.000456641 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76822 | 0.76822 | 0.76822 | 0.0 | 69.44 Neigh | 0.2229 | 0.2229 | 0.2229 | 0.0 | 20.15 Comm | 0.033232 | 0.033232 | 0.033232 | 0.0 | 3.00 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.04 Other | | 0.08134 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59819 ave 59819 max 59819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59819 Ave neighs/atom = 515.681 Neighbor list builds = 140 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731340 -2222.0144 -2222.0144 -1453.7178 1033.4983 -1439.5925 -3955.0591 -2222.0144 0 1731400 -2222.0194 -2222.0194 -112.51383 -180.79255 -32.492082 -124.25684 -2222.0194 0 1731500 -2222.0195 -2222.0195 60.690472 39.487254 94.412409 48.171751 -2222.0195 0 1731600 -2222.0195 -2222.0195 7.8942933 -3.5657127 25.62414 1.6244523 -2222.0195 0 1731700 -2222.0195 -2222.0195 0.0053663029 -2.627284 -1.8523913 4.4957742 -2222.0195 0 1731800 -2222.0195 -2222.0195 0.33216294 0.60477269 0.41256594 -0.020849809 -2222.0195 0 1731900 -2222.0195 -2222.0195 0.037562789 0.0047726364 0.077144118 0.030771614 -2222.0195 0 1732000 -2222.0195 -2222.0195 2.2307058e-05 -3.7362255e-06 7.6224462e-05 -5.5670616e-06 -2222.0195 0 1732087 -2222.0195 -2222.0195 8.8321399e-09 1.0301022e-06 -7.4028716e-07 -2.6331862e-07 -2222.0195 0 Loop time of 1.53634 on 1 procs for 747 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 = -2222.01440569 -2222.01952372 -2222.01952372 Force two-norm initial, final = 4.28247 2.40492e-09 Force max component initial, final = 3.75278 9.77305e-10 Final line search alpha, max atom move = 1 9.77305e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0794 | 1.0794 | 1.0794 | 0.0 | 70.26 Neigh | 0.1916 | 0.1916 | 0.1916 | 0.0 | 12.47 Comm | 0.061751 | 0.061751 | 0.061751 | 0.0 | 4.02 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.05 Other | | 0.2027 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 Neighbor list builds = 172 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732087 -2222.4705 -2222.4705 -2415.8743 1741.2852 -2457.2279 -6531.6804 -2222.4705 0 1732100 -2222.4817 -2222.4817 -683.25969 -1131.7993 63.328197 -981.30795 -2222.4817 0 1732200 -2222.4841 -2222.4841 -122.94604 -62.004062 -179.17851 -127.65556 -2222.4841 0 1732300 -2222.4842 -2222.4842 -2.2625896 -1.09886 -2.8642564 -2.8246523 -2222.4842 0 1732400 -2222.4842 -2222.4842 8.5476468 3.1587292 -2.1263228 24.610534 -2222.4842 0 1732500 -2222.4842 -2222.4842 0.16344563 0.33983219 0.32664771 -0.17614301 -2222.4842 0 1732600 -2222.4842 -2222.4842 0.26051472 0.091333675 0.36215567 0.32805481 -2222.4842 0 1732700 -2222.4842 -2222.4842 -0.049482132 -0.034265323 -0.075404559 -0.038776515 -2222.4842 0 1732787 -2222.4842 -2222.4842 -0.010417637 -0.027012177 0.028347117 -0.032587852 -2222.4842 0 Loop time of 1.63504 on 1 procs for 700 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 = -2222.47045821 -2222.48417404 -2222.48417404 Force two-norm initial, final = 7.09697 5.55507e-05 Force max component initial, final = 6.19707 3.09192e-05 Final line search alpha, max atom move = 1 3.09192e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1608 | 1.1608 | 1.1608 | 0.0 | 70.99 Neigh | 0.26647 | 0.26647 | 0.26647 | 0.0 | 16.30 Comm | 0.070039 | 0.070039 | 0.070039 | 0.0 | 4.28 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.05 Other | | 0.1368 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59771 ave 59771 max 59771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59771 Ave neighs/atom = 515.267 Neighbor list builds = 182 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732787 -2223.0858 -2223.0858 -3233.8583 2412.3855 -3443.0383 -8670.9221 -2223.0858 0 1732800 -2223.1058 -2223.1058 -417.10008 -446.06057 -381.28278 -423.95688 -2223.1058 0 1732900 -2223.1103 -2223.1103 -83.054318 -27.751253 -165.48606 -55.925637 -2223.1103 0 1733000 -2223.1103 -2223.1103 -2.1792309 -1.6303375 -4.2034596 -0.70389571 -2223.1103 0 1733100 -2223.1103 -2223.1103 -4.4896868 -21.468498 22.103867 -14.10443 -2223.1103 0 1733200 -2223.1103 -2223.1103 0.44767282 3.4138583 3.0661539 -5.1369938 -2223.1103 0 1733256 -2223.1103 -2223.1103 0.0087338451 0.05390188 0.0068996824 -0.034600027 -2223.1103 0 Loop time of 1.00816 on 1 procs for 469 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 = -2223.08578811 -2223.11034586 -2223.11034586 Force two-norm initial, final = 9.50236 0.00010686 Force max component initial, final = 8.22553 5.11193e-05 Final line search alpha, max atom move = 1 5.11193e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64177 | 0.64177 | 0.64177 | 0.0 | 63.66 Neigh | 0.2538 | 0.2538 | 0.2538 | 0.0 | 25.17 Comm | 0.037262 | 0.037262 | 0.037262 | 0.0 | 3.70 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.05 Other | | 0.07471 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59791 ave 59791 max 59791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59791 Ave neighs/atom = 515.44 Neighbor list builds = 180 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733256 -2223.819 -2223.819 -3849.8023 3125.0114 -4379.5179 -10294.9 -2223.819 0 1733300 -2223.8516 -2223.8516 -142.53974 -211.07771 -745.72032 529.17881 -2223.8516 0 1733400 -2223.8534 -2223.8534 -30.59309 -73.251018 7.9422371 -26.47049 -2223.8534 0 1733500 -2223.8535 -2223.8535 -15.201638 32.902318 -72.465632 -6.041599 -2223.8535 0 1733600 -2223.8535 -2223.8535 -2.9784752 -3.0476663 -4.4738404 -1.413919 -2223.8535 0 1733700 -2223.8535 -2223.8535 -1.5014373 -1.7538892 -2.451232 -0.2991906 -2223.8535 0 1733800 -2223.8535 -2223.8535 5.1089444 0.4226358 4.5183893 10.385808 -2223.8535 0 1733900 -2223.8535 -2223.8535 0.1728747 0.39108031 -0.36505442 0.49259822 -2223.8535 0 1733972 -2223.8535 -2223.8535 -0.50422435 -0.25576621 -0.83103523 -0.42587161 -2223.8535 0 Loop time of 1.98026 on 1 procs for 716 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.81904876 -2223.85353415 -2223.85353415 Force two-norm initial, final = 11.432 0.000947503 Force max component initial, final = 9.76422 0.000788076 Final line search alpha, max atom move = 1 0.000788076 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4518 | 1.4518 | 1.4518 | 0.0 | 73.32 Neigh | 0.30508 | 0.30508 | 0.30508 | 0.0 | 15.41 Comm | 0.068586 | 0.068586 | 0.068586 | 0.0 | 3.46 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.04 Other | | 0.1538 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 214 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733972 -2224.5959 -2224.5959 -3930.8846 3964.9169 -5248.3453 -10509.225 -2224.5959 0 1734000 -2224.6291 -2224.6291 259.08401 664.15125 -1251.3758 1364.4766 -2224.6291 0 1734100 -2224.6335 -2224.6335 168.03436 -46.080597 375.3205 174.86318 -2224.6335 0 1734200 -2224.6336 -2224.6336 5.5031224 6.1685011 6.9405011 3.4003649 -2224.6336 0 1734300 -2224.6336 -2224.6336 -5.0670995 -18.062752 -4.7378706 7.599324 -2224.6336 0 1734400 -2224.6336 -2224.6336 -0.1451846 -0.22493326 -0.28191361 0.071293064 -2224.6336 0 1734422 -2224.6336 -2224.6336 0.157769 0.16890037 0.13268351 0.17172313 -2224.6336 0 Loop time of 1.18958 on 1 procs for 450 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.59588249 -2224.63358212 -2224.63358212 Force two-norm initial, final = 12.181 0.000350899 Force max component initial, final = 9.96525 0.000162843 Final line search alpha, max atom move = 1 0.000162843 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70106 | 0.70106 | 0.70106 | 0.0 | 58.93 Neigh | 0.34221 | 0.34221 | 0.34221 | 0.0 | 28.77 Comm | 0.039465 | 0.039465 | 0.039465 | 0.0 | 3.32 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.04 Other | | 0.1062 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 210 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734422 -2225.2928 -2225.2928 -3504.1411 4789.7943 -5950.7725 -9351.4451 -2225.2928 0 1734500 -2225.3222 -2225.3222 -110.47491 -90.65053 52.498209 -293.27241 -2225.3222 0 1734600 -2225.323 -2225.323 39.14101 50.2857 72.844404 -5.7070746 -2225.323 0 1734700 -2225.323 -2225.323 -11.660709 -12.190998 -2.3102684 -20.480862 -2225.323 0 1734800 -2225.323 -2225.323 -1.4496008 -2.551304 -6.7406429 4.9431445 -2225.323 0 1734900 -2225.323 -2225.323 -2.2345963 -12.024926 2.3626469 2.9584898 -2225.323 0 1735000 -2225.323 -2225.323 0.06812201 0.0031572865 -0.21987605 0.4210848 -2225.323 0 1735019 -2225.323 -2225.323 0.14683447 -0.0022348785 -0.079639542 0.52237782 -2225.323 0 Loop time of 1.43251 on 1 procs for 597 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 = -2225.29277487 -2225.32298659 -2225.32298659 Force two-norm initial, final = 11.7938 0.000557405 Force max component initial, final = 8.86536 0.000495253 Final line search alpha, max atom move = 1 0.000495253 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0062 | 1.0062 | 1.0062 | 0.0 | 70.24 Neigh | 0.26852 | 0.26852 | 0.26852 | 0.0 | 18.74 Comm | 0.047756 | 0.047756 | 0.047756 | 0.0 | 3.33 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.04 Other | | 0.1093 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 240 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735019 -2225.7297 -2225.7297 -2112.3628 5682.3766 -6325.6372 -5693.8278 -2225.7297 0 1735100 -2225.7425 -2225.7425 0.25193399 33.573063 -55.651385 22.834124 -2225.7425 0 1735200 -2225.7426 -2225.7426 10.072926 10.343706 28.146249 -8.2711784 -2225.7426 0 1735300 -2225.7427 -2225.7427 -7.5429222 -13.256532 3.9722789 -13.344513 -2225.7427 0 1735400 -2225.7427 -2225.7427 -0.9722233 -0.14227197 -1.8438776 -0.93052036 -2225.7427 0 1735500 -2225.7427 -2225.7427 -0.32874466 -0.37266663 -0.23136138 -0.38220597 -2225.7427 0 1735600 -2225.7427 -2225.7427 -0.063922513 -0.051951711 -0.071099339 -0.068716489 -2225.7427 0 1735632 -2225.7427 -2225.7427 -0.072230961 -0.07738698 -0.067853643 -0.07145226 -2225.7427 0 Loop time of 1.25189 on 1 procs for 613 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 = -2225.72972049 -2225.7426543 -2225.7426543 Force two-norm initial, final = 9.86549 0.000157479 Force max component initial, final = 5.99565 7.33222e-05 Final line search alpha, max atom move = 1 7.33222e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82515 | 0.82515 | 0.82515 | 0.0 | 65.91 Neigh | 0.28752 | 0.28752 | 0.28752 | 0.0 | 22.97 Comm | 0.044599 | 0.044599 | 0.044599 | 0.0 | 3.56 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.05 Other | | 0.09384 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59814 ave 59814 max 59814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59814 Ave neighs/atom = 515.638 Neighbor list builds = 196 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735632 -2225.6949 -2225.6949 259.28607 6375.3916 -6219.7428 622.20943 -2225.6949 0 1735700 -2225.698 -2225.698 -131.12397 -124.31883 -147.52072 -121.53237 -2225.698 0 1735800 -2225.6981 -2225.6981 -14.281121 -4.9646028 -51.608466 13.729705 -2225.6981 0 1735900 -2225.6981 -2225.6981 -3.715517 -3.7995342 -1.2495314 -6.0974853 -2225.6981 0 1736000 -2225.6981 -2225.6981 -0.13314687 -2.5352325 1.3035092 0.83228269 -2225.6981 0 1736100 -2225.6981 -2225.6981 -0.036448189 -0.024101129 -0.027632807 -0.057610632 -2225.6981 0 1736200 -2225.6981 -2225.6981 -0.00019516023 0.0043618636 0.0096934947 -0.014640839 -2225.6981 0 1736218 -2225.6981 -2225.6981 4.3910819e-05 -0.00031700442 -0.001027407 0.0014761439 -2225.6981 0 Loop time of 1.30391 on 1 procs for 586 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 = -2225.69493968 -2225.69811893 -2225.69811893 Force two-norm initial, final = 8.49046 3.71726e-06 Force max component initial, final = 6.04211 1.39897e-06 Final line search alpha, max atom move = 1 1.39897e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92342 | 0.92342 | 0.92342 | 0.0 | 70.82 Neigh | 0.22917 | 0.22917 | 0.22917 | 0.0 | 17.58 Comm | 0.059039 | 0.059039 | 0.059039 | 0.0 | 4.53 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.05 Other | | 0.09149 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59814 ave 59814 max 59814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59814 Ave neighs/atom = 515.638 Neighbor list builds = 184 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736218 -2225.0317 -2225.0317 3461.5099 6635.8094 -5532.7327 9281.453 -2225.0317 0 1736300 -2225.0608 -2225.0608 -0.8345046 -168.72953 215.90135 -49.675338 -2225.0608 0 1736400 -2225.0613 -2225.0613 5.9259404 -60.559725 -12.148285 90.485831 -2225.0613 0 1736500 -2225.0614 -2225.0614 -35.147057 -11.766497 -49.472989 -44.201684 -2225.0614 0 1736600 -2225.0614 -2225.0614 1.0652383 -0.54105658 4.1501148 -0.41334321 -2225.0614 0 1736700 -2225.0614 -2225.0614 0.29104731 -0.12412751 0.39513105 0.60213838 -2225.0614 0 1736776 -2225.0614 -2225.0614 0.053624742 0.16704986 -0.005747985 -0.00042764285 -2225.0614 0 Loop time of 1.19805 on 1 procs for 558 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.03170139 -2225.06141205 -2225.06141205 Force two-norm initial, final = 12.3813 0.000190566 Force max component initial, final = 8.79637 0.000158318 Final line search alpha, max atom move = 1 0.000158318 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77003 | 0.77003 | 0.77003 | 0.0 | 64.27 Neigh | 0.29545 | 0.29545 | 0.29545 | 0.0 | 24.66 Comm | 0.043395 | 0.043395 | 0.043395 | 0.0 | 3.62 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.05 Other | | 0.08845 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 198 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736776 -2223.7468 -2223.7468 6826.2656 6168.1624 -4410.2154 18720.85 -2223.7468 0 1736800 -2223.8392 -2223.8392 -1066.6623 646.99165 -607.93288 -3239.0456 -2223.8392 0 1736900 -2223.8494 -2223.8494 -252.20667 -160.67017 -508.77893 -87.170902 -2223.8494 0 1737000 -2223.8497 -2223.8497 20.765129 123.06648 -45.837541 -14.933553 -2223.8497 0 1737100 -2223.8498 -2223.8498 -15.954233 -11.798268 -13.265811 -22.798621 -2223.8498 0 1737200 -2223.8498 -2223.8498 -1.7839342 -1.2108442 -4.0816731 -0.059285282 -2223.8498 0 1737300 -2223.8498 -2223.8498 -0.1299425 -0.32984408 0.11022218 -0.17020561 -2223.8498 0 1737392 -2223.8498 -2223.8498 -0.03739104 0.020039014 -0.064958376 -0.067253757 -2223.8498 0 Loop time of 1.79554 on 1 procs for 616 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 = -2223.74681996 -2223.84975671 -2223.84975671 Force two-norm initial, final = 19.9961 9.25724e-05 Force max component initial, final = 17.7456 6.37434e-05 Final line search alpha, max atom move = 1 6.37434e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1525 | 1.1525 | 1.1525 | 0.0 | 64.19 Neigh | 0.45804 | 0.45804 | 0.45804 | 0.0 | 25.51 Comm | 0.053572 | 0.053572 | 0.053572 | 0.0 | 2.98 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.04 Other | | 0.1306 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 277 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737392 -2222.0289 -2222.0289 9471.0854 5027.1873 -3137.9079 26523.977 -2222.0289 0 1737400 -2222.1624 -2222.1624 -5707.6284 -9667.6342 -2952.7761 -4502.475 -2222.1624 0 1737500 -2222.2208 -2222.2208 -76.900124 43.451234 -492.22582 218.07421 -2222.2208 0 1737600 -2222.221 -2222.221 -3.7593657 51.503839 -59.077158 -3.7047781 -2222.221 0 1737700 -2222.221 -2222.221 4.0749281 -0.76836537 20.282166 -7.2890163 -2222.221 0 1737800 -2222.221 -2222.221 4.5010175 6.4890448 1.4512493 5.5627584 -2222.221 0 1737900 -2222.221 -2222.221 -3.3794929 -4.2130532 -4.693269 -1.2321563 -2222.221 0 1738000 -2222.221 -2222.221 -2.3703994 -5.3673101 1.0885983 -2.8324863 -2222.221 0 1738100 -2222.221 -2222.221 -0.0014992492 -0.022901194 -0.042557975 0.060961421 -2222.221 0 1738200 -2222.221 -2222.221 -0.0054712268 -0.018882855 0.022741817 -0.020272642 -2222.221 0 1738266 -2222.221 -2222.221 0.0025886336 0.10680239 -0.10216952 0.0031330271 -2222.221 0 Loop time of 1.97531 on 1 procs for 874 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.02892409 -2222.22098902 -2222.22098902 Force two-norm initial, final = 26.9957 0.000150565 Force max component initial, final = 25.151 0.000101327 Final line search alpha, max atom move = 1 0.000101327 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4358 | 1.4358 | 1.4358 | 0.0 | 72.69 Neigh | 0.32367 | 0.32367 | 0.32367 | 0.0 | 16.39 Comm | 0.066509 | 0.066509 | 0.066509 | 0.0 | 3.37 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.05 Other | | 0.1482 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 270 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738266 -2220.1338 -2220.1338 10915.382 3482.442 -1990.0485 31253.752 -2220.1338 0 1738300 -2220.369 -2220.369 -1857.8713 255.8947 -2411.7719 -3417.7368 -2220.369 0 1738400 -2220.3867 -2220.3867 -772.10481 -526.76773 -2001.4134 211.86668 -2220.3867 0 1738500 -2220.3873 -2220.3873 -146.26618 -37.780698 -213.70005 -187.3178 -2220.3873 0 1738600 -2220.3873 -2220.3873 -19.851877 56.192252 -26.707015 -89.040867 -2220.3873 0 1738700 -2220.3873 -2220.3873 -2.5893816 -2.8546245 -10.320881 5.4073609 -2220.3873 0 1738800 -2220.3873 -2220.3873 0.35978983 1.8092032 0.57264243 -1.3024761 -2220.3873 0 1738900 -2220.3873 -2220.3873 0.059352187 0.37352795 -0.060725182 -0.1347462 -2220.3873 0 1739000 -2220.3873 -2220.3873 -0.44374443 0.25781277 -0.79283836 -0.79620771 -2220.3873 0 1739100 -2220.3873 -2220.3873 -0.27129894 -0.52694427 -0.2330402 -0.053912354 -2220.3873 0 1739200 -2220.3873 -2220.3873 -0.19630976 -0.024753495 -0.24561122 -0.31856457 -2220.3873 0 1739300 -2220.3873 -2220.3873 -0.052210776 -0.0374651 -0.034554506 -0.084612721 -2220.3873 0 1739400 -2220.3873 -2220.3873 0.0015595726 0.0025848036 0.0037455602 -0.0016516461 -2220.3873 0 1739500 -2220.3873 -2220.3873 0.00023198373 -0.00011630185 0.00033906359 0.00047318946 -2220.3873 0 1739600 -2220.3873 -2220.3873 9.0689209e-05 2.4509601e-05 0.0006467659 -0.00039920788 -2220.3873 0 1739700 -2220.3873 -2220.3873 3.7870555e-05 2.9166785e-05 5.8783563e-05 2.5661318e-05 -2220.3873 0 1739740 -2220.3873 -2220.3873 2.0369257e-06 2.2095004e-06 2.5052107e-06 1.396066e-06 -2220.3873 0 Loop time of 3.45614 on 1 procs for 1474 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 = -2220.13379117 -2220.38730655 -2220.38730655 Force two-norm initial, final = 31.3162 3.58444e-09 Force max component initial, final = 29.6505 2.37813e-09 Final line search alpha, max atom move = 1 2.37813e-09 Iterations, force evaluations = 1474 2948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7083 | 2.7083 | 2.7083 | 0.0 | 78.36 Neigh | 0.21556 | 0.21556 | 0.21556 | 0.0 | 6.24 Comm | 0.12476 | 0.12476 | 0.12476 | 0.0 | 3.61 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.01 Modify | 0.001636 | 0.001636 | 0.001636 | 0.0 | 0.05 Other | | 0.4055 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59731 ave 59731 max 59731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59731 Ave neighs/atom = 514.922 Neighbor list builds = 189 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 : 1739740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739740 -2218.2608 -2218.2608 11232.632 1931.866 -1163.2171 32929.248 -2218.2608 0 1739800 -2218.5226 -2218.5226 -623.42088 277.87025 -1240.5092 -907.62373 -2218.5226 0 1739900 -2218.5311 -2218.5311 -29.471129 -37.530711 -54.409475 3.5267979 -2218.5311 0 1740000 -2218.5312 -2218.5312 -4.4887608 25.795591 -17.618213 -21.643661 -2218.5312 0 1740100 -2218.5312 -2218.5312 1.6468593 1.1284732 2.1640834 1.6480213 -2218.5312 0 1740200 -2218.5312 -2218.5312 -20.235799 -31.657003 -15.527341 -13.523053 -2218.5312 0 1740300 -2218.5312 -2218.5312 0.08187188 0.18211603 0.054076899 0.0094227092 -2218.5312 0 1740400 -2218.5312 -2218.5312 0.019729485 -0.010688212 0.066952886 0.0029237819 -2218.5312 0 1740500 -2218.5312 -2218.5312 0.00018678005 7.859733e-05 -0.00031651747 0.00079826028 -2218.5312 0 1740600 -2218.5312 -2218.5312 2.0364204e-06 1.0796896e-05 -3.780257e-06 -9.0737766e-07 -2218.5312 0 1740687 -2218.5312 -2218.5312 -5.7449553e-08 1.9374754e-08 -5.4744082e-08 -1.3697933e-07 -2218.5312 0 Loop time of 2.5803 on 1 procs for 947 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 = -2218.2608006 -2218.53122373 -2218.53122373 Force two-norm initial, final = 32.7858 1.51609e-10 Force max component initial, final = 31.2585 1.30018e-10 Final line search alpha, max atom move = 1 1.30018e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9277 | 1.9277 | 1.9277 | 0.0 | 74.71 Neigh | 0.31733 | 0.31733 | 0.31733 | 0.0 | 12.30 Comm | 0.093264 | 0.093264 | 0.093264 | 0.0 | 3.61 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.04 Other | | 0.2406 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 237 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740687 -2216.5204 -2216.5204 10786.306 737.89028 -606.65107 32227.679 -2216.5204 0 1740700 -2216.7284 -2216.7284 -3749.332 -1683.2579 -10927.051 1362.3131 -2216.7284 0 1740800 -2216.7732 -2216.7732 -353.83245 -1147.6553 530.18611 -444.02814 -2216.7732 0 1740900 -2216.7738 -2216.7738 -55.65532 -113.80697 -17.954409 -35.204582 -2216.7738 0 1741000 -2216.7739 -2216.7739 13.109701 92.029797 -95.934175 43.233482 -2216.7739 0 1741100 -2216.7739 -2216.7739 5.170249 12.581739 0.15631899 2.7726887 -2216.7739 0 1741200 -2216.7739 -2216.7739 -0.91664884 2.8932351 -3.5904816 -2.0526999 -2216.7739 0 1741300 -2216.7739 -2216.7739 -0.43950003 -0.32563381 -0.65990137 -0.33296491 -2216.7739 0 1741320 -2216.7739 -2216.7739 -0.3643963 -0.084291946 -0.5426966 -0.46620034 -2216.7739 0 Loop time of 2.63018 on 1 procs for 633 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.52036915 -2216.77388311 -2216.77388311 Force two-norm initial, final = 32.0001 0.000704426 Force max component initial, final = 30.6116 0.000515778 Final line search alpha, max atom move = 1 0.000515778 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7367 | 1.7367 | 1.7367 | 0.0 | 66.03 Neigh | 0.58822 | 0.58822 | 0.58822 | 0.0 | 22.36 Comm | 0.1091 | 0.1091 | 0.1091 | 0.0 | 4.15 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.012962 | 0.012962 | 0.012962 | 0.0 | 0.49 Other | | 0.1829 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59768 ave 59768 max 59768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59768 Ave neighs/atom = 515.241 Neighbor list builds = 241 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741320 -2214.9641 -2214.9641 9768.2328 -209.8572 -279.05328 29793.609 -2214.9641 0 1741400 -2215.1762 -2215.1762 -146.51521 -238.44581 -255.59741 54.497567 -2215.1762 0 1741500 -2215.1806 -2215.1806 11.145033 36.137758 10.328045 -13.030706 -2215.1806 0 1741600 -2215.1807 -2215.1807 33.463473 0.93953592 32.777359 66.673525 -2215.1807 0 1741700 -2215.1807 -2215.1807 -8.2375685 -42.691539 11.748546 6.2302876 -2215.1807 0 1741800 -2215.1807 -2215.1807 2.2571769 -1.0282277 4.0762064 3.723552 -2215.1807 0 1741900 -2215.1807 -2215.1807 0.0018047565 0.0015245782 0.0052243534 -0.001334662 -2215.1807 0 1742000 -2215.1807 -2215.1807 -3.8264658e-05 -0.00028862981 0.00037922964 -0.0002053938 -2215.1807 0 1742100 -2215.1807 -2215.1807 2.1570741e-07 -3.453458e-08 -4.9895997e-07 1.1806168e-06 -2215.1807 0 1742101 -2215.1807 -2215.1807 3.4181149e-07 2.4679909e-07 7.2847173e-07 5.0163647e-08 -2215.1807 0 Loop time of 1.98615 on 1 procs for 781 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 = -2214.96414767 -2215.18068488 -2215.18068488 Force two-norm initial, final = 29.5619 7.98262e-10 Force max component initial, final = 28.3174 6.92749e-10 Final line search alpha, max atom move = 1 6.92749e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4386 | 1.4386 | 1.4386 | 0.0 | 72.43 Neigh | 0.30862 | 0.30862 | 0.30862 | 0.0 | 15.54 Comm | 0.072314 | 0.072314 | 0.072314 | 0.0 | 3.64 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.04 Other | | 0.1655 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59772 ave 59772 max 59772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59772 Ave neighs/atom = 515.276 Neighbor list builds = 234 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 : 1742101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742101 -2213.6073 -2213.6073 8657.4434 -694.55964 -80.895228 26747.785 -2213.6073 0 1742200 -2213.7797 -2213.7797 -293.17179 -166.30064 -585.65697 -127.55775 -2213.7797 0 1742300 -2213.781 -2213.781 45.970698 -83.143922 122.74002 98.315992 -2213.781 0 1742400 -2213.7811 -2213.7811 1.2449559 0.44050925 -1.6487637 4.9431222 -2213.7811 0 1742500 -2213.7811 -2213.7811 -7.6532672 -19.885875 -4.8249021 1.7509751 -2213.7811 0 1742600 -2213.7811 -2213.7811 -4.3520547 -5.4699509 -2.7403471 -4.8458661 -2213.7811 0 1742700 -2213.7811 -2213.7811 -0.50658134 -0.14291766 -0.7965533 -0.58027305 -2213.7811 0 1742800 -2213.7811 -2213.7811 0.0016053441 -0.0086647004 0.0043835573 0.0090971754 -2213.7811 0 1742900 -2213.7811 -2213.7811 2.4711238e-05 6.137019e-05 8.1361037e-07 1.1949913e-05 -2213.7811 0 1742940 -2213.7811 -2213.7811 -1.5541357e-05 -3.2023166e-05 -1.3460459e-05 -1.1404464e-06 -2213.7811 0 Loop time of 2.43217 on 1 procs for 839 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.60725972 -2213.78108105 -2213.78108105 Force two-norm initial, final = 26.5259 3.31144e-08 Force max component initial, final = 25.4378 3.04739e-08 Final line search alpha, max atom move = 1 3.04739e-08 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8009 | 1.8009 | 1.8009 | 0.0 | 74.05 Neigh | 0.29706 | 0.29706 | 0.29706 | 0.0 | 12.21 Comm | 0.079928 | 0.079928 | 0.079928 | 0.0 | 3.29 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.04 Other | | 0.2531 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59772 ave 59772 max 59772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59772 Ave neighs/atom = 515.276 Neighbor list builds = 248 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742940 -2212.4482 -2212.4482 7445.1505 -1028.1677 -1.7984109 23365.418 -2212.4482 0 1743000 -2212.5767 -2212.5767 -162.61956 -376.16806 89.085253 -200.77587 -2212.5767 0 1743100 -2212.581 -2212.581 -27.526201 -26.993913 -11.47651 -44.108179 -2212.581 0 1743200 -2212.581 -2212.581 2.4953585 -4.3562237 3.442422 8.3998772 -2212.581 0 1743300 -2212.581 -2212.581 -6.6015191 -1.4161979 -24.625819 6.2374591 -2212.581 0 1743400 -2212.581 -2212.581 0.3496951 0.87473014 1.4069429 -1.2325877 -2212.581 0 1743500 -2212.581 -2212.581 -0.022910689 -0.00066838958 -0.048517713 -0.019545964 -2212.581 0 1743586 -2212.581 -2212.581 -0.0045133869 -0.014949882 -0.0036083244 0.0050180457 -2212.581 0 Loop time of 1.95494 on 1 procs for 646 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.44823225 -2212.58103025 -2212.58103025 Force two-norm initial, final = 23.1665 1.63319e-05 Force max component initial, final = 22.2333 1.42334e-05 Final line search alpha, max atom move = 1 1.42334e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3337 | 1.3337 | 1.3337 | 0.0 | 68.22 Neigh | 0.45196 | 0.45196 | 0.45196 | 0.0 | 23.12 Comm | 0.06261 | 0.06261 | 0.06261 | 0.0 | 3.20 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.04 Other | | 0.1058 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 Neighbor list builds = 216 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743586 -2211.4799 -2211.4799 6167.5279 -1201.4742 26.331207 19677.727 -2211.4799 0 1743600 -2211.5595 -2211.5595 -5757.3047 -4051.6355 -10986.312 -2233.9665 -2211.5595 0 1743700 -2211.5753 -2211.5753 302.32197 462.4773 54.267406 390.2212 -2211.5753 0 1743800 -2211.5755 -2211.5755 -47.778324 -89.630626 1.645137 -55.349483 -2211.5755 0 1743900 -2211.5755 -2211.5755 6.7918847 13.913454 5.7566738 0.70552648 -2211.5755 0 1744000 -2211.5755 -2211.5755 -0.25912762 -0.81246967 0.099832551 -0.064745749 -2211.5755 0 1744100 -2211.5755 -2211.5755 -0.073753197 -0.86516221 1.1614225 -0.5175199 -2211.5755 0 1744200 -2211.5755 -2211.5755 -0.054242236 -0.14930046 0.14469412 -0.15812036 -2211.5755 0 1744221 -2211.5755 -2211.5755 -0.074008446 -0.11079227 0.087799926 -0.199033 -2211.5755 0 Loop time of 1.98283 on 1 procs for 635 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 = -2211.47991437 -2211.57551776 -2211.57551776 Force two-norm initial, final = 19.5246 0.000286949 Force max component initial, final = 18.7336 0.000189483 Final line search alpha, max atom move = 1 0.000189483 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3851 | 1.3851 | 1.3851 | 0.0 | 69.86 Neigh | 0.40117 | 0.40117 | 0.40117 | 0.0 | 20.23 Comm | 0.053299 | 0.053299 | 0.053299 | 0.0 | 2.69 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.03 Other | | 0.1424 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59696 ave 59696 max 59696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59696 Ave neighs/atom = 514.621 Neighbor list builds = 246 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744221 -2210.69 -2210.69 5008.7583 -1190.0332 76.512798 16139.795 -2210.69 0 1744300 -2210.7546 -2210.7546 65.88512 100.07884 -89.069022 186.64554 -2210.7546 0 1744400 -2210.7552 -2210.7552 6.1575158 17.201472 -4.7431164 6.0141919 -2210.7552 0 1744500 -2210.7552 -2210.7552 -19.898511 -6.5763385 3.7559991 -56.875193 -2210.7552 0 1744600 -2210.7552 -2210.7552 0.090990326 -0.57687846 0.99077456 -0.14092512 -2210.7552 0 1744700 -2210.7552 -2210.7552 0.23819779 0.36910886 0.26059442 0.08489009 -2210.7552 0 1744800 -2210.7552 -2210.7552 0.28469829 0.50655891 -0.17020013 0.51773608 -2210.7552 0 1744900 -2210.7552 -2210.7552 0.068868764 0.087597513 0.1132962 0.0057125741 -2210.7552 0 1745000 -2210.7552 -2210.7552 -1.8572148e-06 0.0049868942 -0.0031966159 -0.00179585 -2210.7552 0 1745100 -2210.7552 -2210.7552 -9.8095714e-06 -6.723801e-06 -1.8793089e-05 -3.9118243e-06 -2210.7552 0 1745193 -2210.7552 -2210.7552 1.0240605e-07 -8.2691157e-07 1.0586523e-06 7.5477447e-08 -2210.7552 0 Loop time of 2.09635 on 1 procs for 972 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 = -2210.68998477 -2210.75518936 -2210.75518936 Force two-norm initial, final = 16.0225 1.36082e-09 Force max component initial, final = 15.3719 1.00861e-09 Final line search alpha, max atom move = 1 1.00861e-09 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5974 | 1.5974 | 1.5974 | 0.0 | 76.20 Neigh | 0.25354 | 0.25354 | 0.25354 | 0.0 | 12.09 Comm | 0.064029 | 0.064029 | 0.064029 | 0.0 | 3.05 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.05 Other | | 0.1802 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 204 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745193 -2210.0692 -2210.0692 3900.9318 -1080.0087 108.21631 12674.588 -2210.0692 0 1745200 -2210.096 -2210.096 1108.6566 810.08937 590.36401 1925.5163 -2210.096 0 1745300 -2210.1101 -2210.1101 -51.338725 -25.938131 -43.19996 -84.878083 -2210.1101 0 1745400 -2210.1102 -2210.1102 -106.99244 -68.65204 -160.5724 -91.752874 -2210.1102 0 1745500 -2210.1102 -2210.1102 4.5062327 2.1955341 6.2869038 5.0362602 -2210.1102 0 1745600 -2210.1102 -2210.1102 2.896575 4.233093 2.3623477 2.0942845 -2210.1102 0 1745700 -2210.1102 -2210.1102 0.25201098 1.4794882 -0.76548628 0.042030997 -2210.1102 0 1745755 -2210.1102 -2210.1102 -0.054922099 -0.32096899 0.12145377 0.034748919 -2210.1102 0 Loop time of 1.05318 on 1 procs for 562 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.06916563 -2210.11017918 -2210.11017918 Force two-norm initial, final = 12.5936 0.000355826 Force max component initial, final = 12.0759 0.000305904 Final line search alpha, max atom move = 1 0.000305904 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74004 | 0.74004 | 0.74004 | 0.0 | 70.27 Neigh | 0.18858 | 0.18858 | 0.18858 | 0.0 | 17.91 Comm | 0.040483 | 0.040483 | 0.040483 | 0.0 | 3.84 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.06 Other | | 0.08334 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 182 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745755 -2209.6087 -2209.6087 2891.0537 -785.58261 68.806172 9389.9375 -2209.6087 0 1745800 -2209.6304 -2209.6304 -207.40575 438.16439 -906.86375 -153.51789 -2209.6304 0 1745900 -2209.6316 -2209.6316 1.6096669 -23.495759 8.2945049 20.030255 -2209.6316 0 1746000 -2209.6316 -2209.6316 -9.4411594 -13.48249 -10.509138 -4.3318503 -2209.6316 0 1746100 -2209.6316 -2209.6316 -5.7737112 -58.436727 34.448134 6.6674595 -2209.6316 0 1746200 -2209.6316 -2209.6316 -3.9912567 0.45432872 -5.4385725 -6.9895262 -2209.6316 0 1746300 -2209.6316 -2209.6316 0.17236441 -0.1254413 1.2628176 -0.62028304 -2209.6316 0 1746400 -2209.6316 -2209.6316 0.0063160863 0.17958865 -0.074194092 -0.086446296 -2209.6316 0 1746500 -2209.6316 -2209.6316 -0.00026171108 0.0037773843 0.0018643674 -0.006426885 -2209.6316 0 1746571 -2209.6316 -2209.6316 4.6679264e-06 1.2986617e-05 -4.1672087e-06 5.184371e-06 -2209.6316 0 Loop time of 1.58606 on 1 procs for 816 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 = -2209.60869352 -2209.63164293 -2209.63164293 Force two-norm initial, final = 9.32844 1.45036e-08 Force max component initial, final = 8.94897 1.23797e-08 Final line search alpha, max atom move = 1 1.23797e-08 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1091 | 1.1091 | 1.1091 | 0.0 | 69.92 Neigh | 0.27733 | 0.27733 | 0.27733 | 0.0 | 17.49 Comm | 0.059349 | 0.059349 | 0.059349 | 0.0 | 3.74 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.05 Other | | 0.1393 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59633 ave 59633 max 59633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59633 Ave neighs/atom = 514.078 Neighbor list builds = 248 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746571 -2209.3021 -2209.3021 1840.201 -626.40795 -20.627434 6167.6383 -2209.3021 0 1746600 -2209.3116 -2209.3116 870.97501 369.03851 1101.9413 1141.9452 -2209.3116 0 1746700 -2209.3123 -2209.3123 -4.5701798 6.9015774 -1.8245019 -18.787615 -2209.3123 0 1746800 -2209.3123 -2209.3123 3.0783818 15.955294 1.4248076 -8.144956 -2209.3123 0 1746900 -2209.3124 -2209.3124 -4.5251931 3.6751971 -5.1579588 -12.092818 -2209.3124 0 1747000 -2209.3124 -2209.3124 1.5196647 -1.0922923 -3.6610889 9.3123754 -2209.3124 0 1747100 -2209.3124 -2209.3124 -0.028775533 -0.11100029 0.037668692 -0.012995006 -2209.3124 0 1747200 -2209.3124 -2209.3124 0.00084190627 -0.012263153 0.011463994 0.0033248778 -2209.3124 0 1747205 -2209.3124 -2209.3124 -0.034828448 -0.00018258539 -0.027572671 -0.076730089 -2209.3124 0 Loop time of 1.15425 on 1 procs for 634 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 = -2209.30207767 -2209.31235113 -2209.31235113 Force two-norm initial, final = 6.14159 8.26768e-05 Force max component initial, final = 5.87928 7.31428e-05 Final line search alpha, max atom move = 1 7.31428e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83505 | 0.83505 | 0.83505 | 0.0 | 72.35 Neigh | 0.17268 | 0.17268 | 0.17268 | 0.0 | 14.96 Comm | 0.044658 | 0.044658 | 0.044658 | 0.0 | 3.87 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.06 Other | | 0.101 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59660 ave 59660 max 59660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59660 Ave neighs/atom = 514.31 Neighbor list builds = 160 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747205 -2209.1451 -2209.1451 974.55406 -226.33035 -25.01644 3175.009 -2209.1451 0 1747300 -2209.1479 -2209.1479 -88.203511 -40.11036 -80.617976 -143.8822 -2209.1479 0 1747400 -2209.148 -2209.148 5.447056 -33.036752 -5.6882443 55.066164 -2209.148 0 1747500 -2209.148 -2209.148 -2.1947181 -1.6957216 1.6846449 -6.5730778 -2209.148 0 1747600 -2209.148 -2209.148 3.2914204 1.1222115 4.618761 4.1332889 -2209.148 0 1747700 -2209.148 -2209.148 -0.1782366 -0.950768 0.66829984 -0.25224165 -2209.148 0 1747800 -2209.148 -2209.148 0.08817284 -0.14152645 0.13365441 0.27239056 -2209.148 0 1747845 -2209.148 -2209.148 -0.55963066 -0.17806078 -1.1194227 -0.38140848 -2209.148 0 Loop time of 1.14445 on 1 procs for 640 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.14508895 -2209.14797379 -2209.14797379 Force two-norm initial, final = 3.15877 0.00129486 Force max component initial, final = 3.027 0.00106731 Final line search alpha, max atom move = 1 0.00106731 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82494 | 0.82494 | 0.82494 | 0.0 | 72.08 Neigh | 0.17436 | 0.17436 | 0.17436 | 0.0 | 15.24 Comm | 0.044703 | 0.044703 | 0.044703 | 0.0 | 3.91 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.06 Other | | 0.09961 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 170 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747845 -2209.1348 -2209.1348 96.920856 36.289027 -16.691864 271.1654 -2209.1348 0 1747900 -2209.135 -2209.135 -23.383169 -10.704863 -34.328785 -25.115859 -2209.135 0 1748000 -2209.135 -2209.135 5.1465402 31.414081 2.66521 -18.63967 -2209.135 0 1748100 -2209.135 -2209.135 0.58850843 0.30104633 1.8749378 -0.41045885 -2209.135 0 1748200 -2209.135 -2209.135 -0.70230853 -6.8533777 5.5053183 -0.75886618 -2209.135 0 1748300 -2209.135 -2209.135 -0.22826548 -0.17326828 0.28769399 -0.79922215 -2209.135 0 1748400 -2209.135 -2209.135 0.25880745 -0.13649113 0.24119315 0.67172031 -2209.135 0 1748500 -2209.135 -2209.135 0.36230108 0.59125671 0.57678367 -0.081137146 -2209.135 0 1748600 -2209.135 -2209.135 0.0087802682 0.003188154 -0.0064350131 0.029587664 -2209.135 0 1748700 -2209.135 -2209.135 -0.00076927957 -0.0018162747 -0.0091879249 0.0086963608 -2209.135 0 1748799 -2209.135 -2209.135 3.3502279e-05 4.2848022e-05 2.5227498e-06 5.5136065e-05 -2209.135 0 Loop time of 1.5775 on 1 procs for 954 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 = -2209.13480067 -2209.13499695 -2209.13499695 Force two-norm initial, final = 0.346286 7.48691e-08 Force max component initial, final = 0.258544 5.25698e-08 Final line search alpha, max atom move = 1 5.25698e-08 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2689 | 1.2689 | 1.2689 | 0.0 | 80.44 Neigh | 0.10915 | 0.10915 | 0.10915 | 0.0 | 6.92 Comm | 0.055943 | 0.055943 | 0.055943 | 0.0 | 3.55 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.06 Other | | 0.1423 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 1748799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748799 -2209.2706 -2209.2706 -792.1184 232.06138 -19.291657 -2589.1249 -2209.2706 0 1748800 -2209.2707 -2209.2707 397.52232 588.59706 507.11051 96.8594 -2209.2707 0 1748900 -2209.2727 -2209.2727 -79.110921 6.2940188 -111.81041 -131.81638 -2209.2727 0 1749000 -2209.2727 -2209.2727 -3.4028217 -32.263413 15.482236 6.5727114 -2209.2727 0 1749100 -2209.2727 -2209.2727 -1.2335438 13.071805 -0.50404174 -16.268394 -2209.2727 0 1749200 -2209.2727 -2209.2727 5.8218998 -0.053717659 5.2673931 12.252024 -2209.2727 0 1749300 -2209.2727 -2209.2727 -0.57574563 -0.65393287 -0.58709532 -0.48620869 -2209.2727 0 1749400 -2209.2727 -2209.2727 0.00072352792 2.3691469e-05 -0.00085972115 0.0030066134 -2209.2727 0 1749459 -2209.2727 -2209.2727 1.0059352e-05 0.0011998367 0.0013995734 -0.002569232 -2209.2727 0 Loop time of 1.20071 on 1 procs for 660 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 = -2209.27064532 -2209.2726856 -2209.2726856 Force two-norm initial, final = 2.58087 3.02765e-06 Force max component initial, final = 2.46863 2.44966e-06 Final line search alpha, max atom move = 1 2.44966e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88372 | 0.88372 | 0.88372 | 0.0 | 73.60 Neigh | 0.15193 | 0.15193 | 0.15193 | 0.0 | 12.65 Comm | 0.043189 | 0.043189 | 0.043189 | 0.0 | 3.60 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.06 Other | | 0.1211 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59670 ave 59670 max 59670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59670 Ave neighs/atom = 514.397 Neighbor list builds = 150 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749459 -2209.5552 -2209.5552 -1620.5071 505.29447 -15.754569 -5351.0613 -2209.5552 0 1749500 -2209.5631 -2209.5631 56.452737 75.771816 -484.12136 577.70776 -2209.5631 0 1749600 -2209.5635 -2209.5635 8.3640649 29.662612 47.497929 -52.068346 -2209.5635 0 1749700 -2209.5635 -2209.5635 9.0734676 12.421595 12.725145 2.0736628 -2209.5635 0 1749800 -2209.5636 -2209.5636 -1.9832414 -2.9120644 -0.81625292 -2.221407 -2209.5636 0 1749900 -2209.5636 -2209.5636 1.4641249 2.7203203 1.8690536 -0.19699909 -2209.5636 0 1749921 -2209.5636 -2209.5636 -0.1918188 -0.0051551568 -0.14032695 -0.42997431 -2209.5636 0 Loop time of 0.983438 on 1 procs for 462 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 = -2209.55521621 -2209.56355146 -2209.56355146 Force two-norm initial, final = 5.32413 0.000444067 Force max component initial, final = 5.10171 0.000409937 Final line search alpha, max atom move = 1 0.000409937 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63949 | 0.63949 | 0.63949 | 0.0 | 65.03 Neigh | 0.21639 | 0.21639 | 0.21639 | 0.0 | 22.00 Comm | 0.037796 | 0.037796 | 0.037796 | 0.0 | 3.84 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.05 Other | | 0.08916 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 194 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749921 -2209.9937 -2209.9937 -2566.9799 619.68963 -114.35543 -8206.274 -2209.9937 0 1750000 -2210.0127 -2210.0127 -76.8194 -136.06678 -32.654633 -61.736788 -2210.0127 0 1750100 -2210.013 -2210.013 -21.723462 24.939845 -87.280421 -2.8298107 -2210.013 0 1750200 -2210.013 -2210.013 1.8251312 14.697761 -0.5649839 -8.6573831 -2210.013 0 1750300 -2210.0131 -2210.0131 2.0986246 2.7886417 6.5289615 -3.0217294 -2210.0131 0 1750400 -2210.0131 -2210.0131 -0.26167468 1.07013 -1.5070154 -0.34813864 -2210.0131 0 1750500 -2210.0131 -2210.0131 0.11051438 -0.047289698 0.090622544 0.28821028 -2210.0131 0 1750600 -2210.0131 -2210.0131 0.0050717591 0.0082478148 0.012637615 -0.0056701528 -2210.0131 0 1750700 -2210.0131 -2210.0131 0.0027728692 0.0045781777 0.0018762806 0.0018641492 -2210.0131 0 1750800 -2210.0131 -2210.0131 -3.5283632e-07 -1.0818431e-06 1.0504937e-06 -1.0271596e-06 -2210.0131 0 1750883 -2210.0131 -2210.0131 -1.0697388e-07 -1.0546676e-07 -9.0129566e-08 -1.2532531e-07 -2210.0131 0 Loop time of 1.81677 on 1 procs for 962 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 = -2209.99367554 -2210.01305038 -2210.01305038 Force two-norm initial, final = 8.14289 2.05269e-10 Force max component initial, final = 7.82283 1.19468e-10 Final line search alpha, max atom move = 1 1.19468e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3288 | 1.3288 | 1.3288 | 0.0 | 73.14 Neigh | 0.26505 | 0.26505 | 0.26505 | 0.0 | 14.59 Comm | 0.073109 | 0.073109 | 0.073109 | 0.0 | 4.02 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.05 Other | | 0.1487 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 192 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750883 -2210.5923 -2210.5923 -3372.0294 847.12912 -96.151896 -10867.065 -2210.5923 0 1750900 -2210.6217 -2210.6217 -516.04767 -925.50792 595.50788 -1218.143 -2210.6217 0 1751000 -2210.627 -2210.627 -105.70806 -42.397963 -337.16319 62.436964 -2210.627 0 1751100 -2210.6271 -2210.6271 -2.5632159 -4.0785277 -3.240739 -0.37038081 -2210.6271 0 1751200 -2210.6271 -2210.6271 -3.9393454 -3.4930552 -4.3690421 -3.9559388 -2210.6271 0 1751300 -2210.6271 -2210.6271 -0.96871649 2.9265936 -7.0217488 1.1890058 -2210.6271 0 1751400 -2210.6271 -2210.6271 -0.24279926 -0.27953012 -0.42062518 -0.028242489 -2210.6271 0 1751438 -2210.6271 -2210.6271 -0.078425045 -0.31385128 -0.011437565 0.09001371 -2210.6271 0 Loop time of 1.63335 on 1 procs for 555 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 = -2210.59227331 -2210.62707948 -2210.62707948 Force two-norm initial, final = 10.7889 0.000403448 Force max component initial, final = 10.3571 0.000299034 Final line search alpha, max atom move = 1 0.000299034 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0881 | 1.0881 | 1.0881 | 0.0 | 66.62 Neigh | 0.36805 | 0.36805 | 0.36805 | 0.0 | 22.53 Comm | 0.052997 | 0.052997 | 0.052997 | 0.0 | 3.24 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.04 Other | | 0.1235 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59643 ave 59643 max 59643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59643 Ave neighs/atom = 514.164 Neighbor list builds = 196 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751438 -2211.3595 -2211.3595 -4240.2867 940.74887 -63.993746 -13597.615 -2211.3595 0 1751500 -2211.4127 -2211.4127 875.56386 1199.6065 717.96928 709.11574 -2211.4127 0 1751600 -2211.4147 -2211.4147 56.722754 14.71811 -102.90208 258.35223 -2211.4147 0 1751700 -2211.4148 -2211.4148 7.8586143 51.255308 2.7375307 -30.416996 -2211.4148 0 1751800 -2211.4148 -2211.4148 -1.3487771 -1.2351877 -8.9012615 6.0901179 -2211.4148 0 1751900 -2211.4148 -2211.4148 -4.7417038 2.8916182 -11.265013 -5.8517162 -2211.4148 0 1752000 -2211.4148 -2211.4148 0.016154392 0.51354984 -0.02414752 -0.44093914 -2211.4148 0 1752073 -2211.4148 -2211.4148 -0.23541666 -0.51783833 0.13447571 -0.32288736 -2211.4148 0 Loop time of 1.46116 on 1 procs for 635 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 = -2211.359508 -2211.4147727 -2211.4147727 Force two-norm initial, final = 13.4898 0.000597983 Force max component initial, final = 12.956 0.000493216 Final line search alpha, max atom move = 1 0.000493216 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0123 | 1.0123 | 1.0123 | 0.0 | 69.28 Neigh | 0.25923 | 0.25923 | 0.25923 | 0.0 | 17.74 Comm | 0.053182 | 0.053182 | 0.053182 | 0.0 | 3.64 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.05 Other | | 0.1355 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59670 ave 59670 max 59670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59670 Ave neighs/atom = 514.397 Neighbor list builds = 204 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752073 -2212.3051 -2212.3051 -5096.4551 972.58595 -19.796136 -16242.155 -2212.3051 0 1752100 -2212.3776 -2212.3776 2016.7797 643.35224 2338.5682 3068.4185 -2212.3776 0 1752200 -2212.3856 -2212.3856 -49.98234 -311.83469 -52.175886 214.06356 -2212.3856 0 1752300 -2212.3857 -2212.3857 29.975171 -3.1410703 54.95356 38.113023 -2212.3857 0 1752400 -2212.3857 -2212.3857 3.4212076 7.4873674 -5.5441949 8.3204503 -2212.3857 0 1752500 -2212.3857 -2212.3857 2.1113204 4.060764 0.88463215 1.388565 -2212.3857 0 1752600 -2212.3857 -2212.3857 3.2111797 3.8420835 -3.6081323 9.3995878 -2212.3857 0 1752700 -2212.3857 -2212.3857 -0.07498815 -0.1250786 -0.22156735 0.1216815 -2212.3857 0 1752800 -2212.3857 -2212.3857 -7.6708512e-05 0.057553289 -0.046007467 -0.011775948 -2212.3857 0 1752805 -2212.3857 -2212.3857 -0.0015294494 0.0049248017 -0.0067411528 -0.002771997 -2212.3857 0 Loop time of 1.5528 on 1 procs for 732 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 = -2212.30513657 -2212.38566614 -2212.38566614 Force two-norm initial, final = 16.108 9.0036e-06 Force max component initial, final = 15.4704 6.41847e-06 Final line search alpha, max atom move = 1 6.41847e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0762 | 1.0762 | 1.0762 | 0.0 | 69.31 Neigh | 0.28238 | 0.28238 | 0.28238 | 0.0 | 18.19 Comm | 0.05976 | 0.05976 | 0.05976 | 0.0 | 3.85 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.05 Other | | 0.1334 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 230 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 : 1752805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752805 -2213.4386 -2213.4386 -5981.2356 873.29645 -6.4524694 -18810.551 -2213.4386 0 1752900 -2213.5485 -2213.5485 129.30787 101.49796 292.89103 -6.4654015 -2213.5485 0 1753000 -2213.5492 -2213.5492 19.753882 -37.975172 106.67611 -9.4392914 -2213.5492 0 1753100 -2213.5492 -2213.5492 -5.8395063 6.6834475 -15.566541 -8.6354248 -2213.5492 0 1753200 -2213.5492 -2213.5492 -5.1553648 1.4403298 -17.568354 0.6619303 -2213.5492 0 1753300 -2213.5492 -2213.5492 -0.9156472 -0.40076147 -1.9184635 -0.42771667 -2213.5492 0 1753400 -2213.5492 -2213.5492 -0.63472606 -0.46952896 -1.31014 -0.12450924 -2213.5492 0 1753491 -2213.5492 -2213.5492 0.32310669 0.24692838 0.41981493 0.30257676 -2213.5492 0 Loop time of 1.62519 on 1 procs for 686 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.43864378 -2213.54922023 -2213.54922023 Force two-norm initial, final = 18.649 0.000622734 Force max component initial, final = 17.9093 0.000399531 Final line search alpha, max atom move = 1 0.000399531 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1197 | 1.1197 | 1.1197 | 0.0 | 68.89 Neigh | 0.29189 | 0.29189 | 0.29189 | 0.0 | 17.96 Comm | 0.057202 | 0.057202 | 0.057202 | 0.0 | 3.52 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.05 Other | | 0.1555 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 Neighbor list builds = 252 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753491 -2214.7671 -2214.7671 -6867.9034 627.9107 47.672965 -21279.294 -2214.7671 0 1753500 -2214.8668 -2214.8668 7291.7261 6279.1959 12324.149 3271.8333 -2214.8668 0 1753600 -2214.911 -2214.911 213.23824 438.19355 -88.451255 289.97241 -2214.911 0 1753700 -2214.9113 -2214.9113 4.5447952 14.77347 -7.0387528 5.8996688 -2214.9113 0 1753800 -2214.9114 -2214.9114 14.249538 10.525033 -3.759037 35.982618 -2214.9114 0 1753900 -2214.9114 -2214.9114 0.66859765 1.381931 -0.48430453 1.1081664 -2214.9114 0 1754000 -2214.9114 -2214.9114 6.5900719 1.4622748 11.12814 7.1798008 -2214.9114 0 1754100 -2214.9114 -2214.9114 0.097820925 -0.51747597 0.63878293 0.17215581 -2214.9114 0 1754200 -2214.9114 -2214.9114 0.0099350283 0.0060874366 0.0061178283 0.01759982 -2214.9114 0 1754300 -2214.9114 -2214.9114 -0.00038073202 -1.4517782e-05 0.0018065735 -0.0029342518 -2214.9114 0 1754400 -2214.9114 -2214.9114 8.4258032e-05 0.00019002459 2.4667337e-05 3.8082171e-05 -2214.9114 0 1754500 -2214.9114 -2214.9114 -2.2879698e-05 -2.8373404e-05 -2.1359786e-05 -1.8905904e-05 -2214.9114 0 1754556 -2214.9114 -2214.9114 -1.9399618e-06 -2.2611753e-07 -4.5521912e-06 -1.0415767e-06 -2214.9114 0 Loop time of 2.26692 on 1 procs for 1065 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 = -2214.76710528 -2214.91139531 -2214.91139531 Force two-norm initial, final = 21.089 5.46103e-09 Force max component initial, final = 20.2501 4.32993e-09 Final line search alpha, max atom move = 1 4.32993e-09 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6536 | 1.6536 | 1.6536 | 0.0 | 72.94 Neigh | 0.3021 | 0.3021 | 0.3021 | 0.0 | 13.33 Comm | 0.082674 | 0.082674 | 0.082674 | 0.0 | 3.65 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.05 Other | | 0.2271 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 260 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754556 -2216.2888 -2216.2888 -7705.1714 185.5137 166.99087 -23468.019 -2216.2888 0 1754600 -2216.455 -2216.455 -2086.7704 -350.45544 -4107.3427 -1802.513 -2216.455 0 1754700 -2216.4678 -2216.4678 40.789133 30.625058 82.265327 9.4770134 -2216.4678 0 1754800 -2216.4679 -2216.4679 33.282019 13.497703 -1.6648203 88.013175 -2216.4679 0 1754900 -2216.4679 -2216.4679 -10.085514 -9.7838079 -13.92037 -6.5523636 -2216.4679 0 1755000 -2216.4679 -2216.4679 3.7337114 15.163529 14.591054 -18.553448 -2216.4679 0 1755100 -2216.4679 -2216.4679 -0.23127091 -0.18864425 0.4081815 -0.91334998 -2216.4679 0 1755177 -2216.4679 -2216.4679 -0.034462701 -0.20722571 0.13577645 -0.031938841 -2216.4679 0 Loop time of 2.25522 on 1 procs for 621 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 = -2216.28876671 -2216.4679243 -2216.4679243 Force two-norm initial, final = 23.2586 0.000258701 Force max component initial, final = 22.3208 0.000196961 Final line search alpha, max atom move = 1 0.000196961 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4731 | 1.4731 | 1.4731 | 0.0 | 65.32 Neigh | 0.47101 | 0.47101 | 0.47101 | 0.0 | 20.89 Comm | 0.16885 | 0.16885 | 0.16885 | 0.0 | 7.49 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.03 Other | | 0.1413 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7910 ave 7910 max 7910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 231 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 : 1755177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755177 -2217.9858 -2217.9858 -8351.8262 -446.20493 387.58487 -24996.859 -2217.9858 0 1755200 -2218.1685 -2218.1685 239.8398 1259.8287 -342.19472 -198.11455 -2218.1685 0 1755300 -2218.1948 -2218.1948 -213.39742 -573.91531 109.3457 -175.62267 -2218.1948 0 1755400 -2218.195 -2218.195 11.150135 10.477831 17.62811 5.3444627 -2218.195 0 1755500 -2218.1951 -2218.1951 48.33178 71.046255 21.419154 52.52993 -2218.1951 0 1755600 -2218.1951 -2218.1951 -1.9108691 -3.327001 4.8566776 -7.2622839 -2218.1951 0 1755700 -2218.1951 -2218.1951 -0.91504054 -1.2105639 -0.7183806 -0.81617716 -2218.1951 0 1755800 -2218.1951 -2218.1951 -0.21434713 -0.082622859 -0.41057836 -0.14984018 -2218.1951 0 1755900 -2218.1951 -2218.1951 0.00016043539 -0.0039498109 0.0017338039 0.0026973131 -2218.1951 0 1756000 -2218.1951 -2218.1951 0.00073217005 -0.0035404722 0.002819907 0.0029170753 -2218.1951 0 1756100 -2218.1951 -2218.1951 5.5034805e-05 -0.0031060296 0.0019839217 0.0012872123 -2218.1951 0 1756200 -2218.1951 -2218.1951 0.00052185273 -0.0015964414 0.0022039936 0.00095800605 -2218.1951 0 1756278 -2218.1951 -2218.1951 2.140624e-05 1.692044e-05 2.1976968e-05 2.5321312e-05 -2218.1951 0 Loop time of 3.15862 on 1 procs for 1101 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 = -2217.98576656 -2218.19508028 -2218.19508028 Force two-norm initial, final = 24.8015 1.78964e-07 Force max component initial, final = 23.7609 4.49198e-08 Final line search alpha, max atom move = 1 4.49198e-08 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3315 | 2.3315 | 2.3315 | 0.0 | 73.81 Neigh | 0.36584 | 0.36584 | 0.36584 | 0.0 | 11.58 Comm | 0.20978 | 0.20978 | 0.20978 | 0.0 | 6.64 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.04 Other | | 0.2501 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7919 ave 7919 max 7919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59878 ave 59878 max 59878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59878 Ave neighs/atom = 516.19 Neighbor list builds = 290 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756278 -2219.8079 -2219.8079 -8780.0835 -1325.1185 744.92586 -25760.058 -2219.8079 0 1756300 -2220.0047 -2220.0047 892.09793 1424.6653 365.95761 885.67086 -2220.0047 0 1756400 -2220.0341 -2220.0341 -25.681268 -265.05893 119.62184 68.393279 -2220.0341 0 1756500 -2220.0348 -2220.0348 18.321628 -46.71652 64.79511 36.886294 -2220.0348 0 1756600 -2220.0348 -2220.0348 2.0530167 -27.124369 12.498312 20.785107 -2220.0348 0 1756700 -2220.0349 -2220.0349 3.8656439 32.183345 -1.7692376 -18.817176 -2220.0349 0 1756800 -2220.0349 -2220.0349 0.18700444 -0.15562337 0.45588035 0.26075634 -2220.0349 0 1756900 -2220.0349 -2220.0349 -0.65727052 -1.4417397 -0.43990827 -0.090163545 -2220.0349 0 1756955 -2220.0349 -2220.0349 0.006298482 0.17331541 0.091282209 -0.24570218 -2220.0349 0 Loop time of 2.40597 on 1 procs for 677 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 = -2219.80792942 -2220.03485658 -2220.03485658 Force two-norm initial, final = 25.6098 0.000392253 Force max component initial, final = 24.471 0.000233425 Final line search alpha, max atom move = 1 0.000233425 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6041 | 1.6041 | 1.6041 | 0.0 | 66.67 Neigh | 0.49906 | 0.49906 | 0.49906 | 0.0 | 20.74 Comm | 0.071805 | 0.071805 | 0.071805 | 0.0 | 2.98 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.03 Other | | 0.23 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7918 ave 7918 max 7918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 231 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 : 1756955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756955 -2221.6573 -2221.6573 -8698.9423 -2420.9642 1388.043 -25063.906 -2221.6573 0 1757000 -2221.8688 -2221.8688 -949.63977 -1856.3907 218.02402 -1210.5526 -2221.8688 0 1757100 -2221.8763 -2221.8763 -354.556 -123.94616 -586.64509 -353.07673 -2221.8763 0 1757200 -2221.8768 -2221.8768 -13.669389 -10.969719 -9.572808 -20.465641 -2221.8768 0 1757300 -2221.8768 -2221.8768 -9.3369549 -7.2638283 -11.523037 -9.2239995 -2221.8768 0 1757400 -2221.8768 -2221.8768 0.27300499 0.25534634 0.24791775 0.31575089 -2221.8768 0 1757500 -2221.8768 -2221.8768 -0.0051278471 -0.016719725 -0.040742933 0.042079118 -2221.8768 0 1757554 -2221.8768 -2221.8768 -0.051257072 0.010312954 -0.030069671 -0.1340145 -2221.8768 0 Loop time of 2.2124 on 1 procs for 599 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.65731202 -2221.87678498 -2221.87678498 Force two-norm initial, final = 25.0419 0.000136296 Force max component initial, final = 23.7947 0.000127241 Final line search alpha, max atom move = 1 0.000127241 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5288 | 1.5288 | 1.5288 | 0.0 | 69.10 Neigh | 0.40874 | 0.40874 | 0.40874 | 0.0 | 18.48 Comm | 0.090592 | 0.090592 | 0.090592 | 0.0 | 4.09 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.03 Other | | 0.1834 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59947 ave 59947 max 59947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59947 Ave neighs/atom = 516.784 Neighbor list builds = 193 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757554 -2223.372 -2223.372 -7908.3613 -3712.7865 2319.1164 -22331.414 -2223.372 0 1757600 -2223.5424 -2223.5424 -2801.5837 -2969.7511 -3370.3039 -2064.6962 -2223.5424 0 1757700 -2223.5486 -2223.5486 62.375962 414.32948 -192.6829 -34.518689 -2223.5486 0 1757800 -2223.5487 -2223.5487 30.700836 45.691953 0.82488648 45.585669 -2223.5487 0 1757900 -2223.5487 -2223.5487 -6.5209373 -0.17126529 -5.6035076 -13.788039 -2223.5487 0 1758000 -2223.5487 -2223.5487 -2.3354227 -0.98411644 -12.529404 6.5072521 -2223.5487 0 1758100 -2223.5487 -2223.5487 0.27989299 -0.037536826 -0.58369966 1.4609155 -2223.5487 0 1758200 -2223.5487 -2223.5487 0.014459371 0.023111256 0.009981138 0.010285719 -2223.5487 0 1758300 -2223.5487 -2223.5487 1.1765359e-06 -1.3539096e-05 4.0350843e-05 -2.3282139e-05 -2223.5487 0 1758380 -2223.5487 -2223.5487 1.8555531e-07 5.3435443e-08 1.5828454e-07 3.4494596e-07 -2223.5487 0 Loop time of 2.42259 on 1 procs for 826 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 = -2223.37203572 -2223.54868364 -2223.54868364 Force two-norm initial, final = 22.5976 3.7174e-10 Force max component initial, final = 21.1879 3.27322e-10 Final line search alpha, max atom move = 1 3.27322e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7705 | 1.7705 | 1.7705 | 0.0 | 73.09 Neigh | 0.37982 | 0.37982 | 0.37982 | 0.0 | 15.68 Comm | 0.065099 | 0.065099 | 0.065099 | 0.0 | 2.69 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.04 Other | | 0.2059 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7916 ave 7916 max 7916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60015 ave 60015 max 60015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60015 Ave neighs/atom = 517.371 Neighbor list builds = 268 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758380 -2224.7359 -2224.7359 -6412.4191 -5246.3284 3483.4046 -17474.333 -2224.7359 0 1758400 -2224.8267 -2224.8267 -165.36954 271.57897 938.48413 -1706.1717 -2224.8267 0 1758500 -2224.8417 -2224.8417 -33.177345 -40.514238 -82.376498 23.358701 -2224.8417 0 1758600 -2224.8422 -2224.8422 -50.054696 -56.205181 -41.419023 -52.539883 -2224.8422 0 1758700 -2224.8422 -2224.8422 -10.144155 -17.525062 -11.345144 -1.5622584 -2224.8422 0 1758800 -2224.8422 -2224.8422 0.32244193 7.0297469 19.222793 -25.285214 -2224.8422 0 1758900 -2224.8422 -2224.8422 -2.2017089 -0.83119245 -8.4817707 2.7078365 -2224.8422 0 1759000 -2224.8422 -2224.8422 -1.0688252 -0.48464027 -0.65225821 -2.069577 -2224.8422 0 1759100 -2224.8422 -2224.8422 -0.43580096 -1.1331343 1.9001511 -2.0744197 -2224.8422 0 1759200 -2224.8422 -2224.8422 0.061926322 0.16203579 0.077358709 -0.053615535 -2224.8422 0 1759220 -2224.8422 -2224.8422 0.031623341 0.052341067 0.023915913 0.018613044 -2224.8422 0 Loop time of 2.73645 on 1 procs for 840 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 = -2224.73594386 -2224.84222118 -2224.84222118 Force two-norm initial, final = 18.3789 6.74563e-05 Force max component initial, final = 16.571 4.96191e-05 Final line search alpha, max atom move = 1 4.96191e-05 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8409 | 1.8409 | 1.8409 | 0.0 | 67.27 Neigh | 0.58926 | 0.58926 | 0.58926 | 0.0 | 21.53 Comm | 0.090884 | 0.090884 | 0.090884 | 0.0 | 3.32 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.04 Other | | 0.2142 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60126 ave 60126 max 60126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60126 Ave neighs/atom = 518.328 Neighbor list builds = 268 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759220 -2225.5454 -2225.5454 -3767.294 -6114.295 4849.6656 -10037.252 -2225.5454 0 1759300 -2225.5816 -2225.5816 -143.65474 -647.96451 189.85267 27.147616 -2225.5816 0 1759400 -2225.5826 -2225.5826 143.47564 170.86389 206.51561 53.047434 -2225.5826 0 1759500 -2225.5826 -2225.5826 -29.523505 -50.296517 -44.637577 6.3635801 -2225.5826 0 1759600 -2225.5826 -2225.5826 23.62591 0.050666092 14.59183 56.235235 -2225.5826 0 1759700 -2225.5826 -2225.5826 -10.250933 -8.5964397 -10.605674 -11.550684 -2225.5826 0 1759800 -2225.5826 -2225.5826 -1.4124445 -0.55795795 -1.5974972 -2.0818783 -2225.5826 0 1759900 -2225.5826 -2225.5826 0.0037375852 -0.055798615 0.04159069 0.025420681 -2225.5826 0 1760000 -2225.5826 -2225.5826 -0.00061053288 -0.0052585453 0.0025036018 0.00092334489 -2225.5826 0 1760030 -2225.5826 -2225.5826 -0.00046683223 -0.0022019388 0.001841544 -0.0010401019 -2225.5826 0 Loop time of 3.00046 on 1 procs for 810 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.54544875 -2225.58261803 -2225.58261803 Force two-norm initial, final = 12.4514 2.97632e-06 Force max component initial, final = 9.51473 2.08722e-06 Final line search alpha, max atom move = 1 2.08722e-06 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2253 | 2.2253 | 2.2253 | 0.0 | 74.16 Neigh | 0.41248 | 0.41248 | 0.41248 | 0.0 | 13.75 Comm | 0.1148 | 0.1148 | 0.1148 | 0.0 | 3.83 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.03 Other | | 0.2468 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60142 ave 60142 max 60142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60142 Ave neighs/atom = 518.466 Neighbor list builds = 209 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 : 1760030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760030 -2225.7205 -2225.7205 -725.82769 -6341.5626 6048.1474 -1884.0679 -2225.7205 0 1760100 -2225.7247 -2225.7247 -33.79551 -57.58841 22.474972 -66.273093 -2225.7247 0 1760200 -2225.7248 -2225.7248 -22.719537 -2.6118579 -27.171333 -38.37542 -2225.7248 0 1760300 -2225.7248 -2225.7248 -22.78753 -8.1158185 -34.297483 -25.949287 -2225.7248 0 1760400 -2225.7248 -2225.7248 0.4083457 -1.4591108 3.5718853 -0.88773734 -2225.7248 0 1760500 -2225.7248 -2225.7248 -0.062845167 0.029109269 0.10941103 -0.3270558 -2225.7248 0 1760600 -2225.7248 -2225.7248 -0.09433294 0.071266071 -0.41877649 0.0645116 -2225.7248 0 1760700 -2225.7248 -2225.7248 -0.10408347 -0.0060875788 -0.18437177 -0.12179107 -2225.7248 0 1760800 -2225.7248 -2225.7248 0.018274767 0.037092709 0.0056224913 0.0121091 -2225.7248 0 1760900 -2225.7248 -2225.7248 0.0038537116 -0.003726267 -0.0051740823 0.020461484 -2225.7248 0 1760905 -2225.7248 -2225.7248 -0.037219632 0.031356559 -0.081583763 -0.061431692 -2225.7248 0 Loop time of 3.20024 on 1 procs for 875 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.72046441 -2225.7247775 -2225.7247775 Force two-norm initial, final = 8.54234 0.00010482 Force max component initial, final = 6.01014 7.72968e-05 Final line search alpha, max atom move = 1 7.72968e-05 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3729 | 2.3729 | 2.3729 | 0.0 | 74.15 Neigh | 0.37488 | 0.37488 | 0.37488 | 0.0 | 11.71 Comm | 0.1714 | 0.1714 | 0.1714 | 0.0 | 5.36 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.03 Other | | 0.2797 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 190 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760905 -2225.3632 -2225.3632 1890.1411 -6063.4771 6679.5187 5054.3817 -2225.3632 0 1761000 -2225.3736 -2225.3736 -373.66348 -381.3013 -397.55886 -342.13029 -2225.3736 0 1761100 -2225.3737 -2225.3737 4.3616745 6.6005706 3.1328298 3.3516229 -2225.3737 0 1761200 -2225.3737 -2225.3737 -23.927136 -23.505265 -20.208881 -28.067262 -2225.3737 0 1761300 -2225.3737 -2225.3737 12.977454 20.944029 16.373523 1.6148109 -2225.3737 0 1761400 -2225.3737 -2225.3737 -0.8370228 -2.6513659 -0.09496269 0.23526023 -2225.3737 0 1761500 -2225.3737 -2225.3737 0.0018433634 0.03595831 -0.026851956 -0.0035762644 -2225.3737 0 1761600 -2225.3737 -2225.3737 0.027724458 0.011332773 0.067307833 0.0045327665 -2225.3737 0 1761610 -2225.3737 -2225.3737 -4.7530691e-06 -9.325418e-05 3.3335815e-05 4.5659158e-05 -2225.3737 0 Loop time of 2.44915 on 1 procs for 705 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.36323143 -2225.37367095 -2225.37367095 Force two-norm initial, final = 9.93632 2.17046e-06 Force max component initial, final = 6.33018 5.37181e-07 Final line search alpha, max atom move = 1 5.37181e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7409 | 1.7409 | 1.7409 | 0.0 | 71.08 Neigh | 0.37665 | 0.37665 | 0.37665 | 0.0 | 15.38 Comm | 0.099255 | 0.099255 | 0.099255 | 0.0 | 4.05 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.03 Other | | 0.2313 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 Neighbor list builds = 168 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761610 -2225.6981 -2225.6981 -1759.8826 -378.20609 -258.20811 -4643.2336 -2225.6981 0 1761700 -2225.705 -2225.705 -306.66268 -496.34533 -243.0028 -180.63991 -2225.705 0 1761800 -2225.7051 -2225.7051 -5.8181082 -11.589757 -0.2302197 -5.6343473 -2225.7051 0 1761900 -2225.7051 -2225.7051 5.7433859 10.393386 0.74913319 6.0876384 -2225.7051 0 1762000 -2225.7051 -2225.7051 -0.026134068 -0.03272811 -0.029140847 -0.016533247 -2225.7051 0 1762100 -2225.7051 -2225.7051 0.00023822478 0.00042225537 6.1002052e-05 0.00023141691 -2225.7051 0 1762200 -2225.7051 -2225.7051 4.1739988e-06 1.0357813e-06 1.076534e-05 7.2087552e-07 -2225.7051 0 1762237 -2225.7051 -2225.7051 5.1523493e-07 2.0558929e-07 5.0578702e-07 8.3432847e-07 -2225.7051 0 Loop time of 1.54107 on 1 procs for 627 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 = -2225.69808234 -2225.70514337 -2225.70514337 Force two-norm initial, final = 4.64104 1.17746e-09 Force max component initial, final = 4.40083 7.90797e-10 Final line search alpha, max atom move = 1 7.90797e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2518 | 1.2518 | 1.2518 | 0.0 | 81.23 Neigh | 0.14012 | 0.14012 | 0.14012 | 0.0 | 9.09 Comm | 0.043308 | 0.043308 | 0.043308 | 0.0 | 2.81 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.04 Other | | 0.105 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60178 ave 60178 max 60178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60178 Ave neighs/atom = 518.776 Neighbor list builds = 127 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 : 1762237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762237 -2225.0654 -2225.0654 3466.7275 -5465.1852 6911.0749 8954.2928 -2225.0654 0 1762300 -2225.0908 -2225.0908 -555.72395 -1341.6433 -403.266 77.73744 -2225.0908 0 1762400 -2225.0912 -2225.0912 49.141661 -268.06681 356.08518 59.406613 -2225.0912 0 1762500 -2225.0913 -2225.0913 60.291697 118.1441 0.30603152 62.424963 -2225.0913 0 1762600 -2225.0913 -2225.0913 -1.0634672 -1.1575621 -0.15064849 -1.882191 -2225.0913 0 1762700 -2225.0913 -2225.0913 0.16439592 0.23258296 -0.27931366 0.53991846 -2225.0913 0 1762800 -2225.0913 -2225.0913 0.11062962 0.24728575 -0.085955893 0.17055899 -2225.0913 0 1762900 -2225.0913 -2225.0913 0.038554892 0.03392215 0.12388067 -0.042138146 -2225.0913 0 1763000 -2225.0913 -2225.0913 -0.0011276214 -0.00051621542 -0.00056260837 -0.0023040405 -2225.0913 0 1763076 -2225.0913 -2225.0913 -2.1833798e-06 1.7238231e-05 2.0256938e-05 -4.4045308e-05 -2225.0913 0 Loop time of 2.56273 on 1 procs for 839 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 = -2225.06539793 -2225.09127108 -2225.09127108 Force two-norm initial, final = 12.2188 4.96286e-08 Force max component initial, final = 8.48603 4.174e-08 Final line search alpha, max atom move = 1 4.174e-08 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.803 | 1.803 | 1.803 | 0.0 | 70.36 Neigh | 0.36858 | 0.36858 | 0.36858 | 0.0 | 14.38 Comm | 0.12269 | 0.12269 | 0.12269 | 0.0 | 4.79 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.04 Other | | 0.2673 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60150 ave 60150 max 60150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60150 Ave neighs/atom = 518.534 Neighbor list builds = 206 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763076 -2224.3057 -2224.3057 4292.3935 -4594.1586 6352.7994 11118.54 -2224.3057 0 1763100 -2224.3387 -2224.3387 147.2559 210.81726 184.14063 46.809822 -2224.3387 0 1763200 -2224.3431 -2224.3431 50.473772 12.749032 118.31078 20.361505 -2224.3431 0 1763300 -2224.3432 -2224.3432 -3.9609527 -2.992794 -2.7856539 -6.1044101 -2224.3432 0 1763400 -2224.3432 -2224.3432 -1.1982764 -0.34352077 -13.743364 10.492056 -2224.3432 0 1763500 -2224.3432 -2224.3432 0.87813992 0.4780277 0.342211 1.814181 -2224.3432 0 1763600 -2224.3432 -2224.3432 0.71611417 0.053378966 1.0541295 1.040834 -2224.3432 0 1763700 -2224.3432 -2224.3432 -0.32415276 0.15747254 0.74811298 -1.8780438 -2224.3432 0 1763800 -2224.3432 -2224.3432 0.17886969 -0.92740549 1.1839308 0.28008372 -2224.3432 0 1763900 -2224.3432 -2224.3432 -0.034602768 -0.0082370808 -0.091623359 -0.0039478637 -2224.3432 0 1764000 -2224.3432 -2224.3432 4.3027332e-05 0.00040125503 -0.00098961339 0.00071744035 -2224.3432 0 1764100 -2224.3432 -2224.3432 1.0788112e-05 1.3158111e-05 8.0114152e-06 1.1194809e-05 -2224.3432 0 1764200 -2224.3432 -2224.3432 5.0767393e-07 5.0303887e-07 1.7225017e-07 8.4773274e-07 -2224.3432 0 1764291 -2224.3432 -2224.3432 1.3669285e-07 2.2339481e-07 -2.7387176e-08 2.1407092e-07 -2224.3432 0 Loop time of 3.31466 on 1 procs for 1215 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 = -2224.30568469 -2224.3432431 -2224.3432431 Force two-norm initial, final = 13.3275 3.27022e-10 Force max component initial, final = 10.539 2.11838e-10 Final line search alpha, max atom move = 1 2.11838e-10 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.453 | 2.453 | 2.453 | 0.0 | 74.01 Neigh | 0.47012 | 0.47012 | 0.47012 | 0.0 | 14.18 Comm | 0.12654 | 0.12654 | 0.12654 | 0.0 | 3.82 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.01 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.04 Other | | 0.2632 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 202 Dangerous builds = 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 : 1764291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764291 -2223.5679 -2223.5679 4155.6718 -3758.3824 5318.1405 10907.257 -2223.5679 0 1764300 -2223.5936 -2223.5936 -2139.1859 -1431.167 595.4979 -5581.8885 -2223.5936 0 1764400 -2223.6039 -2223.6039 -36.028885 -57.381903 -69.269934 18.565182 -2223.6039 0 1764500 -2223.6041 -2223.6041 -60.055725 51.174141 -86.502325 -144.83899 -2223.6041 0 1764600 -2223.6041 -2223.6041 -8.3937285 -13.244801 -8.566283 -3.3701011 -2223.6041 0 1764700 -2223.6041 -2223.6041 0.52497284 -0.2398399 0.12916131 1.6855971 -2223.6041 0 1764800 -2223.6041 -2223.6041 0.40653229 0.67345509 0.57523742 -0.029095652 -2223.6041 0 1764900 -2223.6041 -2223.6041 -0.030883166 -0.27838068 -0.2155042 0.40123538 -2223.6041 0 1765000 -2223.6041 -2223.6041 0.049206046 0.063318995 0.049333765 0.034965377 -2223.6041 0 1765100 -2223.6041 -2223.6041 0.0047526867 0.0040066502 -0.0019752309 0.012226641 -2223.6041 0 1765200 -2223.6041 -2223.6041 -0.0018994083 -0.0022588852 -0.0012369724 -0.0022023674 -2223.6041 0 1765238 -2223.6041 -2223.6041 0.00088924521 0.00078088302 0.00174023 0.00014662258 -2223.6041 0 Loop time of 1.83539 on 1 procs for 947 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 = -2223.56788938 -2223.60414806 -2223.60414806 Force two-norm initial, final = 12.4959 2.1036e-06 Force max component initial, final = 10.3411 1.65012e-06 Final line search alpha, max atom move = 1 1.65012e-06 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3616 | 1.3616 | 1.3616 | 0.0 | 74.19 Neigh | 0.19608 | 0.19608 | 0.19608 | 0.0 | 10.68 Comm | 0.061087 | 0.061087 | 0.061087 | 0.0 | 3.33 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.05 Other | | 0.2154 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59982 ave 59982 max 59982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59982 Ave neighs/atom = 517.086 Neighbor list builds = 188 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765238 -2222.938 -2222.938 3675.6174 -2804.3702 4215.4069 9615.8154 -2222.938 0 1765300 -2222.965 -2222.965 -107.39152 -488.65348 430.15384 -263.67491 -2222.965 0 1765400 -2222.9654 -2222.9654 145.7537 46.951181 117.73754 272.57239 -2222.9654 0 1765500 -2222.9654 -2222.9654 57.939367 50.568923 85.881169 37.368009 -2222.9654 0 1765600 -2222.9654 -2222.9654 -1.6275024 -0.77646273 -1.8991825 -2.2068621 -2222.9654 0 1765700 -2222.9654 -2222.9654 -0.54035851 1.8343965 -1.8762388 -1.5792332 -2222.9654 0 1765800 -2222.9654 -2222.9654 -0.098900079 -0.59346 0.35135942 -0.054599655 -2222.9654 0 1765900 -2222.9654 -2222.9654 0.17528521 0.33219133 -0.041929176 0.23559348 -2222.9654 0 1766000 -2222.9654 -2222.9654 -0.0014307816 0.0044577781 -0.017702626 0.0089525029 -2222.9654 0 1766011 -2222.9654 -2222.9654 0.012142421 -0.026106386 -0.022206129 0.084739778 -2222.9654 0 Loop time of 2.00127 on 1 procs for 773 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 = -2222.93795169 -2222.96541737 -2222.96541737 Force two-norm initial, final = 10.7009 8.6836e-05 Force max component initial, final = 9.1187 8.03562e-05 Final line search alpha, max atom move = 1 8.03562e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3965 | 1.3965 | 1.3965 | 0.0 | 69.78 Neigh | 0.3691 | 0.3691 | 0.3691 | 0.0 | 18.44 Comm | 0.062104 | 0.062104 | 0.062104 | 0.0 | 3.10 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.05 Other | | 0.1724 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 233 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 : 1766011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766011 -2222.4631 -2222.4631 2752.4426 -1946.4048 2983.0694 7220.6631 -2222.4631 0 1766100 -2222.4788 -2222.4788 -9.3375481 -41.850293 66.392452 -52.554803 -2222.4788 0 1766200 -2222.4789 -2222.4789 -11.808256 -11.446954 -18.158378 -5.8194363 -2222.4789 0 1766300 -2222.479 -2222.479 -25.698013 -29.951687 -4.7488147 -42.393536 -2222.479 0 1766400 -2222.479 -2222.479 3.2628405 -6.247844 8.5280639 7.5083015 -2222.479 0 1766500 -2222.479 -2222.479 0.12411608 0.063312427 0.26354771 0.045488117 -2222.479 0 1766600 -2222.479 -2222.479 0.31168657 0.16691824 0.4621256 0.30601586 -2222.479 0 1766657 -2222.479 -2222.479 -0.093838017 -0.09169035 -0.023806741 -0.16601696 -2222.479 0 Loop time of 1.78969 on 1 procs for 646 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 = -2222.46307671 -2222.47895466 -2222.47895466 Force two-norm initial, final = 7.94343 0.000298688 Force max component initial, final = 6.84875 0.000157462 Final line search alpha, max atom move = 1 0.000157462 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2671 | 1.2671 | 1.2671 | 0.0 | 70.80 Neigh | 0.29181 | 0.29181 | 0.29181 | 0.0 | 16.31 Comm | 0.059659 | 0.059659 | 0.059659 | 0.0 | 3.33 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.04 Other | | 0.17 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59887 ave 59887 max 59887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59887 Ave neighs/atom = 516.267 Neighbor list builds = 184 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766657 -2222.1678 -2222.1678 1707.2363 -1220.461 1803.7933 4538.3766 -2222.1678 0 1766700 -2222.1738 -2222.1738 37.141494 -262.05024 106.33387 267.14086 -2222.1738 0 1766800 -2222.1742 -2222.1742 13.273994 22.873875 -13.629201 30.577307 -2222.1742 0 1766900 -2222.1742 -2222.1742 -12.910499 -21.168055 -21.375191 3.8117496 -2222.1742 0 1767000 -2222.1742 -2222.1742 8.6560088 13.894392 -8.4677333 20.541368 -2222.1742 0 1767100 -2222.1742 -2222.1742 -0.046857229 -0.060604675 0.06826831 -0.14823532 -2222.1742 0 1767192 -2222.1742 -2222.1742 0.090475087 0.080970353 0.072913532 0.11754138 -2222.1742 0 Loop time of 1.05942 on 1 procs for 535 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 = -2222.1677903 -2222.17422545 -2222.17422545 Force two-norm initial, final = 4.97052 0.000168614 Force max component initial, final = 4.30528 0.000111503 Final line search alpha, max atom move = 1 0.000111503 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74573 | 0.74573 | 0.74573 | 0.0 | 70.39 Neigh | 0.19366 | 0.19366 | 0.19366 | 0.0 | 18.28 Comm | 0.039317 | 0.039317 | 0.039317 | 0.0 | 3.71 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.05 Other | | 0.08004 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59867 ave 59867 max 59867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59867 Ave neighs/atom = 516.095 Neighbor list builds = 181 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767192 -2222.0633 -2222.0633 580.41842 -492.04245 616.45653 1616.8412 -2222.0633 0 1767200 -2222.064 -2222.064 169.96428 307.71245 -10.721525 212.90191 -2222.064 0 1767300 -2222.0643 -2222.0643 46.003309 105.21007 -44.654989 77.454842 -2222.0643 0 1767400 -2222.0643 -2222.0643 0.83685758 11.519417 9.662679 -18.671523 -2222.0643 0 1767500 -2222.0643 -2222.0643 -2.2978714 -3.4701381 -2.8888032 -0.53467294 -2222.0643 0 1767600 -2222.0643 -2222.0643 -0.74454254 -0.51256546 -0.58249544 -1.1385667 -2222.0643 0 1767700 -2222.0643 -2222.0643 -0.54008801 -0.49528117 -0.40411535 -0.72086753 -2222.0643 0 1767746 -2222.0643 -2222.0643 -0.43667543 -0.71060574 -0.34299424 -0.25642631 -2222.0643 0 Loop time of 2.35172 on 1 procs for 554 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.06325369 -2222.06428323 -2222.06428323 Force two-norm initial, final = 1.79371 0.00106035 Force max component initial, final = 1.53395 0.000674205 Final line search alpha, max atom move = 1 0.000674205 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6833 | 1.6833 | 1.6833 | 0.0 | 71.58 Neigh | 0.31564 | 0.31564 | 0.31564 | 0.0 | 13.42 Comm | 0.11489 | 0.11489 | 0.11489 | 0.0 | 4.89 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.03 Other | | 0.237 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59851 ave 59851 max 59851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59851 Ave neighs/atom = 515.957 Neighbor list builds = 158 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767746 -2222.152 -2222.152 -510.046 242.74499 -490.30486 -1282.5781 -2222.152 0 1767800 -2222.1526 -2222.1526 20.718748 50.522192 66.049528 -54.415474 -2222.1526 0 1767900 -2222.1527 -2222.1527 45.35932 59.074118 47.78439 29.219451 -2222.1527 0 1768000 -2222.1527 -2222.1527 1.0521349 -1.8119281 -0.62608117 5.5944141 -2222.1527 0 1768100 -2222.1527 -2222.1527 2.7393144 4.3790193 1.5023726 2.3365514 -2222.1527 0 1768200 -2222.1527 -2222.1527 -0.22859673 0.17959437 1.0068035 -1.872188 -2222.1527 0 1768300 -2222.1527 -2222.1527 -0.20016607 -0.36300575 0.24184459 -0.47933705 -2222.1527 0 1768400 -2222.1527 -2222.1527 0.17180678 -0.023180049 0.28859751 0.25000288 -2222.1527 0 1768500 -2222.1527 -2222.1527 0.00034311489 -0.0048891965 -0.0012145834 0.0071331246 -2222.1527 0 1768600 -2222.1527 -2222.1527 2.3898983e-08 6.517405e-08 6.9801456e-08 -6.3278557e-08 -2222.1527 0 1768601 -2222.1527 -2222.1527 -1.3885152e-06 -1.0055361e-06 -8.6634936e-07 -2.2936603e-06 -2222.1527 0 Loop time of 1.91319 on 1 procs for 855 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 = -2222.15199066 -2222.15267302 -2222.15267302 Force two-norm initial, final = 1.39286 2.51736e-09 Force max component initial, final = 1.21686 2.17615e-09 Final line search alpha, max atom move = 1 2.17615e-09 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3938 | 1.3938 | 1.3938 | 0.0 | 72.85 Neigh | 0.27773 | 0.27773 | 0.27773 | 0.0 | 14.52 Comm | 0.065908 | 0.065908 | 0.065908 | 0.0 | 3.44 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.05 Other | | 0.1746 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 130 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768601 -2222.4313 -2222.4313 -1508.6651 1053.0539 -1555.7372 -4023.3119 -2222.4313 0 1768700 -2222.4365 -2222.4365 12.219939 -4.9928401 -10.285188 51.937847 -2222.4365 0 1768800 -2222.4365 -2222.4365 19.1248 27.600598 13.619549 16.154254 -2222.4365 0 1768900 -2222.4365 -2222.4365 0.85745787 0.90357306 0.66955944 0.99924111 -2222.4365 0 1769000 -2222.4365 -2222.4365 -0.071146498 -0.053189201 -0.13298345 -0.027266847 -2222.4365 0 1769100 -2222.4365 -2222.4365 0.0054453326 0.056370033 -0.03993387 -0.00010016508 -2222.4365 0 1769121 -2222.4365 -2222.4365 0.00050446995 0.00051306191 0.0011465658 -0.00014621788 -2222.4365 0 Loop time of 0.976181 on 1 procs for 520 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 = -2222.43128743 -2222.43652577 -2222.43652577 Force two-norm initial, final = 4.38272 2.5629e-06 Force max component initial, final = 3.81706 1.08771e-06 Final line search alpha, max atom move = 1 1.08771e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67902 | 0.67902 | 0.67902 | 0.0 | 69.56 Neigh | 0.16533 | 0.16533 | 0.16533 | 0.0 | 16.94 Comm | 0.037802 | 0.037802 | 0.037802 | 0.0 | 3.87 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.06 Other | | 0.09334 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 Neighbor list builds = 160 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769121 -2222.891 -2222.891 -2435.0815 1821.3571 -2610.5311 -6516.0705 -2222.891 0 1769200 -2222.9045 -2222.9045 210.29101 197.12237 -17.387102 451.13777 -2222.9045 0 1769300 -2222.9048 -2222.9048 10.525279 3.6814162 -13.364661 41.259081 -2222.9048 0 1769400 -2222.9048 -2222.9048 0.9279916 1.1271037 0.66402322 0.99284791 -2222.9048 0 1769500 -2222.9048 -2222.9048 -6.803354 0.99756378 -12.938183 -8.4694428 -2222.9048 0 1769600 -2222.9048 -2222.9048 0.121387 0.79354235 -0.20448142 -0.22489994 -2222.9048 0 1769700 -2222.9048 -2222.9048 0.34197469 0.4730469 0.063577026 0.48930016 -2222.9048 0 1769723 -2222.9048 -2222.9048 0.10530592 0.041057952 0.14284068 0.13201914 -2222.9048 0 Loop time of 2.06457 on 1 procs for 602 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 = -2222.8910382 -2222.90480013 -2222.90480013 Force two-norm initial, final = 7.1511 0.000235199 Force max component initial, final = 6.18148 0.00013549 Final line search alpha, max atom move = 1 0.00013549 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5184 | 1.5184 | 1.5184 | 0.0 | 73.55 Neigh | 0.27243 | 0.27243 | 0.27243 | 0.0 | 13.20 Comm | 0.068245 | 0.068245 | 0.068245 | 0.0 | 3.31 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.03 Other | | 0.2047 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59783 ave 59783 max 59783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59783 Ave neighs/atom = 515.371 Neighbor list builds = 174 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769723 -2223.5072 -2223.5072 -3236.6544 2524.4235 -3645.6679 -8588.7187 -2223.5072 0 1769800 -2223.5308 -2223.5308 -299.79508 -163.55278 -236.07641 -499.75606 -2223.5308 0 1769900 -2223.5315 -2223.5315 -24.068206 -21.15066 64.598045 -115.652 -2223.5315 0 1770000 -2223.5315 -2223.5315 0.53393117 2.1753025 -0.20983199 -0.36367705 -2223.5315 0 1770100 -2223.5315 -2223.5315 -0.74567091 1.6723798 -3.8899967 -0.019395764 -2223.5315 0 1770200 -2223.5315 -2223.5315 -0.74459691 -0.65650314 -0.42069641 -1.1565912 -2223.5315 0 1770300 -2223.5315 -2223.5315 0.00044960657 0.019731577 -0.0033066751 -0.015076082 -2223.5315 0 1770400 -2223.5315 -2223.5315 -0.0031210836 0.022604643 0.00071576971 -0.032683663 -2223.5315 0 1770484 -2223.5315 -2223.5315 -3.7379271e-05 -3.8714301e-05 -3.6790455e-05 -3.6633055e-05 -2223.5315 0 Loop time of 2.99135 on 1 procs for 761 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.50722396 -2223.53151301 -2223.53151301 Force two-norm initial, final = 9.52415 8.19518e-08 Force max component initial, final = 8.14653 3.6711e-08 Final line search alpha, max atom move = 1 3.6711e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0271 | 2.0271 | 2.0271 | 0.0 | 67.77 Neigh | 0.478 | 0.478 | 0.478 | 0.0 | 15.98 Comm | 0.10899 | 0.10899 | 0.10899 | 0.0 | 3.64 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.03 Other | | 0.3761 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59791 ave 59791 max 59791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59791 Ave neighs/atom = 515.44 Neighbor list builds = 200 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770484 -2224.2344 -2224.2344 -3817.4874 3277.585 -4626.4702 -10103.577 -2224.2344 0 1770500 -2224.2628 -2224.2628 1013.099 1721.7515 -269.9008 1587.4462 -2224.2628 0 1770600 -2224.2677 -2224.2677 -22.626703 -8.4236304 -90.887926 31.431448 -2224.2677 0 1770700 -2224.2678 -2224.2678 -0.096823988 -1.5263253 1.732507 -0.49665362 -2224.2678 0 1770800 -2224.2678 -2224.2678 -4.3069232 3.1057387 -6.3578187 -9.6686895 -2224.2678 0 1770900 -2224.2678 -2224.2678 -0.15867523 -0.36196061 -0.55913524 0.44507016 -2224.2678 0 1771000 -2224.2678 -2224.2678 -0.1776189 0.55795534 0.21385131 -1.3046634 -2224.2678 0 1771100 -2224.2678 -2224.2678 0.033556823 -0.088819256 0.0063893808 0.18310035 -2224.2678 0 1771175 -2224.2678 -2224.2678 0.0029176149 0.068699892 -0.066637328 0.0066902802 -2224.2678 0 Loop time of 2.72196 on 1 procs for 691 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.23435067 -2224.26781716 -2224.26781716 Force two-norm initial, final = 11.3907 0.00010058 Force max component initial, final = 9.58157 6.51279e-05 Final line search alpha, max atom move = 1 6.51279e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8445 | 1.8445 | 1.8445 | 0.0 | 67.76 Neigh | 0.48652 | 0.48652 | 0.48652 | 0.0 | 17.87 Comm | 0.053463 | 0.053463 | 0.053463 | 0.0 | 1.96 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.03 Other | | 0.3365 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 206 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 : 1771175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771175 -2224.9919 -2224.9919 -3834.8288 4166.5872 -5527.4389 -10143.635 -2224.9919 0 1771200 -2225.0226 -2225.0226 156.16704 -737.57891 901.33894 304.74108 -2225.0226 0 1771300 -2225.0273 -2225.0273 38.099823 6.9458008 47.861726 59.491941 -2225.0273 0 1771400 -2225.0274 -2225.0274 4.7792165 5.4774046 12.352576 -3.4923316 -2225.0274 0 1771500 -2225.0274 -2225.0274 0.59245614 0.45089434 -0.81765779 2.1441319 -2225.0274 0 1771600 -2225.0274 -2225.0274 1.1443574 1.1191681 0.73829071 1.5756135 -2225.0274 0 1771700 -2225.0274 -2225.0274 -0.43838781 -0.57683825 -0.30294487 -0.4353803 -2225.0274 0 1771800 -2225.0274 -2225.0274 -0.01872986 -0.0051985969 -0.017234909 -0.033756075 -2225.0274 0 1771900 -2225.0274 -2225.0274 -9.2136772e-05 -4.5828184e-05 -0.00013193142 -9.8650716e-05 -2225.0274 0 1771983 -2225.0274 -2225.0274 -1.0133817e-07 -6.1137426e-08 -1.8755122e-07 -5.5325861e-08 -2225.0274 0 Loop time of 2.94719 on 1 procs for 808 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.99191522 -2225.02738947 -2225.02738947 Force two-norm initial, final = 12.0463 3.69392e-10 Force max component initial, final = 9.61744 1.77805e-10 Final line search alpha, max atom move = 1 1.77805e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1954 | 2.1954 | 2.1954 | 0.0 | 74.49 Neigh | 0.39663 | 0.39663 | 0.39663 | 0.0 | 13.46 Comm | 0.096134 | 0.096134 | 0.096134 | 0.0 | 3.26 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.017019 | 0.017019 | 0.017019 | 0.0 | 0.58 Other | | 0.2418 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 182 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771983 -2225.6492 -2225.6492 -3320.3912 5020.2485 -6247.5834 -8733.8389 -2225.6492 0 1772000 -2225.6726 -2225.6726 73.053718 -215.44624 -55.825609 490.433 -2225.6726 0 1772100 -2225.6758 -2225.6758 10.248365 18.829241 -50.387616 62.303471 -2225.6758 0 1772200 -2225.6759 -2225.6759 6.4273089 -18.05856 21.154891 16.185596 -2225.6759 0 1772300 -2225.6759 -2225.6759 0.9305089 0.51249208 2.190101 0.088933618 -2225.6759 0 1772400 -2225.6759 -2225.6759 0.34522664 2.151897 -3.6612493 2.5450322 -2225.6759 0 1772500 -2225.6759 -2225.6759 -0.18232202 -0.063073765 -0.42372743 -0.060164871 -2225.6759 0 1772565 -2225.6759 -2225.6759 -0.093222465 -0.20775152 -0.29096545 0.21904958 -2225.6759 0 Loop time of 2.31123 on 1 procs for 582 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 = -2225.64922049 -2225.67594307 -2225.67594307 Force two-norm initial, final = 11.5473 0.000456133 Force max component initial, final = 8.27895 0.00027581 Final line search alpha, max atom move = 1 0.00027581 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5743 | 1.5743 | 1.5743 | 0.0 | 68.11 Neigh | 0.50698 | 0.50698 | 0.50698 | 0.0 | 21.94 Comm | 0.062647 | 0.062647 | 0.062647 | 0.0 | 2.71 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.03 Other | | 0.1665 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 198 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772565 -2226.0187 -2226.0187 -1777.0642 6001.7719 -6593.4562 -4739.5083 -2226.0187 0 1772600 -2226.0277 -2226.0277 140.79869 -659.13469 527.81251 553.71824 -2226.0277 0 1772700 -2226.0285 -2226.0285 6.7468923 22.533632 -0.95253631 -1.3404184 -2226.0285 0 1772800 -2226.0286 -2226.0286 8.0773039 3.5630106 17.055178 3.6137225 -2226.0286 0 1772900 -2226.0286 -2226.0286 -2.8004313 -8.3446552 1.8103287 -1.8669674 -2226.0286 0 1773000 -2226.0286 -2226.0286 -0.39787615 -0.55481443 -0.19274465 -0.44606938 -2226.0286 0 1773100 -2226.0286 -2226.0286 -0.06365451 -0.13029033 0.17587106 -0.23654426 -2226.0286 0 1773200 -2226.0286 -2226.0286 -0.0053845712 -0.015515912 0.013109868 -0.01374767 -2226.0286 0 1773262 -2226.0286 -2226.0286 -0.020897677 -0.030566636 0.016615666 -0.048742063 -2226.0286 0 Loop time of 2.62387 on 1 procs for 697 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 = -2226.01871281 -2226.02855935 -2226.02855935 Force two-norm initial, final = 9.69158 5.76704e-05 Force max component initial, final = 6.24889 4.61963e-05 Final line search alpha, max atom move = 1 4.61963e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8238 | 1.8238 | 1.8238 | 0.0 | 69.51 Neigh | 0.48761 | 0.48761 | 0.48761 | 0.0 | 18.58 Comm | 0.086915 | 0.086915 | 0.086915 | 0.0 | 3.31 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.03 Other | | 0.2246 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59814 ave 59814 max 59814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59814 Ave neighs/atom = 515.638 Neighbor list builds = 196 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773262 -2225.8892 -2225.8892 722.65401 6687.6853 -6437.5979 1917.8746 -2225.8892 0 1773300 -2225.8933 -2225.8933 39.600005 62.197569 79.334797 -22.732352 -2225.8933 0 1773400 -2225.8936 -2225.8936 85.368684 49.673435 107.45184 98.980772 -2225.8936 0 1773500 -2225.8936 -2225.8936 -67.466025 -8.529508 -111.59881 -82.269755 -2225.8936 0 1773600 -2225.8936 -2225.8936 -1.0028112 -0.71100019 -1.0710324 -1.2264012 -2225.8936 0 1773700 -2225.8936 -2225.8936 0.82943549 0.9249447 0.58298991 0.98037185 -2225.8936 0 1773790 -2225.8936 -2225.8936 0.24168351 0.24832641 0.098370269 0.37835386 -2225.8936 0 Loop time of 1.96612 on 1 procs for 528 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 = -2225.88917506 -2225.89362528 -2225.89362528 Force two-norm initial, final = 9.02928 0.000458724 Force max component initial, final = 6.33759 0.000358542 Final line search alpha, max atom move = 1 0.000358542 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3073 | 1.3073 | 1.3073 | 0.0 | 66.49 Neigh | 0.40197 | 0.40197 | 0.40197 | 0.0 | 20.44 Comm | 0.059457 | 0.059457 | 0.059457 | 0.0 | 3.02 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.016266 | 0.016266 | 0.016266 | 0.0 | 0.83 Other | | 0.181 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 182 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773790 -2225.1189 -2225.1189 3997.8573 6894.5451 -5684.468 10783.495 -2225.1189 0 1773800 -2225.1495 -2225.1495 1831.3227 6321.7571 -777.2928 -50.496238 -2225.1495 0 1773900 -2225.1576 -2225.1576 85.033199 97.705227 97.472015 59.922354 -2225.1576 0 1774000 -2225.1578 -2225.1578 -13.912584 -75.217353 -51.657196 85.136795 -2225.1578 0 1774100 -2225.1578 -2225.1578 23.518896 21.409453 26.880567 22.266667 -2225.1578 0 1774200 -2225.1578 -2225.1578 -0.84091266 -1.9480575 1.4589794 -2.0336599 -2225.1578 0 1774300 -2225.1578 -2225.1578 -10.579547 -17.273333 -9.9983369 -4.4669694 -2225.1578 0 1774400 -2225.1578 -2225.1578 -0.10964853 0.15413694 -0.34969319 -0.13338932 -2225.1578 0 1774500 -2225.1578 -2225.1578 0.063829594 0.056104279 0.043572139 0.091812363 -2225.1578 0 1774600 -2225.1578 -2225.1578 -0.00011563402 0.0017194471 0.0030239803 -0.0050903294 -2225.1578 0 1774700 -2225.1578 -2225.1578 1.3637281e-06 -7.0340942e-06 -1.0566288e-05 2.1691567e-05 -2225.1578 0 1774757 -2225.1578 -2225.1578 -1.0217131e-05 -1.9709973e-05 -2.9870657e-05 1.8929236e-05 -2225.1578 0 Loop time of 3.28569 on 1 procs for 967 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 = -2225.11892779 -2225.1578026 -2225.1578026 Force two-norm initial, final = 13.7094 4.48246e-08 Force max component initial, final = 10.2194 2.83208e-08 Final line search alpha, max atom move = 1 2.83208e-08 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3787 | 2.3787 | 2.3787 | 0.0 | 72.40 Neigh | 0.41972 | 0.41972 | 0.41972 | 0.0 | 12.77 Comm | 0.13286 | 0.13286 | 0.13286 | 0.0 | 4.04 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.03 Other | | 0.3531 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 204 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774757 -2223.7402 -2223.7402 7366.7754 6400.7569 -4471.708 20171.277 -2223.7402 0 1774800 -2223.8518 -2223.8518 271.07954 1228.0271 -1630.6158 1215.8273 -2223.8518 0 1774900 -2223.8586 -2223.8586 134.52402 53.940393 293.28194 56.34973 -2223.8586 0 1775000 -2223.8587 -2223.8587 2.4752536 -3.508464 6.4731953 4.4610294 -2223.8587 0 1775100 -2223.8587 -2223.8587 1.1450483 2.3832791 1.4460072 -0.3941414 -2223.8587 0 1775200 -2223.8587 -2223.8587 -0.064452398 1.8683007 -1.601213 -0.46044491 -2223.8587 0 1775300 -2223.8587 -2223.8587 0.014797125 0.037276883 0.036285958 -0.029171465 -2223.8587 0 1775350 -2223.8587 -2223.8587 -0.014170155 -0.046267038 0.024142981 -0.020386408 -2223.8587 0 Loop time of 1.33651 on 1 procs for 593 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 = -2223.74022237 -2223.85869507 -2223.85869507 Force two-norm initial, final = 21.4229 6.04504e-05 Force max component initial, final = 19.1199 4.38691e-05 Final line search alpha, max atom move = 1 4.38691e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93469 | 0.93469 | 0.93469 | 0.0 | 69.94 Neigh | 0.25028 | 0.25028 | 0.25028 | 0.0 | 18.73 Comm | 0.048833 | 0.048833 | 0.048833 | 0.0 | 3.65 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.05 Other | | 0.1019 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 Neighbor list builds = 223 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 : 1775350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775350 -2221.9597 -2221.9597 9826.0589 5100.7202 -3196.101 27573.557 -2221.9597 0 1775400 -2222.1575 -2222.1575 -1551.6908 -2884.8221 905.89419 -2676.1443 -2222.1575 0 1775500 -2222.1663 -2222.1663 15.807545 16.34536 12.249061 18.828214 -2222.1663 0 1775600 -2222.1665 -2222.1665 90.696783 45.184226 155.95558 70.950546 -2222.1665 0 1775700 -2222.1665 -2222.1665 -6.180451 28.498431 -35.041149 -11.998636 -2222.1665 0 1775800 -2222.1665 -2222.1665 10.488447 1.6581654 4.4002931 25.406882 -2222.1665 0 1775900 -2222.1665 -2222.1665 0.50168351 5.7463718 -3.4468202 -0.79450109 -2222.1665 0 1776000 -2222.1665 -2222.1665 0.049438703 0.074149876 0.14343987 -0.069273633 -2222.1665 0 1776100 -2222.1665 -2222.1665 1.4853519e-05 -4.7487217e-06 -9.3573744e-05 0.00014288302 -2222.1665 0 1776200 -2222.1665 -2222.1665 3.303005e-06 1.0243479e-05 -5.5411883e-06 5.2067248e-06 -2222.1665 0 1776300 -2222.1665 -2222.1665 2.1808804e-07 -1.0178117e-06 -4.9760769e-07 2.1696835e-06 -2222.1665 0 1776315 -2222.1665 -2222.1665 -7.6739018e-09 9.9925936e-08 -1.794524e-07 5.6504757e-08 -2222.1665 0 Loop time of 3.10699 on 1 procs for 965 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 = -2221.95971675 -2222.16648618 -2222.16648618 Force two-norm initial, final = 28.0435 2.29216e-10 Force max component initial, final = 26.1462 1.70264e-10 Final line search alpha, max atom move = 1 1.70264e-10 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1804 | 2.1804 | 2.1804 | 0.0 | 70.18 Neigh | 0.44348 | 0.44348 | 0.44348 | 0.0 | 14.27 Comm | 0.1565 | 0.1565 | 0.1565 | 0.0 | 5.04 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.01 Modify | 0.0012493 | 0.0012493 | 0.0012493 | 0.0 | 0.04 Other | | 0.3251 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 262 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776315 -2220.0301 -2220.0301 11214.027 3575.2921 -2038.8505 32105.638 -2220.0301 0 1776400 -2220.2923 -2220.2923 121.03282 -156.96322 150.78953 369.27214 -2220.2923 0 1776500 -2220.2948 -2220.2948 -11.178684 -17.504269 -13.006468 -3.0253148 -2220.2948 0 1776600 -2220.2948 -2220.2948 -3.6756877 -6.8628669 -4.2250375 0.060841286 -2220.2948 0 1776700 -2220.2949 -2220.2949 -7.2768991 -11.811426 -0.57918146 -9.4400904 -2220.2949 0 1776800 -2220.2949 -2220.2949 1.232837 2.0407153 -0.058579901 1.7163758 -2220.2949 0 1776900 -2220.2949 -2220.2949 2.3022667 0.63918024 4.1869927 2.0806271 -2220.2949 0 1777000 -2220.2949 -2220.2949 0.38719253 0.4339343 0.67701272 0.050630562 -2220.2949 0 1777100 -2220.2949 -2220.2949 -0.11509719 0.73884541 -0.26021617 -0.82392082 -2220.2949 0 1777200 -2220.2949 -2220.2949 -0.24857944 -0.11770458 -0.32845539 -0.29957836 -2220.2949 0 1777300 -2220.2949 -2220.2949 -0.095668622 -0.05311774 -0.10186056 -0.13202757 -2220.2949 0 1777400 -2220.2949 -2220.2949 0.0010324011 -0.00034532764 0.00046288734 0.0029796435 -2220.2949 0 1777500 -2220.2949 -2220.2949 1.5400761e-05 0.00018600226 -0.00018049025 4.0690267e-05 -2220.2949 0 1777600 -2220.2949 -2220.2949 1.2780807e-07 5.3392756e-07 4.6371082e-07 -6.1421417e-07 -2220.2949 0 1777602 -2220.2949 -2220.2949 4.6179684e-06 2.2241303e-06 6.840982e-06 4.7887928e-06 -2220.2949 0 Loop time of 3.32481 on 1 procs for 1287 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 = -2220.03013002 -2220.29486656 -2220.29486656 Force two-norm initial, final = 32.1615 8.31107e-09 Force max component initial, final = 30.4592 6.49415e-09 Final line search alpha, max atom move = 1 6.49415e-09 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3071 | 2.3071 | 2.3071 | 0.0 | 69.39 Neigh | 0.566 | 0.566 | 0.566 | 0.0 | 17.02 Comm | 0.13869 | 0.13869 | 0.13869 | 0.0 | 4.17 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.01 Modify | 0.0014362 | 0.0014362 | 0.0014362 | 0.0 | 0.04 Other | | 0.3113 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59755 ave 59755 max 59755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59755 Ave neighs/atom = 515.129 Neighbor list builds = 209 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777602 -2218.1437 -2218.1437 11333.261 1945.2848 -1213.9864 33268.485 -2218.1437 0 1777700 -2218.4191 -2218.4191 -1679.3732 -276.70407 -1823.5135 -2937.9021 -2218.4191 0 1777800 -2218.42 -2218.42 -49.734167 -85.527005 -6.8340558 -56.841439 -2218.42 0 1777900 -2218.4201 -2218.4201 -8.611304 -7.6150193 -15.51621 -2.7026824 -2218.4201 0 1778000 -2218.4201 -2218.4201 -21.404104 -36.460014 -19.076774 -8.6755246 -2218.4201 0 1778100 -2218.4201 -2218.4201 -16.193073 -8.5528663 -24.592115 -15.434237 -2218.4201 0 1778200 -2218.4201 -2218.4201 0.23435355 0.63007843 0.13376536 -0.060783142 -2218.4201 0 1778288 -2218.4201 -2218.4201 0.02643672 -0.035797063 -0.059017312 0.17412454 -2218.4201 0 Loop time of 2.28573 on 1 procs for 686 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 = -2218.14372813 -2218.42009309 -2218.42009309 Force two-norm initial, final = 33.1306 0.000261556 Force max component initial, final = 31.5815 0.000165281 Final line search alpha, max atom move = 1 0.000165281 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5107 | 1.5107 | 1.5107 | 0.0 | 66.09 Neigh | 0.56439 | 0.56439 | 0.56439 | 0.0 | 24.69 Comm | 0.064542 | 0.064542 | 0.064542 | 0.0 | 2.82 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.04 Other | | 0.145 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7919 ave 7919 max 7919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 308 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778288 -2216.401 -2216.401 10785.434 701.90509 -638.6005 32292.996 -2216.401 0 1778300 -2216.6087 -2216.6087 2369.5991 3839.1651 1290.0932 1979.539 -2216.6087 0 1778400 -2216.6555 -2216.6555 -54.376039 -95.070262 -31.43336 -36.624496 -2216.6555 0 1778500 -2216.6563 -2216.6563 -11.584868 5.3375839 -42.941216 2.8490288 -2216.6563 0 1778600 -2216.6563 -2216.6563 -13.395157 -2.833952 -17.898181 -19.45334 -2216.6563 0 1778700 -2216.6563 -2216.6563 -6.0119421 -3.7970882 -6.0102976 -8.2284406 -2216.6563 0 1778800 -2216.6563 -2216.6563 -0.41640383 1.8160749 -2.3176124 -0.747674 -2216.6563 0 1778900 -2216.6563 -2216.6563 0.51687296 1.2228481 0.88725342 -0.55948267 -2216.6563 0 1779000 -2216.6563 -2216.6563 -0.18864078 -0.28845122 -0.70807523 0.43060411 -2216.6563 0 1779040 -2216.6563 -2216.6563 -0.08255448 -0.2596967 0.15278683 -0.14075357 -2216.6563 0 Loop time of 2.33307 on 1 procs for 752 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 = -2216.400965 -2216.65630235 -2216.65630235 Force two-norm initial, final = 32.0735 0.000423869 Force max component initial, final = 30.6749 0.000246868 Final line search alpha, max atom move = 1 0.000246868 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7598 | 1.7598 | 1.7598 | 0.0 | 75.43 Neigh | 0.35712 | 0.35712 | 0.35712 | 0.0 | 15.31 Comm | 0.068536 | 0.068536 | 0.068536 | 0.0 | 2.94 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.04 Other | | 0.1465 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59760 ave 59760 max 59760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59760 Ave neighs/atom = 515.172 Neighbor list builds = 247 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779040 -2214.8464 -2214.8464 9799.8932 -171.58122 -302.82266 29874.084 -2214.8464 0 1779100 -2215.0576 -2215.0576 -1082.1277 -1145.3455 -592.90396 -1508.1335 -2215.0576 0 1779200 -2215.0634 -2215.0634 47.124478 121.09324 -8.5608225 28.84102 -2215.0634 0 1779300 -2215.0636 -2215.0636 -38.325368 -206.7915 89.672828 2.1425698 -2215.0636 0 1779400 -2215.0636 -2215.0636 -1.4135573 7.459303 -11.941671 0.24169619 -2215.0636 0 1779500 -2215.0636 -2215.0636 0.08893847 0.34688743 3.3097273 -3.3897994 -2215.0636 0 1779600 -2215.0636 -2215.0636 -0.19931653 -1.6554685 -2.8544335 3.9119524 -2215.0636 0 1779700 -2215.0636 -2215.0636 0.21062339 0.11488567 0.10328882 0.4136957 -2215.0636 0 1779791 -2215.0636 -2215.0636 0.040565501 0.11225333 0.062402235 -0.052959058 -2215.0636 0 Loop time of 1.6745 on 1 procs for 751 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.84643295 -2215.06362332 -2215.06362332 Force two-norm initial, final = 29.6394 0.000132878 Force max component initial, final = 28.3951 0.00010677 Final line search alpha, max atom move = 1 0.00010677 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2279 | 1.2279 | 1.2279 | 0.0 | 73.33 Neigh | 0.27209 | 0.27209 | 0.27209 | 0.0 | 16.25 Comm | 0.055636 | 0.055636 | 0.055636 | 0.0 | 3.32 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.05 Other | | 0.118 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59768 ave 59768 max 59768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59768 Ave neighs/atom = 515.241 Neighbor list builds = 241 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779791 -2213.4946 -2213.4946 8663.2114 -654.14268 -102.88343 26746.66 -2213.4946 0 1779800 -2213.6311 -2213.6311 -8918.2734 -10281.323 -15958.008 -515.48911 -2213.6311 0 1779900 -2213.6674 -2213.6674 -19.905801 -67.341942 569.28609 -561.66155 -2213.6674 0 1780000 -2213.6681 -2213.6681 -19.482515 8.4173538 -20.040711 -46.824186 -2213.6681 0 1780100 -2213.6681 -2213.6681 14.245454 41.198499 -19.530335 21.068198 -2213.6681 0 1780200 -2213.6682 -2213.6682 13.272764 26.296969 17.531281 -4.0099568 -2213.6682 0 1780300 -2213.6682 -2213.6682 0.039171028 -1.6553526 0.10645561 1.6664101 -2213.6682 0 1780400 -2213.6682 -2213.6682 -0.02001795 0.060522378 -0.031786486 -0.08878974 -2213.6682 0 1780500 -2213.6682 -2213.6682 -0.0018977337 -0.057023545 0.044504125 0.0068262193 -2213.6682 0 1780600 -2213.6682 -2213.6682 -0.0016225898 0.00045862868 -0.0014970948 -0.0038293032 -2213.6682 0 1780700 -2213.6682 -2213.6682 1.0493527e-09 -2.3404286e-07 -6.3413573e-07 8.7132665e-07 -2213.6682 0 1780789 -2213.6682 -2213.6682 1.8612861e-08 3.3702487e-08 2.9603723e-08 -7.467628e-09 -2213.6682 0 Loop time of 1.89988 on 1 procs for 998 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 = -2213.4946199 -2213.66815665 -2213.66815665 Force two-norm initial, final = 26.522 6.08616e-11 Force max component initial, final = 25.4378 3.20734e-11 Final line search alpha, max atom move = 1 3.20734e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3637 | 1.3637 | 1.3637 | 0.0 | 71.78 Neigh | 0.31211 | 0.31211 | 0.31211 | 0.0 | 16.43 Comm | 0.071523 | 0.071523 | 0.071523 | 0.0 | 3.76 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.06 Other | | 0.1512 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59764 ave 59764 max 59764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59764 Ave neighs/atom = 515.207 Neighbor list builds = 306 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780789 -2212.3416 -2212.3416 7428.8761 -1011.341 -11.570924 23309.54 -2212.3416 0 1780800 -2212.4481 -2212.4481 -953.98147 -507.17123 -1206.6272 -1148.146 -2212.4481 0 1780900 -2212.4734 -2212.4734 75.002703 98.747718 49.387915 76.872475 -2212.4734 0 1781000 -2212.4737 -2212.4737 -5.5628158 -23.934499 14.504336 -7.2582853 -2212.4737 0 1781100 -2212.4737 -2212.4737 4.8450188 17.691284 -3.0881304 -0.068097126 -2212.4737 0 1781200 -2212.4737 -2212.4737 -4.3234812 -2.7347144 -8.0769278 -2.1588015 -2212.4737 0 1781300 -2212.4737 -2212.4737 0.80864676 0.2531343 1.9885994 0.18420663 -2212.4737 0 1781400 -2212.4737 -2212.4737 -0.77529215 -0.031017525 -0.81252195 -1.482337 -2212.4737 0 1781500 -2212.4737 -2212.4737 -0.32985662 -0.33520045 -0.14834218 -0.50602722 -2212.4737 0 1781600 -2212.4737 -2212.4737 -0.23630968 -0.30752503 -0.2575065 -0.14389752 -2212.4737 0 1781700 -2212.4737 -2212.4737 -0.013899229 -0.013189879 -0.0047083848 -0.023799424 -2212.4737 0 1781731 -2212.4737 -2212.4737 0.039656819 0.020366282 0.051439823 0.047164352 -2212.4737 0 Loop time of 2.25527 on 1 procs for 942 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 = -2212.34163038 -2212.47370851 -2212.47370851 Force two-norm initial, final = 23.1095 6.99891e-05 Force max component initial, final = 22.1811 4.89712e-05 Final line search alpha, max atom move = 1 4.89712e-05 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7203 | 1.7203 | 1.7203 | 0.0 | 76.28 Neigh | 0.2511 | 0.2511 | 0.2511 | 0.0 | 11.13 Comm | 0.089161 | 0.089161 | 0.089161 | 0.0 | 3.95 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.010298 | 0.010298 | 0.010298 | 0.0 | 0.46 Other | | 0.1841 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 Neighbor list builds = 218 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781731 -2211.3791 -2211.3791 6165.9793 -1173.6873 65.592418 19606.033 -2211.3791 0 1781800 -2211.4713 -2211.4713 187.56023 359.09841 224.16412 -20.581833 -2211.4713 0 1781900 -2211.474 -2211.474 -78.947982 -96.975583 -54.036333 -85.832032 -2211.474 0 1782000 -2211.4741 -2211.4741 16.843786 18.996749 25.249888 6.2847224 -2211.4741 0 1782100 -2211.4741 -2211.4741 2.372684 -1.1991487 -1.5694978 9.8866983 -2211.4741 0 1782200 -2211.4741 -2211.4741 -1.4517522 -0.56639859 -3.0687065 -0.72015149 -2211.4741 0 1782225 -2211.4741 -2211.4741 0.12387636 0.030323389 0.31688015 0.024425536 -2211.4741 0 Loop time of 1.00167 on 1 procs for 494 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 = -2211.37914481 -2211.47405569 -2211.47405569 Force two-norm initial, final = 19.4515 0.000407189 Force max component initial, final = 18.6662 0.000301804 Final line search alpha, max atom move = 1 0.000301804 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67179 | 0.67179 | 0.67179 | 0.0 | 67.07 Neigh | 0.21285 | 0.21285 | 0.21285 | 0.0 | 21.25 Comm | 0.039671 | 0.039671 | 0.039671 | 0.0 | 3.96 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.05 Other | | 0.0767 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59732 ave 59732 max 59732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59732 Ave neighs/atom = 514.931 Neighbor list builds = 202 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782225 -2210.5952 -2210.5952 4967.6733 -1193.3042 44.956988 16051.367 -2210.5952 0 1782300 -2210.6586 -2210.6586 -67.225207 40.463125 -488.83283 246.69409 -2210.6586 0 1782400 -2210.6596 -2210.6596 -76.181828 31.067914 -75.105195 -184.5082 -2210.6596 0 1782500 -2210.6597 -2210.6597 -30.764525 -32.140486 -50.343614 -9.8094741 -2210.6597 0 1782600 -2210.6597 -2210.6597 -1.8705035 -3.6119378 -0.43432897 -1.5652436 -2210.6597 0 1782700 -2210.6597 -2210.6597 0.85837244 1.0896393 1.129885 0.35559299 -2210.6597 0 1782800 -2210.6597 -2210.6597 -0.070947401 -0.12357226 -0.79524725 0.70597731 -2210.6597 0 1782900 -2210.6597 -2210.6597 0.0023407648 0.024227789 -0.013999404 -0.0032060907 -2210.6597 0 1783000 -2210.6597 -2210.6597 -7.5399336e-07 6.4241131e-07 -1.8599092e-06 -1.0444822e-06 -2210.6597 0 1783057 -2210.6597 -2210.6597 5.7854059e-08 -2.0387062e-08 5.0402904e-08 1.4354633e-07 -2210.6597 0 Loop time of 1.67894 on 1 procs for 832 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 = -2210.59521386 -2210.65966233 -2210.65966233 Force two-norm initial, final = 15.9348 1.66e-10 Force max component initial, final = 15.2884 1.36724e-10 Final line search alpha, max atom move = 1 1.36724e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2162 | 1.2162 | 1.2162 | 0.0 | 72.44 Neigh | 0.27551 | 0.27551 | 0.27551 | 0.0 | 16.41 Comm | 0.056665 | 0.056665 | 0.056665 | 0.0 | 3.38 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.06 Other | | 0.1295 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59651 ave 59651 max 59651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59651 Ave neighs/atom = 514.233 Neighbor list builds = 206 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783057 -2209.9797 -2209.9797 3880.2425 -1046.1661 59.223093 12627.67 -2209.9797 0 1783100 -2210.0183 -2210.0183 370.2512 404.18995 511.48609 195.07757 -2210.0183 0 1783200 -2210.0201 -2210.0201 13.24325 1.0956118 8.6467096 29.987429 -2210.0201 0 1783300 -2210.0202 -2210.0202 -3.2556823 -4.3972866 -1.8933886 -3.4763717 -2210.0202 0 1783400 -2210.0202 -2210.0202 13.431922 -2.5604972 31.578892 11.27737 -2210.0202 0 1783500 -2210.0202 -2210.0202 1.6931925 0.32911553 -1.9644705 6.7149325 -2210.0202 0 1783600 -2210.0202 -2210.0202 0.017468056 0.017271224 0.031710846 0.0034220973 -2210.0202 0 1783700 -2210.0202 -2210.0202 0.022087607 -0.00024431223 0.023159561 0.043347571 -2210.0202 0 1783800 -2210.0202 -2210.0202 -0.00095446388 -0.0023498446 0.00033852288 -0.0008520699 -2210.0202 0 1783884 -2210.0202 -2210.0202 1.6458394e-07 1.8459142e-06 7.372654e-07 -2.0894278e-06 -2210.0202 0 Loop time of 1.91449 on 1 procs for 827 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 = -2209.97967147 -2210.0201653 -2210.0201653 Force two-norm initial, final = 12.5413 3.84197e-09 Force max component initial, final = 12.0317 1.99083e-09 Final line search alpha, max atom move = 1 1.99083e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4334 | 1.4334 | 1.4334 | 0.0 | 74.87 Neigh | 0.21107 | 0.21107 | 0.21107 | 0.0 | 11.02 Comm | 0.0677 | 0.0677 | 0.0677 | 0.0 | 3.54 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.05 Other | | 0.2012 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 176 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783884 -2209.5241 -2209.5241 2825.3056 -830.44635 33.915796 9272.4474 -2209.5241 0 1783900 -2209.5433 -2209.5433 1503.6 2738.7404 934.93847 837.12113 -2209.5433 0 1784000 -2209.5463 -2209.5463 -12.190967 125.51169 -129.03745 -33.047149 -2209.5463 0 1784100 -2209.5466 -2209.5466 -6.3776446 -46.211994 20.173266 6.905794 -2209.5466 0 1784200 -2209.5466 -2209.5466 -2.5903018 -1.9834513 -1.5754094 -4.2120447 -2209.5466 0 1784300 -2209.5466 -2209.5466 1.9010016 2.0023589 2.0287309 1.6719149 -2209.5466 0 1784400 -2209.5466 -2209.5466 -0.0099013438 0.021034225 0.12179839 -0.17253664 -2209.5466 0 1784500 -2209.5466 -2209.5466 0.021531125 0.042553173 -0.022101166 0.044141368 -2209.5466 0 1784600 -2209.5466 -2209.5466 0.0020568615 0.0024120382 0.0017220173 0.002036529 -2209.5466 0 1784700 -2209.5466 -2209.5466 -3.9183044e-08 -2.3713212e-07 8.3031681e-08 3.6551305e-08 -2209.5466 0 1784729 -2209.5466 -2209.5466 3.7404169e-08 1.8863941e-08 4.5134971e-08 4.8213594e-08 -2209.5466 0 Loop time of 2.24222 on 1 procs for 845 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 = -2209.52409234 -2209.54656241 -2209.54656241 Force two-norm initial, final = 9.21767 1.23516e-10 Force max component initial, final = 8.83736 4.59515e-11 Final line search alpha, max atom move = 1 4.59515e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6113 | 1.6113 | 1.6113 | 0.0 | 71.86 Neigh | 0.32981 | 0.32981 | 0.32981 | 0.0 | 14.71 Comm | 0.14375 | 0.14375 | 0.14375 | 0.0 | 6.41 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.04 Other | | 0.1562 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59625 ave 59625 max 59625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59625 Ave neighs/atom = 514.009 Neighbor list builds = 206 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784729 -2209.2218 -2209.2218 1928.0937 -488.84773 75.128485 6198.0002 -2209.2218 0 1784800 -2209.2316 -2209.2316 -95.173798 121.04885 -419.46583 12.895584 -2209.2316 0 1784900 -2209.2319 -2209.2319 0.68985179 40.543697 -32.987603 -5.4865379 -2209.2319 0 1785000 -2209.232 -2209.232 -3.1510877 4.6609035 -5.9170472 -8.1971195 -2209.232 0 1785100 -2209.232 -2209.232 -0.18020148 -0.21437282 -0.39440028 0.068168645 -2209.232 0 1785200 -2209.232 -2209.232 0.043053095 0.078719568 0.010721868 0.039717851 -2209.232 0 1785300 -2209.232 -2209.232 0.0020366511 -0.0054046931 -0.0056883714 0.017203018 -2209.232 0 1785400 -2209.232 -2209.232 -0.0010912176 0.0010119383 0.0044442808 -0.0087298718 -2209.232 0 1785492 -2209.232 -2209.232 -1.3223376e-05 -1.4078398e-05 -1.3738179e-05 -1.185355e-05 -2209.232 0 Loop time of 1.83812 on 1 procs for 763 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 = -2209.22177643 -2209.23195361 -2209.23195361 Force two-norm initial, final = 6.15425 2.2383e-08 Force max component initial, final = 5.90843 1.34228e-08 Final line search alpha, max atom move = 1 1.34228e-08 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3502 | 1.3502 | 1.3502 | 0.0 | 73.46 Neigh | 0.24485 | 0.24485 | 0.24485 | 0.0 | 13.32 Comm | 0.065727 | 0.065727 | 0.065727 | 0.0 | 3.58 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.05 Other | | 0.1762 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59632 ave 59632 max 59632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59632 Ave neighs/atom = 514.069 Neighbor list builds = 169 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785492 -2209.0685 -2209.0685 904.68866 -292.45546 -48.770641 3055.2921 -2209.0685 0 1785500 -2209.0704 -2209.0704 -705.83671 -951.77586 -1629.1081 463.37384 -2209.0704 0 1785600 -2209.0712 -2209.0712 4.4609804 -14.920651 53.518145 -25.214553 -2209.0712 0 1785700 -2209.0712 -2209.0712 -0.97805487 -1.4086866 -3.1526789 1.627201 -2209.0712 0 1785800 -2209.0712 -2209.0712 -2.4126931 -0.22902531 -0.25661605 -6.752438 -2209.0712 0 1785900 -2209.0712 -2209.0712 -0.38898935 -0.43698875 -0.24215085 -0.48782844 -2209.0712 0 1786000 -2209.0712 -2209.0712 -0.031030214 -0.015787539 -0.0059269196 -0.071376183 -2209.0712 0 1786046 -2209.0712 -2209.0712 -0.013487682 -0.041142997 0.026578199 -0.025898249 -2209.0712 0 Loop time of 1.38405 on 1 procs for 554 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 = -2209.06852517 -2209.07124745 -2209.07124745 Force two-norm initial, final = 3.04877 6.32458e-05 Force max component initial, final = 2.91298 3.92296e-05 Final line search alpha, max atom move = 1 3.92296e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0029 | 1.0029 | 1.0029 | 0.0 | 72.46 Neigh | 0.20844 | 0.20844 | 0.20844 | 0.0 | 15.06 Comm | 0.054411 | 0.054411 | 0.054411 | 0.0 | 3.93 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.05 Other | | 0.1175 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 150 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786046 -2209.0613 -2209.0613 77.376834 57.106799 -29.434531 204.45823 -2209.0613 0 1786100 -2209.0614 -2209.0614 -69.994149 -98.002804 -10.387612 -101.59203 -2209.0614 0 1786200 -2209.0615 -2209.0615 -0.33139724 -4.9311869 8.9955337 -5.0585385 -2209.0615 0 1786300 -2209.0615 -2209.0615 -1.3983367 -3.1797967 -3.3836932 2.3684798 -2209.0615 0 1786400 -2209.0615 -2209.0615 -3.568584 -4.3115867 -1.3954342 -4.9987313 -2209.0615 0 1786500 -2209.0615 -2209.0615 -0.46473029 -2.8549744 0.51704662 0.9437369 -2209.0615 0 1786600 -2209.0615 -2209.0615 0.00076642614 0.004840314 -0.0001350913 -0.0024059443 -2209.0615 0 1786700 -2209.0615 -2209.0615 0.00015941485 -1.4325139e-05 -0.00059386477 0.0010864344 -2209.0615 0 1786758 -2209.0615 -2209.0615 -2.2501149e-05 -2.0694803e-05 -2.2694396e-05 -2.4114248e-05 -2209.0615 0 Loop time of 1.61165 on 1 procs for 712 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 = -2209.06126431 -2209.06145728 -2209.06145728 Force two-norm initial, final = 0.301715 2.0609e-07 Force max component initial, final = 0.194949 4.86531e-08 Final line search alpha, max atom move = 1 4.86531e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2605 | 1.2605 | 1.2605 | 0.0 | 78.21 Neigh | 0.15648 | 0.15648 | 0.15648 | 0.0 | 9.71 Comm | 0.047867 | 0.047867 | 0.047867 | 0.0 | 2.97 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.05 Other | | 0.1459 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786758 -2209.2001 -2209.2001 -829.63962 225.91594 -52.278527 -2662.5563 -2209.2001 0 1786800 -2209.2021 -2209.2021 -73.012762 -267.03023 -53.205192 101.19714 -2209.2021 0 1786900 -2209.2022 -2209.2022 -1.4072743 57.43958 -78.183342 16.521938 -2209.2022 0 1787000 -2209.2022 -2209.2022 2.2493466 2.2629634 1.818141 2.6669355 -2209.2022 0 1787100 -2209.2022 -2209.2022 -0.051771854 -0.35302974 1.2670818 -1.0693676 -2209.2022 0 1787163 -2209.2022 -2209.2022 -0.1588544 -0.21493023 -0.066122823 -0.19551015 -2209.2022 0 Loop time of 1.12727 on 1 procs for 405 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 = -2209.20006353 -2209.20220211 -2209.20220211 Force two-norm initial, final = 2.65247 0.00035494 Force max component initial, final = 2.53874 0.000204921 Final line search alpha, max atom move = 1 0.000204921 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77781 | 0.77781 | 0.77781 | 0.0 | 69.00 Neigh | 0.21733 | 0.21733 | 0.21733 | 0.0 | 19.28 Comm | 0.045028 | 0.045028 | 0.045028 | 0.0 | 3.99 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.04 Other | | 0.08652 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 130 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787163 -2209.4873 -2209.4873 -1713.301 437.39398 -103.54571 -5473.7514 -2209.4873 0 1787200 -2209.4952 -2209.4952 284.67495 -32.648861 367.40155 519.27218 -2209.4952 0 1787300 -2209.4959 -2209.4959 -33.933841 -10.60775 -2.7391979 -88.454576 -2209.4959 0 1787400 -2209.4959 -2209.4959 -2.7220507 4.3560518 -4.7295859 -7.7926181 -2209.4959 0 1787500 -2209.4959 -2209.4959 2.824081 0.002838546 1.1137764 7.3556281 -2209.4959 0 1787600 -2209.4959 -2209.4959 -0.34682575 -0.46214698 -0.34254767 -0.23578258 -2209.4959 0 1787657 -2209.4959 -2209.4959 0.32858872 0.4058307 0.33487574 0.24505972 -2209.4959 0 Loop time of 1.43142 on 1 procs for 494 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 = -2209.48731665 -2209.49591688 -2209.49591688 Force two-norm initial, final = 5.4369 0.000745388 Force max component initial, final = 5.21885 0.000386875 Final line search alpha, max atom move = 1 0.000386875 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0125 | 1.0125 | 1.0125 | 0.0 | 70.73 Neigh | 0.22238 | 0.22238 | 0.22238 | 0.0 | 15.54 Comm | 0.039545 | 0.039545 | 0.039545 | 0.0 | 2.76 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.04 Other | | 0.1563 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 Neighbor list builds = 154 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787657 -2209.9285 -2209.9285 -2536.01 657.4615 -59.680644 -8205.8107 -2209.9285 0 1787700 -2209.9468 -2209.9468 -459.14951 -313.73108 -961.63877 -102.07868 -2209.9468 0 1787800 -2209.948 -2209.948 -12.396589 107.02952 -88.863745 -55.355539 -2209.948 0 1787900 -2209.9481 -2209.9481 -5.2809279 -32.153583 -10.467639 26.778439 -2209.9481 0 1788000 -2209.9481 -2209.9481 5.9133791 12.30753 1.8499848 3.5826228 -2209.9481 0 1788100 -2209.9481 -2209.9481 1.8244529 2.8982817 2.0132344 0.56184269 -2209.9481 0 1788200 -2209.9481 -2209.9481 -2.3485814 -2.5355562 -0.36330689 -4.1468812 -2209.9481 0 1788282 -2209.9481 -2209.9481 0.031431749 0.068348154 0.03243047 -0.0064833768 -2209.9481 0 Loop time of 2.65111 on 1 procs for 625 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 = -2209.92852051 -2209.94807658 -2209.94807658 Force two-norm initial, final = 8.14814 0.000179315 Force max component initial, final = 7.8226 6.51418e-05 Final line search alpha, max atom move = 1 6.51418e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6829 | 1.6829 | 1.6829 | 0.0 | 63.48 Neigh | 0.58947 | 0.58947 | 0.58947 | 0.0 | 22.23 Comm | 0.091665 | 0.091665 | 0.091665 | 0.0 | 3.46 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.03 Other | | 0.2861 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 224 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788282 -2210.5296 -2210.5296 -3388.0175 831.95912 -62.288132 -10933.723 -2210.5296 0 1788300 -2210.5595 -2210.5595 285.96412 289.24017 527.06301 41.589177 -2210.5595 0 1788400 -2210.5647 -2210.5647 -90.315789 -102.91124 -11.769691 -156.26644 -2210.5647 0 1788500 -2210.5648 -2210.5648 -1.5481031 1.1242027 10.314644 -16.083156 -2210.5648 0 1788600 -2210.5648 -2210.5648 -4.5134871 -1.4908961 -14.925086 2.8755212 -2210.5648 0 1788700 -2210.5648 -2210.5648 0.23379126 0.85977521 0.39643531 -0.55483673 -2210.5648 0 1788800 -2210.5648 -2210.5648 -1.2855633 -1.0379602 0.37013428 -3.1888641 -2210.5648 0 1788900 -2210.5648 -2210.5648 0.2406835 0.16061427 -0.063989835 0.62542607 -2210.5648 0 1788998 -2210.5648 -2210.5648 0.0025725606 -0.023467801 0.0087549232 0.022430559 -2210.5648 0 Loop time of 2.68951 on 1 procs for 716 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.52964675 -2210.56482462 -2210.56482462 Force two-norm initial, final = 10.8524 5.48096e-05 Force max component initial, final = 10.421 2.23605e-05 Final line search alpha, max atom move = 1 2.23605e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.946 | 1.946 | 1.946 | 0.0 | 72.36 Neigh | 0.38875 | 0.38875 | 0.38875 | 0.0 | 14.45 Comm | 0.053379 | 0.053379 | 0.053379 | 0.0 | 1.98 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.03 Other | | 0.3003 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59631 ave 59631 max 59631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59631 Ave neighs/atom = 514.06 Neighbor list builds = 181 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788998 -2211.2991 -2211.2991 -4236.6442 950.85039 -10.106954 -13650.676 -2211.2991 0 1789000 -2211.3025 -2211.3025 -2214.4774 -3298.7329 -3159.1769 -185.52248 -2211.3025 0 1789100 -2211.3544 -2211.3544 -174.45333 -227.44786 -683.55773 387.6456 -2211.3544 0 1789200 -2211.3548 -2211.3548 -66.871619 -95.959304 -5.442318 -99.213235 -2211.3548 0 1789300 -2211.3548 -2211.3548 7.8403621 11.326695 5.7506186 6.4437728 -2211.3548 0 1789400 -2211.3548 -2211.3548 -18.956757 -25.13694 -13.713269 -18.020062 -2211.3548 0 1789500 -2211.3548 -2211.3548 -0.01910159 0.11153542 -0.29346746 0.12462727 -2211.3548 0 1789600 -2211.3548 -2211.3548 -0.15301358 -0.11662698 -0.12478303 -0.21763073 -2211.3548 0 1789684 -2211.3548 -2211.3548 0.033401852 0.13066717 -0.018999881 -0.011461731 -2211.3548 0 Loop time of 2.64148 on 1 procs for 686 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 = -2211.29912488 -2211.35481703 -2211.35481703 Force two-norm initial, final = 13.5424 0.000195478 Force max component initial, final = 13.0069 0.000124458 Final line search alpha, max atom move = 1 0.000124458 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7499 | 1.7499 | 1.7499 | 0.0 | 66.25 Neigh | 0.45834 | 0.45834 | 0.45834 | 0.0 | 17.35 Comm | 0.1436 | 0.1436 | 0.1436 | 0.0 | 5.44 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.03 Other | | 0.2886 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 214 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789684 -2212.2475 -2212.2475 -5132.2677 971.15281 -71.079037 -16296.877 -2212.2475 0 1789700 -2212.3157 -2212.3157 -816.74771 -2064.1178 909.81006 -1295.9354 -2212.3157 0 1789800 -2212.3284 -2212.3284 -109.95748 -560.29293 -135.36983 365.79031 -2212.3284 0 1789900 -2212.3286 -2212.3286 -2.0336185 19.95658 -6.5689475 -19.488488 -2212.3286 0 1790000 -2212.3286 -2212.3286 4.3731788 13.489856 13.023116 -13.393435 -2212.3286 0 1790100 -2212.3286 -2212.3286 2.4203972 15.251236 17.155597 -25.145642 -2212.3286 0 1790200 -2212.3286 -2212.3286 1.1696713 3.2657067 3.7636998 -3.5203926 -2212.3286 0 1790300 -2212.3286 -2212.3286 0.006123466 -0.12404036 -0.024233768 0.16664452 -2212.3286 0 1790400 -2212.3286 -2212.3286 -0.015335995 -0.009703895 -0.015188623 -0.021115466 -2212.3286 0 1790500 -2212.3286 -2212.3286 -0.00013893678 1.871306e-05 -0.00018566697 -0.00024985642 -2212.3286 0 1790600 -2212.3286 -2212.3286 4.0740454e-08 -4.0802686e-09 8.1930499e-08 4.4371132e-08 -2212.3286 0 1790616 -2212.3286 -2212.3286 8.4612528e-08 1.4200789e-07 1.1135922e-07 4.7047661e-10 -2212.3286 0 Loop time of 3.53099 on 1 procs for 932 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.24746242 -2212.32861332 -2212.32861332 Force two-norm initial, final = 16.1626 1.88812e-10 Force max component initial, final = 15.5229 1.35201e-10 Final line search alpha, max atom move = 1 1.35201e-10 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5045 | 2.5045 | 2.5045 | 0.0 | 70.93 Neigh | 0.58455 | 0.58455 | 0.58455 | 0.0 | 16.55 Comm | 0.12252 | 0.12252 | 0.12252 | 0.0 | 3.47 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.03 Other | | 0.3181 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 240 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 : 1790616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790616 -2213.3844 -2213.3844 -6011.1389 849.73007 -0.80268357 -18882.344 -2213.3844 0 1790700 -2213.4934 -2213.4934 -1075.0406 -2186.4797 -171.52764 -867.11438 -2213.4934 0 1790800 -2213.4957 -2213.4957 4.9867495 23.49009 -24.290044 15.760203 -2213.4957 0 1790900 -2213.4957 -2213.4957 0.99614995 3.5833262 3.9605633 -4.5554396 -2213.4957 0 1791000 -2213.4957 -2213.4957 0.16724461 -1.3662245 -0.75628992 2.6242483 -2213.4957 0 1791096 -2213.4957 -2213.4957 -0.0074313223 0.064441331 -0.10602945 0.019294156 -2213.4957 0 Loop time of 2.02399 on 1 procs for 480 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 = -2213.38437232 -2213.4957382 -2213.4957382 Force two-norm initial, final = 18.7186 0.000180717 Force max component initial, final = 17.9781 0.000100909 Final line search alpha, max atom move = 1 0.000100909 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.355 | 1.355 | 1.355 | 0.0 | 66.95 Neigh | 0.41086 | 0.41086 | 0.41086 | 0.0 | 20.30 Comm | 0.10213 | 0.10213 | 0.10213 | 0.0 | 5.05 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.03 Other | | 0.1553 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59734 ave 59734 max 59734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59734 Ave neighs/atom = 514.948 Neighbor list builds = 206 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791096 -2214.7173 -2214.7173 -6913.3548 579.03835 59.455409 -21378.558 -2214.7173 0 1791100 -2214.8004 -2214.8004 8869.3096 14070.482 15921.492 -3384.0444 -2214.8004 0 1791200 -2214.8605 -2214.8605 -650.13565 -935.62381 -1200.4956 185.71248 -2214.8605 0 1791300 -2214.8628 -2214.8628 103.5541 174.48944 41.565918 94.606939 -2214.8628 0 1791400 -2214.8628 -2214.8628 4.4586863 3.2728636 15.71558 -5.6123845 -2214.8628 0 1791500 -2214.8629 -2214.8629 -0.17220389 0.17582415 -0.040838606 -0.65159723 -2214.8629 0 1791600 -2214.8629 -2214.8629 -0.22515874 0.86560106 -1.1760742 -0.3650031 -2214.8629 0 1791700 -2214.8629 -2214.8629 -0.41548186 0.3802357 -1.9991049 0.37242364 -2214.8629 0 1791800 -2214.8629 -2214.8629 0.29416761 1.0002643 -2.9407733 2.8230118 -2214.8629 0 1791900 -2214.8629 -2214.8629 -0.12541742 -0.20282433 -0.066911509 -0.10651641 -2214.8629 0 1791915 -2214.8629 -2214.8629 0.055513149 0.064858204 0.047533973 0.05414727 -2214.8629 0 Loop time of 3.16744 on 1 procs for 819 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2214.7173077 -2214.8628532 -2214.8628532 Force two-norm initial, final = 21.185 0.000181982 Force max component initial, final = 20.345 6.16843e-05 Final line search alpha, max atom move = 1 6.16843e-05 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1726 | 2.1726 | 2.1726 | 0.0 | 68.59 Neigh | 0.58658 | 0.58658 | 0.58658 | 0.0 | 18.52 Comm | 0.1349 | 0.1349 | 0.1349 | 0.0 | 4.26 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.03 Other | | 0.2722 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 227 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 : 1791915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791915 -2216.2457 -2216.2457 -7760.7749 129.66281 184.29015 -23596.278 -2216.2457 0 1792000 -2216.4238 -2216.4238 -107.12866 -153.75226 5.2532274 -172.88695 -2216.4238 0 1792100 -2216.4267 -2216.4267 186.2544 439.90152 44.861607 74.000082 -2216.4267 0 1792200 -2216.4268 -2216.4268 61.904071 76.749391 99.656442 9.306382 -2216.4268 0 1792300 -2216.4268 -2216.4268 -3.069841 -7.3043966 -3.4349938 1.5298673 -2216.4268 0 1792400 -2216.4268 -2216.4268 1.9054466 1.094014 1.4173915 3.2049344 -2216.4268 0 1792500 -2216.4268 -2216.4268 -0.13160176 -0.16481747 1.0727492 -1.302737 -2216.4268 0 1792600 -2216.4268 -2216.4268 0.0017906442 -0.039910426 -0.33030578 0.37558814 -2216.4268 0 1792700 -2216.4268 -2216.4268 0.079924444 0.10139861 0.093543608 0.044831115 -2216.4268 0 1792757 -2216.4268 -2216.4268 0.02955316 0.17133433 -0.043979292 -0.038695559 -2216.4268 0 Loop time of 3.2175 on 1 procs for 842 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.24569661 -2216.42679765 -2216.42679765 Force two-norm initial, final = 23.3844 0.000175516 Force max component initial, final = 22.4433 0.00016285 Final line search alpha, max atom move = 1 0.00016285 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2918 | 2.2918 | 2.2918 | 0.0 | 71.23 Neigh | 0.47593 | 0.47593 | 0.47593 | 0.0 | 14.79 Comm | 0.12118 | 0.12118 | 0.12118 | 0.0 | 3.77 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.03 Other | | 0.3273 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7910 ave 7910 max 7910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 226 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792757 -2217.9539 -2217.9539 -8417.3983 -486.08528 400.8362 -25166.946 -2217.9539 0 1792800 -2218.1548 -2218.1548 -1036.2128 844.24849 -2172.8288 -1780.058 -2218.1548 0 1792900 -2218.166 -2218.166 -545.0605 -583.58351 -121.17705 -930.42093 -2218.166 0 1793000 -2218.1662 -2218.1662 7.3008174 16.604185 19.619954 -14.321686 -2218.1662 0 1793100 -2218.1662 -2218.1662 -5.4023629 -6.5511631 -8.8021997 -0.85372582 -2218.1662 0 1793200 -2218.1662 -2218.1662 -0.085944953 2.2323758 0.57666627 -3.0668769 -2218.1662 0 1793300 -2218.1662 -2218.1662 -0.4757126 0.59522784 -1.1330907 -0.88927489 -2218.1662 0 1793400 -2218.1662 -2218.1662 -0.017548248 0.0027573457 -0.045401836 -0.010000255 -2218.1662 0 1793479 -2218.1662 -2218.1662 0.00011066358 -0.00018044769 -0.00024250373 0.00075494215 -2218.1662 0 Loop time of 2.87812 on 1 procs for 722 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 = -2217.95388775 -2218.16619169 -2218.16619169 Force two-norm initial, final = 24.9706 1.68343e-06 Force max component initial, final = 23.9229 7.17659e-07 Final line search alpha, max atom move = 1 7.17659e-07 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9267 | 1.9267 | 1.9267 | 0.0 | 66.94 Neigh | 0.55875 | 0.55875 | 0.55875 | 0.0 | 19.41 Comm | 0.11224 | 0.11224 | 0.11224 | 0.0 | 3.90 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.03 Other | | 0.2794 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7919 ave 7919 max 7919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59878 ave 59878 max 59878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59878 Ave neighs/atom = 516.19 Neighbor list builds = 256 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793479 -2219.7938 -2219.7938 -8817.6352 -1344.7335 845.17188 -25953.344 -2219.7938 0 1793500 -2219.9963 -2219.9963 -1599.9357 -1663.2853 3468.5917 -6605.1134 -2219.9963 0 1793600 -2220.0247 -2220.0247 95.559505 -166.34102 410.11 42.909532 -2220.0247 0 1793700 -2220.0254 -2220.0254 4.2918488 -0.49049058 31.542945 -18.176908 -2220.0254 0 1793800 -2220.0254 -2220.0254 12.572133 -1.508544 26.366708 12.858235 -2220.0254 0 1793900 -2220.0254 -2220.0254 -4.5621806 -7.5489515 -1.4041537 -4.7334365 -2220.0254 0 1794000 -2220.0254 -2220.0254 -0.55599599 2.3484387 -0.72212022 -3.2943064 -2220.0254 0 1794100 -2220.0254 -2220.0254 0.27480168 0.46581135 0.88031965 -0.52172595 -2220.0254 0 1794200 -2220.0254 -2220.0254 0.0047058453 0.018525937 0.020929439 -0.02533784 -2220.0254 0 1794255 -2220.0254 -2220.0254 -0.0027842132 0.0021398238 -0.0068745103 -0.0036179532 -2220.0254 0 Loop time of 3.10466 on 1 procs for 776 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.79382473 -2220.02544459 -2220.02544459 Force two-norm initial, final = 25.8085 1.02527e-05 Force max component initial, final = 24.6549 6.52669e-06 Final line search alpha, max atom move = 1 6.52669e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1907 | 2.1907 | 2.1907 | 0.0 | 70.56 Neigh | 0.56283 | 0.56283 | 0.56283 | 0.0 | 18.13 Comm | 0.11662 | 0.11662 | 0.11662 | 0.0 | 3.76 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.03 Other | | 0.2334 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7918 ave 7918 max 7918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59918 ave 59918 max 59918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59918 Ave neighs/atom = 516.534 Neighbor list builds = 268 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794255 -2221.6717 -2221.6717 -8800.8646 -2487.6974 1477.8526 -25392.749 -2221.6717 0 1794300 -2221.8826 -2221.8826 -218.70123 156.82732 -687.1889 -125.74212 -2221.8826 0 1794400 -2221.8981 -2221.8981 23.046044 185.6864 -160.98553 44.437266 -2221.8981 0 1794500 -2221.8982 -2221.8982 -9.3191433 2.2532154 -2.388889 -27.821756 -2221.8982 0 1794600 -2221.8983 -2221.8983 -17.937022 -3.1293736 -37.521246 -13.160448 -2221.8983 0 1794700 -2221.8983 -2221.8983 -0.60324061 2.429171 -4.9470054 0.70811261 -2221.8983 0 1794754 -2221.8983 -2221.8983 -0.24976859 -1.4898919 0.26344592 0.47714019 -2221.8983 0 Loop time of 2.17835 on 1 procs for 499 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.67168314 -2221.89827746 -2221.89827746 Force two-norm initial, final = 25.3802 0.00185514 Force max component initial, final = 24.107 0.00141344 Final line search alpha, max atom move = 1 0.00141344 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3633 | 1.3633 | 1.3633 | 0.0 | 62.59 Neigh | 0.54176 | 0.54176 | 0.54176 | 0.0 | 24.87 Comm | 0.11812 | 0.11812 | 0.11812 | 0.0 | 5.42 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.03 Other | | 0.1544 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59966 ave 59966 max 59966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59966 Ave neighs/atom = 516.948 Neighbor list builds = 238 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 : 1794754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794754 -2223.4309 -2223.4309 -8227.9082 -3858.8696 2313.7973 -23138.652 -2223.4309 0 1794800 -2223.607 -2223.607 -3023.0479 -4732.0559 -2520.0322 -1817.0554 -2223.607 0 1794900 -2223.617 -2223.617 69.842389 -139.6151 -20.202819 369.34509 -2223.617 0 1795000 -2223.6175 -2223.6175 5.997403 -6.4324879 4.9845016 19.440195 -2223.6175 0 1795100 -2223.6176 -2223.6176 -9.0059475 -1.0443533 -21.71086 -4.2626289 -2223.6176 0 1795200 -2223.6176 -2223.6176 0.0103018 0.19911496 -0.42002754 0.25181798 -2223.6176 0 1795300 -2223.6176 -2223.6176 -0.42069424 -0.23273579 -0.3127697 -0.71657725 -2223.6176 0 1795339 -2223.6176 -2223.6176 0.067972609 0.088785619 -0.08565946 0.20079167 -2223.6176 0 Loop time of 2.4817 on 1 procs for 585 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.43094834 -2223.61755077 -2223.61755077 Force two-norm initial, final = 23.3868 0.000407077 Force max component initial, final = 21.9537 0.000190532 Final line search alpha, max atom move = 1 0.000190532 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6889 | 1.6889 | 1.6889 | 0.0 | 68.06 Neigh | 0.51417 | 0.51417 | 0.51417 | 0.0 | 20.72 Comm | 0.08868 | 0.08868 | 0.08868 | 0.0 | 3.57 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.03 Other | | 0.189 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7916 ave 7916 max 7916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60015 ave 60015 max 60015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60015 Ave neighs/atom = 517.371 Neighbor list builds = 263 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795339 -2224.8571 -2224.8571 -6690.4894 -5396.2399 3543.384 -18218.612 -2224.8571 0 1795400 -2224.9697 -2224.9697 -103.76073 -46.709306 -45.34783 -219.22505 -2224.9697 0 1795500 -2224.9733 -2224.9733 13.559819 49.349255 -3.6583198 -5.0114796 -2224.9733 0 1795600 -2224.9734 -2224.9734 -65.803662 62.162 -113.86478 -145.7082 -2224.9734 0 1795700 -2224.9734 -2224.9734 -1.9266065 -0.77717695 -6.8142628 1.8116203 -2224.9734 0 1795800 -2224.9734 -2224.9734 -2.1974689 -5.8628083 0.0078705526 -0.73746903 -2224.9734 0 1795900 -2224.9734 -2224.9734 0.043017951 -0.21820693 0.31313354 0.034127248 -2224.9734 0 1795924 -2224.9734 -2224.9734 -0.00093810716 0.033200151 0.023993509 -0.060007981 -2224.9734 0 Loop time of 2.36064 on 1 procs for 585 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.85711851 -2224.97340875 -2224.97340875 Force two-norm initial, final = 19.1285 8.75452e-05 Force max component initial, final = 17.2765 5.6911e-05 Final line search alpha, max atom move = 1 5.6911e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6574 | 1.6574 | 1.6574 | 0.0 | 70.21 Neigh | 0.36448 | 0.36448 | 0.36448 | 0.0 | 15.44 Comm | 0.073716 | 0.073716 | 0.073716 | 0.0 | 3.12 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.03 Other | | 0.2641 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60110 ave 60110 max 60110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60110 Ave neighs/atom = 518.19 Neighbor list builds = 208 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 : 1795924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795924 -2225.7409 -2225.7409 -4119.1205 -6369.0713 4982.8013 -10971.092 -2225.7409 0 1796000 -2225.7839 -2225.7839 -156.75356 -189.33951 -120.48246 -160.4387 -2225.7839 0 1796100 -2225.7847 -2225.7847 -376.61489 -353.95598 -639.62432 -136.26436 -2225.7847 0 1796200 -2225.7847 -2225.7847 -2.4316688 3.6855184 -26.62754 15.647015 -2225.7847 0 1796300 -2225.7847 -2225.7847 -5.1342455 19.392222 -79.064625 44.269666 -2225.7847 0 1796400 -2225.7847 -2225.7847 -7.8850286 -4.6116285 -10.77717 -8.2662871 -2225.7847 0 1796500 -2225.7847 -2225.7847 -0.09291494 0.17421177 0.51452442 -0.96748102 -2225.7847 0 1796600 -2225.7847 -2225.7847 0.34191146 0.80533015 -0.19479131 0.41519555 -2225.7847 0 1796700 -2225.7847 -2225.7847 0.060845035 0.055012721 0.0744148 0.053107585 -2225.7847 0 1796800 -2225.7847 -2225.7847 -0.00012505307 0.00051823982 -0.00023626587 -0.00065713315 -2225.7847 0 1796900 -2225.7847 -2225.7847 1.4070722e-06 -4.1151642e-07 2.4806736e-06 2.1520595e-06 -2225.7847 0 1796939 -2225.7847 -2225.7847 -8.5202868e-09 7.067371e-08 -1.0239196e-08 -8.5995375e-08 -2225.7847 0 Loop time of 3.72752 on 1 procs for 1015 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.74091152 -2225.78474779 -2225.78474779 Force two-norm initial, final = 13.3589 7.49833e-10 Force max component initial, final = 10.3995 1.40526e-10 Final line search alpha, max atom move = 1 1.40526e-10 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6838 | 2.6838 | 2.6838 | 0.0 | 72.00 Neigh | 0.55309 | 0.55309 | 0.55309 | 0.0 | 14.84 Comm | 0.13736 | 0.13736 | 0.13736 | 0.0 | 3.69 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.03 Other | | 0.3518 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 231 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796939 -2225.9872 -2225.9872 -1050.0531 -6568.8076 6221.9035 -2803.2553 -2225.9872 0 1797000 -2225.993 -2225.993 -107.90392 -58.578067 -199.85229 -65.281406 -2225.993 0 1797100 -2225.9931 -2225.9931 -20.915048 20.371536 -41.816222 -41.300456 -2225.9931 0 1797200 -2225.9931 -2225.9931 -1.827467 26.111755 -23.045665 -8.5484913 -2225.9931 0 1797300 -2225.9931 -2225.9931 -0.54662024 -3.270157 0.2932158 1.3370804 -2225.9931 0 1797400 -2225.9931 -2225.9931 0.15188073 0.98474346 -0.63319508 0.10409382 -2225.9931 0 1797500 -2225.9931 -2225.9931 0.14568997 0.50274764 0.65190204 -0.71757977 -2225.9931 0 1797600 -2225.9931 -2225.9931 0.16156894 0.21167363 0.22960088 0.043432293 -2225.9931 0 1797627 -2225.9931 -2225.9931 0.038509431 0.16489984 -0.13956434 0.090192789 -2225.9931 0 Loop time of 2.57542 on 1 procs for 688 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.98721929 -2225.99313613 -2225.99313613 Force two-norm initial, final = 9.04449 0.000291028 Force max component initial, final = 6.22516 0.000156304 Final line search alpha, max atom move = 1 0.000156304 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8824 | 1.8824 | 1.8824 | 0.0 | 73.09 Neigh | 0.36253 | 0.36253 | 0.36253 | 0.0 | 14.08 Comm | 0.10969 | 0.10969 | 0.10969 | 0.0 | 4.26 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.03 Other | | 0.2198 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 158 Dangerous builds = 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 : 1797627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797627 -2225.6856 -2225.6856 1591.0114 -6335.9014 6873.1446 4235.7911 -2225.6856 0 1797700 -2225.6936 -2225.6936 -78.882782 14.761725 -119.87252 -131.53755 -2225.6936 0 1797800 -2225.6938 -2225.6938 3.8297141 -7.2195422 4.5026176 14.206067 -2225.6938 0 1797900 -2225.6938 -2225.6938 -6.2506468 0.45506025 -19.787392 0.58039155 -2225.6938 0 1798000 -2225.6938 -2225.6938 0.071707688 0.63370041 0.058235527 -0.47681287 -2225.6938 0 1798100 -2225.6938 -2225.6938 -0.96796637 -0.5750922 -2.6221087 0.29330179 -2225.6938 0 1798200 -2225.6938 -2225.6938 -0.21488833 0.053497422 -0.11216502 -0.58599738 -2225.6938 0 1798300 -2225.6938 -2225.6938 -0.4499781 -0.68547876 -0.15831824 -0.5061373 -2225.6938 0 1798400 -2225.6938 -2225.6938 0.086499801 0.013555318 0.13572686 0.11021723 -2225.6938 0 1798500 -2225.6938 -2225.6938 0.0089566336 -0.0027551289 0.012865527 0.016759503 -2225.6938 0 1798600 -2225.6938 -2225.6938 0.0064728269 0.0076185884 0.012817723 -0.0010178311 -2225.6938 0 1798700 -2225.6938 -2225.6938 6.6242022e-06 -8.0050533e-05 -9.3429136e-05 0.00019335228 -2225.6938 0 1798753 -2225.6938 -2225.6938 -1.850132e-07 -1.313409e-06 -1.2530705e-06 2.0114399e-06 -2225.6938 0 Loop time of 3.96747 on 1 procs for 1126 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.68558153 -2225.69379128 -2225.69379128 Force two-norm initial, final = 9.82768 3.00041e-09 Force max component initial, final = 6.5132 1.90605e-09 Final line search alpha, max atom move = 1 1.90605e-09 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9448 | 2.9448 | 2.9448 | 0.0 | 74.22 Neigh | 0.41457 | 0.41457 | 0.41457 | 0.0 | 10.45 Comm | 0.14301 | 0.14301 | 0.14301 | 0.0 | 3.60 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.01 Modify | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 0.03 Other | | 0.4634 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60166 ave 60166 max 60166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60166 Ave neighs/atom = 518.672 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 : 1798753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798753 -2225.8065 -2225.8065 -580.4934 -94.018143 -73.068112 -1574.3939 -2225.8065 0 1798800 -2225.8073 -2225.8073 -197.12751 -101.71066 -384.97661 -104.69528 -2225.8073 0 1798900 -2225.8074 -2225.8074 -2.2585319 -7.9253025 1.7589613 -0.60925455 -2225.8074 0 1799000 -2225.8074 -2225.8074 -1.957478 0.72558628 -0.19921522 -6.3988049 -2225.8074 0 1799100 -2225.8074 -2225.8074 -0.40380012 -0.21838882 0.51550237 -1.5085139 -2225.8074 0 1799170 -2225.8074 -2225.8074 -0.0099722629 -0.069474351 -0.12352646 0.16308402 -2225.8074 0 Loop time of 1.61237 on 1 procs for 417 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.80654369 -2225.8073656 -2225.8073656 Force two-norm initial, final = 1.57358 0.000225818 Force max component initial, final = 1.49207 0.000154558 Final line search alpha, max atom move = 1 0.000154558 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1093 | 1.1093 | 1.1093 | 0.0 | 68.80 Neigh | 0.29332 | 0.29332 | 0.29332 | 0.0 | 18.19 Comm | 0.059154 | 0.059154 | 0.059154 | 0.0 | 3.67 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.03 Other | | 0.1499 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60170 ave 60170 max 60170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60170 Ave neighs/atom = 518.707 Neighbor list builds = 99 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 : 1799170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799170 -2225.1769 -2225.1769 3363.1704 -5586.7943 6936.9393 8739.3664 -2225.1769 0 1799200 -2225.1995 -2225.1995 53.473739 211.08304 434.6608 -485.32262 -2225.1995 0 1799300 -2225.2018 -2225.2018 -43.947553 -37.847952 -42.61176 -51.382946 -2225.2018 0 1799400 -2225.2019 -2225.2019 -5.247652 -5.240199 -8.8362684 -1.6664885 -2225.2019 0 1799500 -2225.2019 -2225.2019 -5.6200471 -5.203473 6.3424616 -17.99913 -2225.2019 0 1799600 -2225.2019 -2225.2019 -0.92042571 -1.030923 -0.68874265 -1.0416115 -2225.2019 0 1799700 -2225.2019 -2225.2019 -0.43511023 -0.8094543 -0.56877983 0.072903436 -2225.2019 0 1799800 -2225.2019 -2225.2019 -0.3064184 -0.56671643 -0.3531968 0.00065803889 -2225.2019 0 1799811 -2225.2019 -2225.2019 0.36716234 0.46880989 0.6688766 -0.036199472 -2225.2019 0 Loop time of 2.54694 on 1 procs for 641 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.17694178 -2225.20189305 -2225.20189305 Force two-norm initial, final = 12.1297 0.000948231 Force max component initial, final = 8.28211 0.000633866 Final line search alpha, max atom move = 1 0.000633866 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8695 | 1.8695 | 1.8695 | 0.0 | 73.40 Neigh | 0.38407 | 0.38407 | 0.38407 | 0.0 | 15.08 Comm | 0.095116 | 0.095116 | 0.095116 | 0.0 | 3.73 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.03 Other | | 0.1973 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 Neighbor list builds = 196 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799811 -2224.4236 -2224.4236 4342.8974 -4537.2493 6426.2771 11139.664 -2224.4236 0 1799900 -2224.4601 -2224.4601 76.868794 185.4631 255.12608 -209.9828 -2224.4601 0 1800000 -2224.4605 -2224.4605 12.270424 -45.187887 91.852835 -9.853676 -2224.4605 0 1800100 -2224.4605 -2224.4605 5.4499659 12.791156 3.3630865 0.19565502 -2224.4605 0 1800200 -2224.4605 -2224.4605 0.43492465 -0.35204176 0.1754191 1.4813966 -2224.4605 0 1800300 -2224.4605 -2224.4605 0.55030402 0.51305458 0.060927199 1.0769303 -2224.4605 0 1800400 -2224.4605 -2224.4605 0.542426 0.14477342 0.69547446 0.78703012 -2224.4605 0 1800500 -2224.4605 -2224.4605 0.28545949 0.78629407 0.42944597 -0.35936157 -2224.4605 0 1800600 -2224.4605 -2224.4605 -0.023714901 -0.0031819261 -0.75179445 0.68383168 -2224.4605 0 1800670 -2224.4605 -2224.4605 -0.0023172645 0.0043023193 -0.031797033 0.020542921 -2224.4605 0 Loop time of 3.27945 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 = -2224.42358114 -2224.46050445 -2224.46050445 Force two-norm initial, final = 13.3484 3.66022e-05 Force max component initial, final = 10.5586 3.01413e-05 Final line search alpha, max atom move = 1 3.01413e-05 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.326 | 2.326 | 2.326 | 0.0 | 70.93 Neigh | 0.51745 | 0.51745 | 0.51745 | 0.0 | 15.78 Comm | 0.080588 | 0.080588 | 0.080588 | 0.0 | 2.46 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.03 Other | | 0.3541 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 210 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800670 -2223.6904 -2223.6904 4223.4015 -3720.097 5496.9718 10893.33 -2223.6904 0 1800700 -2223.7239 -2223.7239 142.431 -738.9701 11.54954 1154.7135 -2223.7239 0 1800800 -2223.7263 -2223.7263 -99.509474 -110.03001 12.169476 -200.66788 -2223.7263 0 1800900 -2223.7264 -2223.7264 -0.036665443 -8.1685358 -2.4293617 10.487901 -2223.7264 0 1801000 -2223.7264 -2223.7264 -4.8327105 -21.248422 10.602253 -3.8519626 -2223.7264 0 1801100 -2223.7264 -2223.7264 0.031623768 0.32130449 0.15593012 -0.38236331 -2223.7264 0 1801124 -2223.7264 -2223.7264 0.16987402 0.18085419 0.25252519 0.076242671 -2223.7264 0 Loop time of 2.04337 on 1 procs for 454 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.69043311 -2223.7263851 -2223.7263851 Force two-norm initial, final = 12.5366 0.000424126 Force max component initial, final = 10.3275 0.000239441 Final line search alpha, max atom move = 1 0.000239441 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2957 | 1.2957 | 1.2957 | 0.0 | 63.41 Neigh | 0.517 | 0.517 | 0.517 | 0.0 | 25.30 Comm | 0.058323 | 0.058323 | 0.058323 | 0.0 | 2.85 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.03 Other | | 0.1716 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60019 ave 60019 max 60019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60019 Ave neighs/atom = 517.405 Neighbor list builds = 234 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 : 1801124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801124 -2223.0656 -2223.0656 3582.3178 -2852.8829 4235.2123 9364.6241 -2223.0656 0 1801200 -2223.0919 -2223.0919 -131.23853 -289.72191 -427.10821 323.11453 -2223.0919 0 1801300 -2223.0922 -2223.0922 23.901518 71.067388 -6.2350736 6.8722402 -2223.0922 0 1801400 -2223.0922 -2223.0922 -15.188517 -12.733821 -16.965519 -15.86621 -2223.0922 0 1801500 -2223.0922 -2223.0922 -9.7149459 -17.982918 6.0362771 -17.198197 -2223.0922 0 1801600 -2223.0922 -2223.0922 -0.67747182 -2.0435732 -1.109286 1.1204438 -2223.0922 0 1801700 -2223.0922 -2223.0922 -0.054479914 -0.60159195 -0.44895607 0.88710827 -2223.0922 0 1801800 -2223.0922 -2223.0922 0.0010879348 0.0012935426 0.0011121959 0.00085806596 -2223.0922 0 1801884 -2223.0922 -2223.0922 8.672138e-06 1.7317019e-05 1.4390138e-05 -5.6907429e-06 -2223.0922 0 Loop time of 2.88751 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 = -2223.06556264 -2223.09221528 -2223.09221528 Force two-norm initial, final = 10.5084 7.4728e-08 Force max component initial, final = 8.88022 1.68214e-08 Final line search alpha, max atom move = 1 1.68214e-08 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0773 | 2.0773 | 2.0773 | 0.0 | 71.94 Neigh | 0.4116 | 0.4116 | 0.4116 | 0.0 | 14.25 Comm | 0.11925 | 0.11925 | 0.11925 | 0.0 | 4.13 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.03 Other | | 0.2783 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59942 ave 59942 max 59942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59942 Ave neighs/atom = 516.741 Neighbor list builds = 184 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801884 -2222.5947 -2222.5947 2766.0491 -1945.4589 3047.5393 7196.067 -2222.5947 0 1801900 -2222.608 -2222.608 2514.7046 2077.0195 4096.2837 1370.8107 -2222.608 0 1802000 -2222.6103 -2222.6103 -122.26588 -156.56056 -118.50852 -91.72855 -2222.6103 0 1802100 -2222.6103 -2222.6103 -2.4130306 51.221867 39.604768 -98.065727 -2222.6103 0 1802200 -2222.6103 -2222.6103 1.2058494 2.2264116 0.65016128 0.74097535 -2222.6103 0 1802300 -2222.6103 -2222.6103 1.062733 1.7187747 0.66074495 0.80867917 -2222.6103 0 1802356 -2222.6103 -2222.6103 0.65053004 0.49179334 1.2380499 0.22174685 -2222.6103 0 Loop time of 1.99774 on 1 procs for 472 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.59466257 -2222.61030345 -2222.61030345 Force two-norm initial, final = 7.93873 0.00156997 Force max component initial, final = 6.82516 0.00117438 Final line search alpha, max atom move = 1 0.00117438 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3504 | 1.3504 | 1.3504 | 0.0 | 67.60 Neigh | 0.33116 | 0.33116 | 0.33116 | 0.0 | 16.58 Comm | 0.084759 | 0.084759 | 0.084759 | 0.0 | 4.24 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.03 Other | | 0.2307 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59911 ave 59911 max 59911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59911 Ave neighs/atom = 516.474 Neighbor list builds = 170 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802356 -2222.3036 -2222.3036 1655.2148 -1216.4348 1763.9656 4418.1135 -2222.3036 0 1802400 -2222.3095 -2222.3095 -102.44812 -237.243 -269.0992 198.99785 -2222.3095 0 1802500 -2222.3098 -2222.3098 2.9560831 -11.051766 11.140049 8.7799669 -2222.3098 0 1802600 -2222.3099 -2222.3099 2.3022361 19.37233 -28.204072 15.73845 -2222.3099 0 1802700 -2222.3099 -2222.3099 -1.5856464 -2.0978862 -2.0310523 -0.62800081 -2222.3099 0 1802800 -2222.3099 -2222.3099 0.055881958 -0.055923349 0.048710215 0.17485901 -2222.3099 0 1802900 -2222.3099 -2222.3099 0.12536379 0.018823687 0.14961089 0.20765679 -2222.3099 0 1802929 -2222.3099 -2222.3099 -0.040267206 0.11611653 -0.028065863 -0.20885228 -2222.3099 0 Loop time of 2.21585 on 1 procs for 573 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.30364508 -2222.30985244 -2222.30985244 Force two-norm initial, final = 4.85107 0.000265565 Force max component initial, final = 4.19103 0.000198115 Final line search alpha, max atom move = 1 0.000198115 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5746 | 1.5746 | 1.5746 | 0.0 | 71.06 Neigh | 0.29183 | 0.29183 | 0.29183 | 0.0 | 13.17 Comm | 0.13793 | 0.13793 | 0.13793 | 0.0 | 6.22 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.03 Other | | 0.2106 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59871 ave 59871 max 59871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59871 Ave neighs/atom = 516.129 Neighbor list builds = 135 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 : 1802929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802929 -2222.2035 -2222.2035 555.28846 -479.68253 601.29249 1544.2554 -2222.2035 0 1803000 -2222.2045 -2222.2045 -13.618621 -22.157329 -16.372493 -2.3260399 -2222.2045 0 1803100 -2222.2045 -2222.2045 6.2434522 9.1693969 -2.359624 11.920584 -2222.2045 0 1803200 -2222.2045 -2222.2045 0.15368638 0.050037354 0.55820451 -0.14718273 -2222.2045 0 1803300 -2222.2045 -2222.2045 -0.15044227 0.45017993 0.19867979 -1.1001865 -2222.2045 0 1803368 -2222.2045 -2222.2045 -0.032463733 -0.03180806 -0.033955708 -0.031627431 -2222.2045 0 Loop time of 1.79691 on 1 procs for 439 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 = -2222.20353808 -2222.20450453 -2222.20450453 Force two-norm initial, final = 1.72151 5.44767e-05 Force max component initial, final = 1.46502 3.22144e-05 Final line search alpha, max atom move = 1 3.22144e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2736 | 1.2736 | 1.2736 | 0.0 | 70.88 Neigh | 0.31569 | 0.31569 | 0.31569 | 0.0 | 17.57 Comm | 0.052646 | 0.052646 | 0.052646 | 0.0 | 2.93 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.03 Other | | 0.1544 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59843 ave 59843 max 59843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59843 Ave neighs/atom = 515.888 Neighbor list builds = 146 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803368 -2222.2968 -2222.2968 -525.1474 260.38275 -519.1129 -1316.7121 -2222.2968 0 1803400 -2222.2974 -2222.2974 -85.57883 -38.556798 -2.652919 -215.52677 -2222.2974 0 1803500 -2222.2975 -2222.2975 8.1156506 -10.443946 25.2919 9.4989974 -2222.2975 0 1803600 -2222.2975 -2222.2975 6.1302736 1.5811944 10.808934 6.0006925 -2222.2975 0 1803700 -2222.2975 -2222.2975 -0.44904526 0.73089497 -1.4665697 -0.61146106 -2222.2975 0 1803800 -2222.2975 -2222.2975 -0.15797988 -0.19502864 0.10866082 -0.38757181 -2222.2975 0 1803900 -2222.2975 -2222.2975 -0.028365814 -0.0015499699 -0.037396428 -0.046151045 -2222.2975 0 1804000 -2222.2975 -2222.2975 -0.01094561 -0.015383219 -0.0082635442 -0.0091900655 -2222.2975 0 1804100 -2222.2975 -2222.2975 -0.017776329 -0.062502723 -0.015954269 0.025128004 -2222.2975 0 1804200 -2222.2975 -2222.2975 6.8228426e-05 0.00012633061 0.00010689667 -2.8541999e-05 -2222.2975 0 1804263 -2222.2975 -2222.2975 -1.0199397e-06 -6.8049715e-07 -1.5233896e-06 -8.5593241e-07 -2222.2975 0 Loop time of 3.16515 on 1 procs for 895 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 = -2222.29678157 -2222.29749848 -2222.29749848 Force two-norm initial, final = 1.43756 1.89527e-09 Force max component initial, final = 1.2492 1.44524e-09 Final line search alpha, max atom move = 1 1.44524e-09 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4989 | 2.4989 | 2.4989 | 0.0 | 78.95 Neigh | 0.21735 | 0.21735 | 0.21735 | 0.0 | 6.87 Comm | 0.12508 | 0.12508 | 0.12508 | 0.0 | 3.95 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.013268 | 0.013268 | 0.013268 | 0.0 | 0.42 Other | | 0.3103 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59819 ave 59819 max 59819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59819 Ave neighs/atom = 515.681 Neighbor list builds = 126 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804263 -2222.5807 -2222.5807 -1561.2226 1049.8468 -1622.1955 -4111.3192 -2222.5807 0 1804300 -2222.5858 -2222.5858 43.811202 -67.244191 -19.064938 217.74274 -2222.5858 0 1804400 -2222.5861 -2222.5861 5.6049023 -17.571518 -8.8450997 43.231325 -2222.5861 0 1804500 -2222.5861 -2222.5861 -1.161 1.1267428 0.34579824 -4.955541 -2222.5861 0 1804600 -2222.5861 -2222.5861 0.55440298 1.5493264 -3.422537 3.5364196 -2222.5861 0 1804700 -2222.5861 -2222.5861 0.62051345 0.93403372 0.59758808 0.32991855 -2222.5861 0 1804800 -2222.5861 -2222.5861 -0.022320466 0.045654868 -0.16567871 0.053062441 -2222.5861 0 1804900 -2222.5861 -2222.5861 0.014931045 -0.063362296 0.059792109 0.048363322 -2222.5861 0 1805000 -2222.5861 -2222.5861 -0.0018884458 0.0012215892 -0.0059260561 -0.00096087049 -2222.5861 0 1805100 -2222.5861 -2222.5861 -3.2574854e-05 -2.7391153e-05 -4.3549051e-05 -2.6784358e-05 -2222.5861 0 1805150 -2222.5861 -2222.5861 -6.7081152e-07 -3.059632e-06 2.4175073e-06 -1.3703099e-06 -2222.5861 0 Loop time of 3.25693 on 1 procs for 887 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 = -2222.58068116 -2222.58610066 -2222.58610066 Force two-norm initial, final = 4.48072 4.01757e-09 Force max component initial, final = 3.90039 2.90231e-09 Final line search alpha, max atom move = 1 2.90231e-09 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.45 | 2.45 | 2.45 | 0.0 | 75.22 Neigh | 0.44602 | 0.44602 | 0.44602 | 0.0 | 13.69 Comm | 0.078707 | 0.078707 | 0.078707 | 0.0 | 2.42 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.03 Other | | 0.2809 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 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 : 1805150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805150 -2223.0443 -2223.0443 -2483.1832 1829.5187 -2695.8988 -6583.1695 -2223.0443 0 1805200 -2223.0577 -2223.0577 -397.91109 -718.92882 -434.21943 -40.585009 -2223.0577 0 1805300 -2223.0582 -2223.0582 -41.902799 -32.157748 -46.523879 -47.026769 -2223.0582 0 1805400 -2223.0583 -2223.0583 -12.3597 -4.9020192 -21.686043 -10.491039 -2223.0583 0 1805500 -2223.0583 -2223.0583 2.2190138 -0.051680647 5.8375639 0.87115809 -2223.0583 0 1805600 -2223.0583 -2223.0583 -1.7728751 -3.0397867 1.8044323 -4.0832709 -2223.0583 0 1805700 -2223.0583 -2223.0583 0.40476426 0.53116692 0.83464198 -0.15151611 -2223.0583 0 1805800 -2223.0583 -2223.0583 0.16459977 0.24992749 0.11891003 0.1249618 -2223.0583 0 1805900 -2223.0583 -2223.0583 0.00099918282 -0.0043670124 4.9135651e-05 0.0073154252 -2223.0583 0 1805931 -2223.0583 -2223.0583 -0.00092330538 -0.01770412 0.001810448 0.013123756 -2223.0583 0 Loop time of 3.00413 on 1 procs for 781 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 = -2223.04427818 -2223.05825228 -2223.05825228 Force two-norm initial, final = 7.23925 2.10286e-05 Force max component initial, final = 6.24485 1.67909e-05 Final line search alpha, max atom move = 1 1.67909e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1362 | 2.1362 | 2.1362 | 0.0 | 71.11 Neigh | 0.50232 | 0.50232 | 0.50232 | 0.0 | 16.72 Comm | 0.11881 | 0.11881 | 0.11881 | 0.0 | 3.95 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.03 Other | | 0.2457 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59755 ave 59755 max 59755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59755 Ave neighs/atom = 515.129 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 : 1805931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805931 -2223.6627 -2223.6627 -3218.8272 2608.5254 -3719.2329 -8545.7742 -2223.6627 0 1806000 -2223.6865 -2223.6865 -40.648686 21.335919 -92.19736 -51.084617 -2223.6865 0 1806100 -2223.687 -2223.687 -59.267203 -86.844048 -77.865628 -13.091934 -2223.687 0 1806200 -2223.687 -2223.687 22.34877 55.196486 17.123374 -5.2735514 -2223.687 0 1806300 -2223.687 -2223.687 -0.58453506 -0.32620653 1.6595945 -3.0869931 -2223.687 0 1806400 -2223.687 -2223.687 -1.5371858 -0.15064709 -2.9712244 -1.4896859 -2223.687 0 1806500 -2223.687 -2223.687 1.245963 0.7341559 1.1561167 1.8476163 -2223.687 0 1806600 -2223.687 -2223.687 0.033112866 0.10658861 -0.0029389738 -0.0043110397 -2223.687 0 1806700 -2223.687 -2223.687 -0.14110972 -0.15700101 -0.15630575 -0.11002239 -2223.687 0 1806800 -2223.687 -2223.687 -0.013261037 -0.023488402 -0.0058395565 -0.010455152 -2223.687 0 1806900 -2223.687 -2223.687 -0.021150545 0.0063483504 -0.026619482 -0.043180502 -2223.687 0 1807000 -2223.687 -2223.687 -0.0095176531 -0.0069947312 -0.0063617092 -0.015196519 -2223.687 0 1807100 -2223.687 -2223.687 6.7527656e-05 -1.7371326e-05 7.4751005e-05 0.00014520329 -2223.687 0 1807167 -2223.687 -2223.687 -3.5017907e-07 -1.3425547e-06 -6.4139239e-07 9.3340984e-07 -2223.687 0 Loop time of 4.55271 on 1 procs for 1236 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.66271431 -2223.68698461 -2223.68698461 Force two-norm initial, final = 9.53524 3.50314e-09 Force max component initial, final = 8.10541 1.27302e-09 Final line search alpha, max atom move = 1 1.27302e-09 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5119 | 3.5119 | 3.5119 | 0.0 | 77.14 Neigh | 0.46797 | 0.46797 | 0.46797 | 0.0 | 10.28 Comm | 0.17278 | 0.17278 | 0.17278 | 0.0 | 3.80 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.01 Modify | 0.0014865 | 0.0014865 | 0.0014865 | 0.0 | 0.03 Other | | 0.3983 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59795 ave 59795 max 59795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59795 Ave neighs/atom = 515.474 Neighbor list builds = 199 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807167 -2224.3885 -2224.3885 -3809.8439 3344.9779 -4728.5713 -10045.938 -2224.3885 0 1807200 -2224.4195 -2224.4195 -698.56595 -699.23865 -2321.9645 925.50534 -2224.4195 0 1807300 -2224.4216 -2224.4216 0.94249705 4.0058269 9.4003831 -10.578719 -2224.4216 0 1807400 -2224.4217 -2224.4217 -0.30170602 3.603885 12.488723 -16.997726 -2224.4217 0 1807500 -2224.4217 -2224.4217 -5.5246565 5.381025 -16.16816 -5.7868348 -2224.4217 0 1807600 -2224.4217 -2224.4217 -0.6133883 2.423432 -0.46654715 -3.7970498 -2224.4217 0 1807700 -2224.4217 -2224.4217 0.099878677 0.13304624 0.062869243 0.10372055 -2224.4217 0 1807800 -2224.4217 -2224.4217 0.048013131 0.031284269 0.11475795 -0.0020028274 -2224.4217 0 1807900 -2224.4217 -2224.4217 -0.0023730584 -0.00035597648 0.0024483333 -0.0092115321 -2224.4217 0 1807941 -2224.4217 -2224.4217 -4.4288723e-07 1.3364559e-05 7.7749937e-06 -2.2468214e-05 -2224.4217 0 Loop time of 2.98295 on 1 procs for 774 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.38849553 -2224.42168076 -2224.42168076 Force two-norm initial, final = 11.3962 2.6604e-08 Force max component initial, final = 9.52648 2.13075e-08 Final line search alpha, max atom move = 1 2.13075e-08 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0408 | 2.0408 | 2.0408 | 0.0 | 68.42 Neigh | 0.51393 | 0.51393 | 0.51393 | 0.0 | 17.23 Comm | 0.11373 | 0.11373 | 0.11373 | 0.0 | 3.81 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.03 Other | | 0.3133 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59759 ave 59759 max 59759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59759 Ave neighs/atom = 515.164 Neighbor list builds = 204 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807941 -2225.1384 -2225.1384 -3786.6687 4274.6226 -5633.8262 -10000.803 -2225.1384 0 1808000 -2225.172 -2225.172 3.3233575 394.5256 -608.53819 223.98267 -2225.172 0 1808100 -2225.173 -2225.173 -30.249667 -18.946153 -36.622219 -35.180628 -2225.173 0 1808200 -2225.1731 -2225.1731 1.4898596 7.3766669 4.3584428 -7.265531 -2225.1731 0 1808300 -2225.1731 -2225.1731 1.1527586 15.208761 1.0065783 -12.757063 -2225.1731 0 1808400 -2225.1731 -2225.1731 -0.13823883 0.0190925 -0.42199526 -0.011813721 -2225.1731 0 1808500 -2225.1731 -2225.1731 -0.0012322446 -0.0022014907 -0.0013946515 -0.00010059175 -2225.1731 0 1808600 -2225.1731 -2225.1731 -6.7910496e-05 -0.00014715491 0.00023761579 -0.00029419237 -2225.1731 0 1808700 -2225.1731 -2225.1731 2.3475511e-07 3.4269623e-06 -2.2388835e-06 -4.8381345e-07 -2225.1731 0 1808753 -2225.1731 -2225.1731 2.1628816e-07 -3.1701922e-07 -3.9816271e-08 1.0057e-06 -2225.1731 0 Loop time of 3.28272 on 1 procs for 812 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.1384139 -2225.17305946 -2225.17305946 Force two-norm initial, final = 12.0068 1.06925e-09 Force max component initial, final = 9.4816 9.53542e-10 Final line search alpha, max atom move = 1 9.53542e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2143 | 2.2143 | 2.2143 | 0.0 | 67.45 Neigh | 0.61748 | 0.61748 | 0.61748 | 0.0 | 18.81 Comm | 0.16936 | 0.16936 | 0.16936 | 0.0 | 5.16 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.013716 | 0.013716 | 0.013716 | 0.0 | 0.42 Other | | 0.2677 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 240 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808753 -2225.7786 -2225.7786 -3207.264 5123.2562 -6361.9362 -8383.1119 -2225.7786 0 1808800 -2225.8028 -2225.8028 103.43633 30.125645 -130.78944 410.9728 -2225.8028 0 1808900 -2225.8038 -2225.8038 159.22974 381.11296 202.30162 -105.72535 -2225.8038 0 1809000 -2225.8038 -2225.8038 1.0691262 1.1141883 1.0213881 1.0718022 -2225.8038 0 1809100 -2225.8038 -2225.8038 1.0349581 0.6745718 2.5740617 -0.14375918 -2225.8038 0 1809200 -2225.8038 -2225.8038 0.19658463 -0.013848291 -0.013237127 0.61683932 -2225.8038 0 1809300 -2225.8038 -2225.8038 -0.061144256 -0.10656355 0.19370337 -0.27057258 -2225.8038 0 1809400 -2225.8038 -2225.8038 0.049249823 0.0091542888 0.064311668 0.074283512 -2225.8038 0 1809500 -2225.8038 -2225.8038 -0.00013736353 0.00084607472 -0.00041921392 -0.0008389514 -2225.8038 0 1809553 -2225.8038 -2225.8038 -0.00051701005 -0.0001952889 -0.0010778586 -0.00027788271 -2225.8038 0 Loop time of 3.04456 on 1 procs for 800 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.77862247 -2225.80379278 -2225.80379278 Force two-norm initial, final = 11.3915 1.07274e-06 Force max component initial, final = 7.94615 1.02169e-06 Final line search alpha, max atom move = 1 1.02169e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1851 | 2.1851 | 2.1851 | 0.0 | 71.77 Neigh | 0.42334 | 0.42334 | 0.42334 | 0.0 | 13.90 Comm | 0.13064 | 0.13064 | 0.13064 | 0.0 | 4.29 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.03 Other | | 0.3043 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7933 ave 7933 max 7933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59774 ave 59774 max 59774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59774 Ave neighs/atom = 515.293 Neighbor list builds = 164 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 : 1809553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809553 -2226.1178 -2226.1178 -1629.9499 6119.6861 -6689.1566 -4320.3792 -2226.1178 0 1809600 -2226.1259 -2226.1259 7.8647847 190.72983 11.700411 -178.83588 -2226.1259 0 1809700 -2226.1264 -2226.1264 182.04507 229.41478 137.13032 179.59011 -2226.1264 0 1809800 -2226.1264 -2226.1264 0.67881425 -10.875237 0.91169192 11.999988 -2226.1264 0 1809900 -2226.1265 -2226.1265 -1.8138101 -0.1266952 -0.64904452 -4.6656905 -2226.1265 0 1810000 -2226.1265 -2226.1265 -0.093552656 -1.7330368 1.177272 0.27510679 -2226.1265 0 1810100 -2226.1265 -2226.1265 -0.078722548 -0.10175572 -0.044803683 -0.089608243 -2226.1265 0 1810114 -2226.1265 -2226.1265 -0.006349267 0.012124185 -0.070677074 0.039505088 -2226.1265 0 Loop time of 2.26353 on 1 procs for 561 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 = -2226.11777866 -2226.12645298 -2226.12645298 Force two-norm initial, final = 9.62248 7.83489e-05 Force max component initial, final = 6.33937 6.6992e-05 Final line search alpha, max atom move = 1 6.6992e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5459 | 1.5459 | 1.5459 | 0.0 | 68.30 Neigh | 0.42838 | 0.42838 | 0.42838 | 0.0 | 18.93 Comm | 0.13289 | 0.13289 | 0.13289 | 0.0 | 5.87 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.03 Other | | 0.1555 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 183 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 : 1810114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810114 -2225.946 -2225.946 930.6638 6803.6896 -6504.5859 2492.8877 -2225.946 0 1810200 -2225.9513 -2225.9513 87.993037 135.67463 37.795982 90.508498 -2225.9513 0 1810300 -2225.9513 -2225.9513 11.887504 -10.948941 18.288945 28.322507 -2225.9513 0 1810400 -2225.9514 -2225.9514 -1.0539929 -3.0002344 15.167797 -15.329541 -2225.9514 0 1810500 -2225.9514 -2225.9514 1.2668024 1.6750181 1.7835999 0.34178932 -2225.9514 0 1810584 -2225.9514 -2225.9514 -0.013298281 0.011649625 0.010820862 -0.06236533 -2225.9514 0 Loop time of 1.9663 on 1 procs for 470 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.94601671 -2225.95136309 -2225.95136309 Force two-norm initial, final = 9.28694 6.44643e-05 Force max component initial, final = 6.44735 5.90979e-05 Final line search alpha, max atom move = 1 5.90979e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.338 | 1.338 | 1.338 | 0.0 | 68.05 Neigh | 0.39015 | 0.39015 | 0.39015 | 0.0 | 19.84 Comm | 0.072081 | 0.072081 | 0.072081 | 0.0 | 3.67 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.03 Other | | 0.1654 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59774 ave 59774 max 59774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59774 Ave neighs/atom = 515.293 Neighbor list builds = 190 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810584 -2225.1291 -2225.1291 4247.3377 7004.8783 -5707.9745 11445.109 -2225.1291 0 1810600 -2225.1657 -2225.1657 1323.2288 4069.855 -1751.2912 1651.1225 -2225.1657 0 1810700 -2225.1722 -2225.1722 -66.958677 -122.98973 -41.130996 -36.755306 -2225.1722 0 1810800 -2225.1724 -2225.1724 96.105718 170.03902 -175.91114 294.18928 -2225.1724 0 1810900 -2225.1724 -2225.1724 -0.75541433 -1.0555857 -0.44261312 -0.76804415 -2225.1724 0 1810935 -2225.1724 -2225.1724 0.16535685 -0.077316227 0.27144749 0.3019393 -2225.1724 0 Loop time of 1.5624 on 1 procs for 351 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 = -2225.12911671 -2225.17240624 -2225.17240624 Force two-norm initial, final = 14.2896 0.000513792 Force max component initial, final = 10.8462 0.000286118 Final line search alpha, max atom move = 1 0.000286118 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93457 | 0.93457 | 0.93457 | 0.0 | 59.82 Neigh | 0.3635 | 0.3635 | 0.3635 | 0.0 | 23.27 Comm | 0.098493 | 0.098493 | 0.098493 | 0.0 | 6.30 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.03 Other | | 0.1653 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 Neighbor list builds = 156 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810935 -2223.7112 -2223.7112 7541.2404 6418.1989 -4493.93 20699.452 -2223.7112 0 1811000 -2223.833 -2223.833 -591.21581 -1992.2282 -1417.7027 1636.2834 -2223.833 0 1811100 -2223.8365 -2223.8365 132.95978 131.27016 113.98269 153.6265 -2223.8365 0 1811200 -2223.8366 -2223.8366 9.8772378 -44.284234 6.5530442 67.362903 -2223.8366 0 1811300 -2223.8366 -2223.8366 -17.140687 11.829385 -53.56875 -9.6826948 -2223.8366 0 1811400 -2223.8366 -2223.8366 7.824394 8.0563268 11.73567 3.6811856 -2223.8366 0 1811500 -2223.8366 -2223.8366 0.029481394 0.1007327 -0.045318604 0.033030087 -2223.8366 0 1811600 -2223.8366 -2223.8366 0.16276486 0.16557951 0.041046409 0.28166866 -2223.8366 0 1811700 -2223.8366 -2223.8366 0.027537621 0.047035062 0.0037539272 0.031823874 -2223.8366 0 1811800 -2223.8366 -2223.8366 -2.9742804e-05 -2.6165564e-05 -6.2979872e-05 -8.2974936e-08 -2223.8366 0 1811877 -2223.8366 -2223.8366 -4.2543198e-08 -2.9520577e-07 -1.7647011e-07 3.4404629e-07 -2223.8366 0 Loop time of 3.81118 on 1 procs for 942 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 = -2223.71123086 -2223.83664617 -2223.83664617 Force two-norm initial, final = 21.9331 1.00083e-09 Force max component initial, final = 19.6205 3.26075e-10 Final line search alpha, max atom move = 1 3.26075e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5976 | 2.5976 | 2.5976 | 0.0 | 68.16 Neigh | 0.66481 | 0.66481 | 0.66481 | 0.0 | 17.44 Comm | 0.11967 | 0.11967 | 0.11967 | 0.0 | 3.14 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.016808 | 0.016808 | 0.016808 | 0.0 | 0.44 Other | | 0.4121 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 305 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811877 -2221.9061 -2221.9061 9989.4566 5113.0328 -3190.6409 28045.978 -2221.9061 0 1811900 -2222.1013 -2222.1013 -759.46403 1905.5286 -1616.228 -2567.6927 -2222.1013 0 1812000 -2222.1185 -2222.1185 32.444959 71.838216 -44.989354 70.486015 -2222.1185 0 1812100 -2222.1191 -2222.1191 9.4285974 -38.049182 5.843543 60.491431 -2222.1191 0 1812200 -2222.1192 -2222.1192 -4.8513541 -5.1860212 -7.7621115 -1.6059296 -2222.1192 0 1812300 -2222.1192 -2222.1192 0.1221869 0.078259489 0.26638619 0.021915034 -2222.1192 0 1812337 -2222.1192 -2222.1192 -0.33225893 -0.40933292 0.38861426 -0.97605813 -2222.1192 0 Loop time of 1.86442 on 1 procs for 460 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.90614344 -2222.11917089 -2222.11917089 Force two-norm initial, final = 28.5049 0.00119178 Force max component initial, final = 26.5943 0.00092542 Final line search alpha, max atom move = 1 0.00092542 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2661 | 1.2661 | 1.2661 | 0.0 | 67.91 Neigh | 0.35078 | 0.35078 | 0.35078 | 0.0 | 18.81 Comm | 0.078389 | 0.078389 | 0.078389 | 0.0 | 4.20 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.03 Other | | 0.1685 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 170 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812337 -2219.9642 -2219.9642 11351.736 3579.0879 -2025.9363 32502.058 -2219.9642 0 1812400 -2220.2263 -2220.2263 -691.63059 -616.97008 -642.88858 -815.0331 -2220.2263 0 1812500 -2220.2341 -2220.2341 -10.777328 6.0633195 -23.538775 -14.856527 -2220.2341 0 1812600 -2220.2342 -2220.2342 -53.202916 -8.0804355 -105.09864 -46.42967 -2220.2342 0 1812700 -2220.2343 -2220.2343 0.39182654 2.0494311 1.2446296 -2.1185812 -2220.2343 0 1812800 -2220.2343 -2220.2343 1.857744 0.29599298 0.92294564 4.3542933 -2220.2343 0 1812900 -2220.2343 -2220.2343 1.0978778 1.1720353 1.1549084 0.96668959 -2220.2343 0 1813000 -2220.2343 -2220.2343 0.47422726 1.1186691 0.16044432 0.14356835 -2220.2343 0 1813100 -2220.2343 -2220.2343 0.12267302 0.46250687 1.145263 -1.2397508 -2220.2343 0 1813200 -2220.2343 -2220.2343 0.019484076 0.049787987 0.12199342 -0.11332918 -2220.2343 0 1813208 -2220.2343 -2220.2343 0.14458538 0.22908602 0.22587379 -0.021203666 -2220.2343 0 Loop time of 3.28282 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 = -2219.96421292 -2220.23425768 -2220.23425768 Force two-norm initial, final = 32.5441 0.000331317 Force max component initial, final = 30.8356 0.000217495 Final line search alpha, max atom move = 1 0.000217495 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4568 | 2.4568 | 2.4568 | 0.0 | 74.84 Neigh | 0.4856 | 0.4856 | 0.4856 | 0.0 | 14.79 Comm | 0.12701 | 0.12701 | 0.12701 | 0.0 | 3.87 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.03 Other | | 0.2121 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59768 ave 59768 max 59768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59768 Ave neighs/atom = 515.241 Neighbor list builds = 224 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813208 -2218.0756 -2218.0756 11348.922 1889.5838 -1220.8584 33378.041 -2218.0756 0 1813300 -2218.3523 -2218.3523 -240.14903 -249.85446 -222.97694 -247.61568 -2218.3523 0 1813400 -2218.3544 -2218.3544 213.96828 133.93628 478.43831 29.530255 -2218.3544 0 1813500 -2218.3547 -2218.3547 -0.33353852 5.1835742 -4.438284 -1.7459057 -2218.3547 0 1813600 -2218.3547 -2218.3547 0.86095502 1.2229359 0.55956889 0.80036027 -2218.3547 0 1813700 -2218.3547 -2218.3547 0.057167391 0.20159114 -0.049154106 0.019065139 -2218.3547 0 1813800 -2218.3547 -2218.3547 0.1013351 -0.14335842 0.42094357 0.026420163 -2218.3547 0 1813900 -2218.3547 -2218.3547 0.019292482 0.12825043 -0.10832262 0.037949633 -2218.3547 0 1814000 -2218.3547 -2218.3547 0.00095056614 0.0051487468 -0.010700396 0.0084033473 -2218.3547 0 1814100 -2218.3547 -2218.3547 1.0169741e-05 4.2982015e-05 0.00022556114 -0.00023803393 -2218.3547 0 1814108 -2218.3547 -2218.3547 1.5898614e-05 1.6391434e-05 4.3013362e-05 -1.1708956e-05 -2218.3547 0 Loop time of 3.47217 on 1 procs for 900 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.07562319 -2218.35468758 -2218.35468758 Force two-norm initial, final = 33.2385 5.65023e-08 Force max component initial, final = 31.686 4.08575e-08 Final line search alpha, max atom move = 1 4.08575e-08 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4566 | 2.4566 | 2.4566 | 0.0 | 70.75 Neigh | 0.51486 | 0.51486 | 0.51486 | 0.0 | 14.83 Comm | 0.1752 | 0.1752 | 0.1752 | 0.0 | 5.05 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.03 Other | | 0.3241 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7919 ave 7919 max 7919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59753 ave 59753 max 59753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59753 Ave neighs/atom = 515.112 Neighbor list builds = 218 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 : 1814108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814108 -2216.3355 -2216.3355 10781.972 686.30794 -669.27421 32328.882 -2216.3355 0 1814200 -2216.588 -2216.588 2668.3275 3406.886 829.34245 3768.7541 -2216.588 0 1814300 -2216.5911 -2216.5911 -19.685208 -17.435703 6.0180412 -47.637961 -2216.5911 0 1814400 -2216.5911 -2216.5911 -261.72677 -228.98787 -407.23175 -148.96069 -2216.5911 0 1814500 -2216.5911 -2216.5911 1.8510211 -1.2309323 6.2343076 0.54968796 -2216.5911 0 1814600 -2216.5911 -2216.5911 2.2245798 -0.26498917 2.3884488 4.5502799 -2216.5911 0 1814700 -2216.5911 -2216.5911 -0.61192683 -1.3747988 0.22464651 -0.68562817 -2216.5911 0 1814800 -2216.5911 -2216.5911 0.95896566 1.9926397 1.0672666 -0.18300937 -2216.5911 0 1814900 -2216.5911 -2216.5911 0.17384987 0.32862068 -0.13609181 0.32902075 -2216.5911 0 1815000 -2216.5911 -2216.5911 0.052783813 -0.095525836 0.0077522075 0.24612507 -2216.5911 0 1815100 -2216.5911 -2216.5911 0.012779973 -0.026615718 -0.008961196 0.073916833 -2216.5911 0 1815200 -2216.5911 -2216.5911 -0.003682161 -0.0048531373 -0.0025712116 -0.003622134 -2216.5911 0 1815300 -2216.5911 -2216.5911 -4.6407772e-06 -5.5519875e-06 -1.4748854e-06 -6.8954588e-06 -2216.5911 0 1815395 -2216.5911 -2216.5911 -1.876437e-07 -2.6927977e-07 -1.3806583e-07 -1.555855e-07 -2216.5911 0 Loop time of 4.71315 on 1 procs for 1287 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.3355087 -2216.5911371 -2216.5911371 Force two-norm initial, final = 32.1084 4.71947e-10 Force max component initial, final = 30.7097 2.55983e-10 Final line search alpha, max atom move = 1 2.55983e-10 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3378 | 3.3378 | 3.3378 | 0.0 | 70.82 Neigh | 0.62576 | 0.62576 | 0.62576 | 0.0 | 13.28 Comm | 0.1967 | 0.1967 | 0.1967 | 0.0 | 4.17 Output | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.01 Modify | 0.013757 | 0.013757 | 0.013757 | 0.0 | 0.29 Other | | 0.5385 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59753 ave 59753 max 59753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59753 Ave neighs/atom = 515.112 Neighbor list builds = 262 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815395 -2214.7848 -2214.7848 9786.3982 -181.35728 -309.65408 29850.206 -2214.7848 0 1815400 -2214.9242 -2214.9242 -15852.203 -14117.925 -13947.04 -19491.643 -2214.9242 0 1815500 -2215.0004 -2215.0004 84.150402 86.178394 82.051703 84.221108 -2215.0004 0 1815600 -2215.0015 -2215.0015 -67.348021 -2.2807272 131.43747 -331.2008 -2215.0015 0 1815700 -2215.0015 -2215.0015 -4.0626787 -11.23928 2.8769801 -3.8257364 -2215.0015 0 1815800 -2215.0015 -2215.0015 -1.8741764 -4.340778 1.1811215 -2.4628726 -2215.0015 0 1815900 -2215.0015 -2215.0015 0.64731165 0.41692679 0.81639376 0.70861439 -2215.0015 0 1816000 -2215.0015 -2215.0015 0.11661158 0.043118625 0.16073061 0.14598551 -2215.0015 0 1816100 -2215.0015 -2215.0015 -0.0021607566 -0.0023684637 -0.0016795912 -0.002434215 -2215.0015 0 1816200 -2215.0015 -2215.0015 -0.00029216232 -0.00050152724 -4.804954e-05 -0.00032691017 -2215.0015 0 1816300 -2215.0015 -2215.0015 -2.6782382e-05 -7.7130134e-05 3.7035532e-05 -4.0252545e-05 -2215.0015 0 1816398 -2215.0015 -2215.0015 3.0761953e-08 6.6433307e-08 7.1056768e-08 -4.5204217e-08 -2215.0015 0 Loop time of 3.6177 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 = -2214.78481953 -2215.00154241 -2215.00154241 Force two-norm initial, final = 29.6149 1.48636e-10 Force max component initial, final = 28.373 6.75767e-11 Final line search alpha, max atom move = 1 6.75767e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6375 | 2.6375 | 2.6375 | 0.0 | 72.91 Neigh | 0.46948 | 0.46948 | 0.46948 | 0.0 | 12.98 Comm | 0.14842 | 0.14842 | 0.14842 | 0.0 | 4.10 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.001229 | 0.001229 | 0.001229 | 0.0 | 0.03 Other | | 0.3608 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59761 ave 59761 max 59761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59761 Ave neighs/atom = 515.181 Neighbor list builds = 187 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816398 -2213.4376 -2213.4376 8678.2598 -628.06225 -59.061343 26721.903 -2213.4376 0 1816400 -2213.4503 -2213.4503 901.41051 3588.9007 3550.5757 -4435.2449 -2213.4503 0 1816500 -2213.6096 -2213.6096 -92.19807 -182.34351 -73.682383 -20.568317 -2213.6096 0 1816600 -2213.6105 -2213.6105 -51.360261 163.20218 -136.60911 -180.67386 -2213.6105 0 1816700 -2213.6106 -2213.6106 -0.75560953 0.85284969 0.027223843 -3.1469021 -2213.6106 0 1816800 -2213.6106 -2213.6106 5.4499475 0.3984502 2.8522724 13.09912 -2213.6106 0 1816900 -2213.6106 -2213.6106 -0.31771132 1.1719729 -0.052829109 -2.0722778 -2213.6106 0 1817000 -2213.6106 -2213.6106 -0.24787959 -1.3965438 0.73690314 -0.083998093 -2213.6106 0 1817099 -2213.6106 -2213.6106 -0.022424555 0.02708556 -0.052230597 -0.042128629 -2213.6106 0 Loop time of 2.91765 on 1 procs for 701 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.43763245 -2213.61057014 -2213.61057014 Force two-norm initial, final = 26.4943 8.26086e-05 Force max component initial, final = 25.4148 4.97001e-05 Final line search alpha, max atom move = 1 4.97001e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9238 | 1.9238 | 1.9238 | 0.0 | 65.94 Neigh | 0.57532 | 0.57532 | 0.57532 | 0.0 | 19.72 Comm | 0.11465 | 0.11465 | 0.11465 | 0.0 | 3.93 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.03 Other | | 0.3028 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59785 ave 59785 max 59785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59785 Ave neighs/atom = 515.388 Neighbor list builds = 242 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817099 -2212.29 -2212.29 7410.0107 -996.69706 -20.332823 23247.062 -2212.29 0 1817100 -2212.2977 -2212.2977 -4890.8343 -5652.8629 -5368.3799 -3651.2602 -2212.2977 0 1817200 -2212.4204 -2212.4204 -440.8108 311.49879 -1094.7888 -539.14242 -2212.4204 0 1817300 -2212.4212 -2212.4212 -6.8574259 -18.695062 5.3798103 -7.2570261 -2212.4212 0 1817400 -2212.4212 -2212.4212 -6.5189448 -3.8438394 0.87726375 -16.590259 -2212.4212 0 1817500 -2212.4212 -2212.4212 0.74403482 0.35728635 0.62547711 1.249341 -2212.4212 0 1817600 -2212.4212 -2212.4212 0.12613505 -0.050983064 -0.38102452 0.81041274 -2212.4212 0 1817700 -2212.4212 -2212.4212 -0.56663012 -0.38755845 -0.50699358 -0.80533833 -2212.4212 0 1817800 -2212.4212 -2212.4212 -0.10875661 0.0040009003 -0.070180516 -0.26009021 -2212.4212 0 1817900 -2212.4212 -2212.4212 0.00061816912 -0.0026131472 0.0029742327 0.0014934219 -2212.4212 0 1818000 -2212.4212 -2212.4212 -0.00054819277 -0.0021652841 -0.0010907118 0.0016114176 -2212.4212 0 1818100 -2212.4212 -2212.4212 0.00014087019 0.00034100377 -8.7835189e-05 0.00016944199 -2212.4212 0 1818119 -2212.4212 -2212.4212 8.3804112e-05 6.0554248e-05 7.3318315e-05 0.00011753977 -2212.4212 0 Loop time of 3.74668 on 1 procs for 1020 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.29001674 -2212.42123547 -2212.42123547 Force two-norm initial, final = 23.0456 1.44057e-07 Force max component initial, final = 22.1222 1.11852e-07 Final line search alpha, max atom move = 1 1.11852e-07 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7859 | 2.7859 | 2.7859 | 0.0 | 74.36 Neigh | 0.41505 | 0.41505 | 0.41505 | 0.0 | 11.08 Comm | 0.21658 | 0.21658 | 0.21658 | 0.0 | 5.78 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 0.03 Other | | 0.3276 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 184 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818119 -2211.3325 -2211.3325 6146.4277 -1131.7659 36.125 19534.924 -2211.3325 0 1818200 -2211.426 -2211.426 -187.98019 -290.09852 59.105644 -332.94769 -2211.426 0 1818300 -2211.4266 -2211.4266 59.087103 111.8275 31.452168 33.981644 -2211.4266 0 1818400 -2211.4266 -2211.4266 -49.114713 -14.111127 -77.262236 -55.970777 -2211.4266 0 1818500 -2211.4266 -2211.4266 -0.21491967 0.014950433 -0.42244243 -0.23726702 -2211.4266 0 1818600 -2211.4266 -2211.4266 -0.0019489543 0.012949569 -0.013893957 -0.0049024744 -2211.4266 0 1818700 -2211.4266 -2211.4266 0.00044915628 0.0024670499 -0.0016149456 0.00049536456 -2211.4266 0 1818800 -2211.4266 -2211.4266 -9.6262328e-06 -7.1524953e-06 -1.4350029e-05 -7.3761736e-06 -2211.4266 0 1818900 -2211.4266 -2211.4266 1.833206e-07 1.3523808e-06 -4.8311392e-07 -3.193051e-07 -2211.4266 0 1818995 -2211.4266 -2211.4266 2.0634602e-07 3.9299188e-07 5.2496539e-08 1.7354964e-07 -2211.4266 0 Loop time of 3.33342 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 = -2211.33249963 -2211.42662586 -2211.42662586 Force two-norm initial, final = 19.3778 4.2282e-10 Force max component initial, final = 18.5989 3.74337e-10 Final line search alpha, max atom move = 1 3.74337e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4589 | 2.4589 | 2.4589 | 0.0 | 73.76 Neigh | 0.47633 | 0.47633 | 0.47633 | 0.0 | 14.29 Comm | 0.11256 | 0.11256 | 0.11256 | 0.0 | 3.38 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.03 Other | | 0.2844 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 224 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818995 -2210.553 -2210.553 4949.3204 -1173.7836 51.167851 15970.577 -2210.553 0 1819000 -2210.5922 -2210.5922 -9895.46 -9181.3751 -8337.6341 -12167.371 -2210.5922 0 1819100 -2210.6166 -2210.6166 28.851776 -94.417895 13.344065 167.62916 -2210.6166 0 1819200 -2210.6168 -2210.6168 56.295737 6.5042128 94.193417 68.189582 -2210.6168 0 1819300 -2210.6169 -2210.6169 -3.9392866 -2.3346031 -3.0003294 -6.4829274 -2210.6169 0 1819400 -2210.6169 -2210.6169 9.3493443 8.6050739 0.72424503 18.718714 -2210.6169 0 1819456 -2210.6169 -2210.6169 -0.053005282 -0.08142924 -0.12709364 0.049507035 -2210.6169 0 Loop time of 1.99402 on 1 procs for 461 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2210.5530403 -2210.61685196 -2210.61685196 Force two-norm initial, final = 15.8535 0.000276169 Force max component initial, final = 15.2118 0.000121093 Final line search alpha, max atom move = 1 0.000121093 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.334 | 1.334 | 1.334 | 0.0 | 66.90 Neigh | 0.42721 | 0.42721 | 0.42721 | 0.0 | 21.42 Comm | 0.078081 | 0.078081 | 0.078081 | 0.0 | 3.92 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.03 Other | | 0.154 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 196 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819456 -2209.9419 -2209.9419 3815.6601 -1069.8196 -22.257754 12539.058 -2209.9419 0 1819500 -2209.98 -2209.98 -118.35703 630.48 -450.57712 -534.97396 -2209.98 0 1819600 -2209.9818 -2209.9818 -17.64842 -14.010762 -32.237015 -6.6974834 -2209.9818 0 1819700 -2209.9818 -2209.9818 -3.2009111 -19.223581 1.2847854 8.3360624 -2209.9818 0 1819800 -2209.9818 -2209.9818 -2.2604185 -3.1669904 0.53645545 -4.1507206 -2209.9818 0 1819900 -2209.9818 -2209.9818 0.54113651 -0.65300326 1.8323408 0.44407201 -2209.9818 0 1820000 -2209.9818 -2209.9818 0.19764777 0.31002961 0.21553396 0.067379736 -2209.9818 0 1820100 -2209.9818 -2209.9818 0.59283339 0.13421423 0.69587145 0.9484145 -2209.9818 0 1820200 -2209.9818 -2209.9818 0.18642383 -0.95765459 -0.14165658 1.6585827 -2209.9818 0 1820300 -2209.9818 -2209.9818 0.059807148 -0.11802121 -0.048018109 0.34546076 -2209.9818 0 1820400 -2209.9818 -2209.9818 0.0057056805 0.0090954763 0.0043489635 0.0036726016 -2209.9818 0 1820471 -2209.9818 -2209.9818 0.0037515752 0.009102673 0.0047378009 -0.0025857483 -2209.9818 0 Loop time of 3.65244 on 1 procs for 1015 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.94189661 -2209.98183515 -2209.98183515 Force two-norm initial, final = 12.4554 1.01843e-05 Force max component initial, final = 11.9475 8.67592e-06 Final line search alpha, max atom move = 1 8.67592e-06 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7311 | 2.7311 | 2.7311 | 0.0 | 74.78 Neigh | 0.27635 | 0.27635 | 0.27635 | 0.0 | 7.57 Comm | 0.15577 | 0.15577 | 0.15577 | 0.0 | 4.26 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.03 Other | | 0.4878 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59655 ave 59655 max 59655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59655 Ave neighs/atom = 514.267 Neighbor list builds = 148 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820471 -2209.4903 -2209.4903 2819.366 -808.82731 67.73782 9199.1875 -2209.4903 0 1820500 -2209.5109 -2209.5109 1090.4034 982.99384 -138.61742 2426.8337 -2209.5109 0 1820600 -2209.5124 -2209.5124 -3.9903297 35.435984 -84.015038 36.608064 -2209.5124 0 1820700 -2209.5124 -2209.5124 -17.903086 -46.562279 -10.646879 3.4999002 -2209.5124 0 1820800 -2209.5124 -2209.5124 2.0687363 1.3221401 3.5339412 1.3501276 -2209.5124 0 1820900 -2209.5124 -2209.5124 -1.4389794 -0.0091379494 -2.0618192 -2.2459811 -2209.5124 0 1821000 -2209.5124 -2209.5124 1.8485888 -2.2942388 4.0027517 3.8372535 -2209.5124 0 1821032 -2209.5124 -2209.5124 -0.13157909 -0.15112131 -0.16737838 -0.076237587 -2209.5124 0 Loop time of 2.29146 on 1 procs for 561 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 = -2209.49029209 -2209.51241624 -2209.51241624 Force two-norm initial, final = 9.14373 0.000323004 Force max component initial, final = 8.76768 0.000159557 Final line search alpha, max atom move = 1 0.000159557 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5307 | 1.5307 | 1.5307 | 0.0 | 66.80 Neigh | 0.38439 | 0.38439 | 0.38439 | 0.0 | 16.77 Comm | 0.09358 | 0.09358 | 0.09358 | 0.0 | 4.08 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.03 Other | | 0.282 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 170 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821032 -2209.1919 -2209.1919 1913.8628 -458.55294 74.233986 6125.9075 -2209.1919 0 1821100 -2209.2016 -2209.2016 -34.587308 90.422078 -228.683 34.499002 -2209.2016 0 1821200 -2209.2018 -2209.2018 18.015819 22.251763 -0.11824628 31.913941 -2209.2018 0 1821300 -2209.2018 -2209.2018 -12.826958 -25.164457 -0.18979807 -13.12662 -2209.2018 0 1821400 -2209.2018 -2209.2018 1.2093562 0.057140625 1.1524395 2.4184885 -2209.2018 0 1821500 -2209.2018 -2209.2018 -0.47043838 -0.64972963 -0.32147551 -0.44011002 -2209.2018 0 1821600 -2209.2018 -2209.2018 -0.10499293 -0.23182087 0.20850024 -0.29165816 -2209.2018 0 1821700 -2209.2018 -2209.2018 -0.13056011 -0.12558004 -0.10861434 -0.15748595 -2209.2018 0 1821706 -2209.2018 -2209.2018 -0.054856797 -0.023783116 -0.026713145 -0.11407413 -2209.2018 0 Loop time of 2.07808 on 1 procs for 674 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 = -2209.19187282 -2209.20182161 -2209.20182161 Force two-norm initial, final = 6.08101 0.000204993 Force max component initial, final = 5.8398 0.000108747 Final line search alpha, max atom move = 1 0.000108747 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4385 | 1.4385 | 1.4385 | 0.0 | 69.22 Neigh | 0.36716 | 0.36716 | 0.36716 | 0.0 | 17.67 Comm | 0.080998 | 0.080998 | 0.080998 | 0.0 | 3.90 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.04 Other | | 0.1904 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 162 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821706 -2209.0421 -2209.0421 920.6843 -263.00136 13.40507 3011.6492 -2209.0421 0 1821800 -2209.0447 -2209.0447 -13.283964 171.82118 -207.10075 -4.5723212 -2209.0447 0 1821900 -2209.0447 -2209.0447 -6.6672689 -4.1549199 5.3953644 -21.242251 -2209.0447 0 1822000 -2209.0447 -2209.0447 -3.4398171 -10.839011 1.8197941 -1.300235 -2209.0447 0 1822100 -2209.0447 -2209.0447 -0.57718578 -2.4040043 4.1692693 -3.4968223 -2209.0447 0 1822200 -2209.0447 -2209.0447 0.33287981 -1.1541275 0.61612517 1.5366418 -2209.0447 0 1822300 -2209.0447 -2209.0447 0.053185248 -0.090464162 0.12224777 0.12777214 -2209.0447 0 1822301 -2209.0447 -2209.0447 -0.29362497 -0.48297432 -0.0010647006 -0.3968359 -2209.0447 0 Loop time of 1.83333 on 1 procs for 595 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 = -2209.04209951 -2209.04472607 -2209.04472607 Force two-norm initial, final = 3.00151 0.000600622 Force max component initial, final = 2.87141 0.00046052 Final line search alpha, max atom move = 1 0.00046052 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.362 | 1.362 | 1.362 | 0.0 | 74.29 Neigh | 0.26368 | 0.26368 | 0.26368 | 0.0 | 14.38 Comm | 0.046019 | 0.046019 | 0.046019 | 0.0 | 2.51 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.04 Other | | 0.1607 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59688 ave 59688 max 59688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59688 Ave neighs/atom = 514.552 Neighbor list builds = 170 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822301 -2209.0379 -2209.0379 38.180281 34.58093 -43.772823 123.73273 -2209.0379 0 1822400 -2209.0381 -2209.0381 -9.1592063 -3.0735084 -42.568041 18.163931 -2209.0381 0 1822500 -2209.0381 -2209.0381 -32.437139 -52.09556 -28.763905 -16.451954 -2209.0381 0 1822600 -2209.0381 -2209.0381 0.3953448 1.1919577 1.761715 -1.7676382 -2209.0381 0 1822700 -2209.0381 -2209.0381 -0.30994115 -1.2407852 -0.64501802 0.95597976 -2209.0381 0 1822800 -2209.0381 -2209.0381 -0.091816825 -0.47050732 0.6597026 -0.46464576 -2209.0381 0 1822836 -2209.0381 -2209.0381 -0.26173913 -0.60253938 -0.28020774 0.097529735 -2209.0381 0 Loop time of 1.01385 on 1 procs for 535 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 = -2209.03794414 -2209.03814029 -2209.03814029 Force two-norm initial, final = 0.25607 0.000680246 Force max component initial, final = 0.11798 0.000574525 Final line search alpha, max atom move = 1 0.000574525 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81251 | 0.81251 | 0.81251 | 0.0 | 80.14 Neigh | 0.086606 | 0.086606 | 0.086606 | 0.0 | 8.54 Comm | 0.033064 | 0.033064 | 0.033064 | 0.0 | 3.26 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.06 Other | | 0.08096 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59680 ave 59680 max 59680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59680 Ave neighs/atom = 514.483 Neighbor list builds = 83 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 : 1822836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822836 -2209.1798 -2209.1798 -858.57461 248.33034 -113.37788 -2710.6763 -2209.1798 0 1822900 -2209.182 -2209.182 49.37089 40.698167 56.310645 51.103859 -2209.182 0 1823000 -2209.182 -2209.182 10.51062 24.37274 -3.7202791 10.8794 -2209.182 0 1823100 -2209.182 -2209.182 -0.96155571 -1.0302643 1.4472236 -3.3016264 -2209.182 0 1823200 -2209.182 -2209.182 -0.70126957 -1.7674477 0.20059179 -0.53695279 -2209.182 0 1823300 -2209.182 -2209.182 -0.053911366 -0.47566479 0.79583706 -0.48190637 -2209.182 0 1823400 -2209.182 -2209.182 -0.045735873 -0.080921076 0.0031548437 -0.059441386 -2209.182 0 1823500 -2209.182 -2209.182 0.0072393944 0.02362091 -0.0056646826 0.0037619554 -2209.182 0 1823600 -2209.182 -2209.182 -7.9319377e-08 -6.6711962e-06 9.1465604e-06 -2.7133223e-06 -2209.182 0 1823663 -2209.182 -2209.182 1.9377401e-07 3.3420223e-07 3.517776e-07 -1.046578e-07 -2209.182 0 Loop time of 2.1016 on 1 procs for 827 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 = -2209.17980987 -2209.18203645 -2209.18203645 Force two-norm initial, final = 2.70442 6.03131e-10 Force max component initial, final = 2.58465 3.35403e-10 Final line search alpha, max atom move = 1 3.35403e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5757 | 1.5757 | 1.5757 | 0.0 | 74.97 Neigh | 0.25386 | 0.25386 | 0.25386 | 0.0 | 12.08 Comm | 0.10063 | 0.10063 | 0.10063 | 0.0 | 4.79 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.04 Other | | 0.1704 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 151 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 : 1823663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823663 -2209.4706 -2209.4706 -1761.0314 413.60427 -116.77692 -5579.9215 -2209.4706 0 1823700 -2209.4788 -2209.4788 55.912458 295.66589 -88.602486 -39.326028 -2209.4788 0 1823800 -2209.4794 -2209.4794 -7.069295 29.5912 2.1934921 -52.992577 -2209.4794 0 1823900 -2209.4794 -2209.4794 1.3710678 -2.8972894 6.432957 0.57753562 -2209.4794 0 1824000 -2209.4794 -2209.4794 5.7347588 6.8556614 -0.63395631 10.982571 -2209.4794 0 1824100 -2209.4794 -2209.4794 0.97328606 0.49444053 2.6366702 -0.21125259 -2209.4794 0 1824200 -2209.4794 -2209.4794 0.033080854 -0.13660948 0.31137597 -0.075523932 -2209.4794 0 1824241 -2209.4794 -2209.4794 0.10110152 0.060718679 0.042400759 0.20018511 -2209.4794 0 Loop time of 1.58593 on 1 procs for 578 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 = -2209.47058359 -2209.47943869 -2209.47943869 Force two-norm initial, final = 5.53732 0.000251093 Force max component initial, final = 5.32013 0.000190863 Final line search alpha, max atom move = 1 0.000190863 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1207 | 1.1207 | 1.1207 | 0.0 | 70.67 Neigh | 0.23599 | 0.23599 | 0.23599 | 0.0 | 14.88 Comm | 0.061341 | 0.061341 | 0.061341 | 0.0 | 3.87 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.04 Other | | 0.1671 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 Neighbor list builds = 172 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824241 -2209.9152 -2209.9152 -2526.9147 693.51261 -46.00538 -8228.2514 -2209.9152 0 1824300 -2209.9344 -2209.9344 -329.98857 -407.20097 -171.83051 -410.93424 -2209.9344 0 1824400 -2209.935 -2209.935 4.7426339 -7.1758696 17.093568 4.3102029 -2209.935 0 1824500 -2209.935 -2209.935 -2.0434463 -0.92891548 -1.0260612 -4.1753621 -2209.935 0 1824600 -2209.935 -2209.935 1.9186564 3.751381 0.97163174 1.0329564 -2209.935 0 1824700 -2209.935 -2209.935 -0.4722521 -0.4026282 -0.40581472 -0.60831337 -2209.935 0 1824800 -2209.935 -2209.935 0.055795575 0.081022155 0.35931327 -0.2729487 -2209.935 0 1824900 -2209.935 -2209.935 -0.061227684 -0.081008463 -0.0444192 -0.058255389 -2209.935 0 1825000 -2209.935 -2209.935 -0.0019912815 0.0063650731 -0.00044053189 -0.011898386 -2209.935 0 1825100 -2209.935 -2209.935 -9.6787988e-06 -4.9975696e-06 2.4037119e-06 -2.6442539e-05 -2209.935 0 1825158 -2209.935 -2209.935 -5.8313324e-05 -5.7551591e-05 -5.1369745e-05 -6.6018636e-05 -2209.935 0 Loop time of 2.51699 on 1 procs for 917 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 = -2209.91520589 -2209.93497509 -2209.93497509 Force two-norm initial, final = 8.17521 9.82207e-08 Force max component initial, final = 7.84404 6.29356e-08 Final line search alpha, max atom move = 1 6.29356e-08 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9738 | 1.9738 | 1.9738 | 0.0 | 78.42 Neigh | 0.28764 | 0.28764 | 0.28764 | 0.0 | 11.43 Comm | 0.067826 | 0.067826 | 0.067826 | 0.0 | 2.69 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.04 Other | | 0.1865 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 164 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825158 -2210.5196 -2210.5196 -3387.4548 846.93479 17.331613 -11026.631 -2210.5196 0 1825200 -2210.5533 -2210.5533 -1751.7357 -3165.4347 -1361.4065 -728.36582 -2210.5533 0 1825300 -2210.5551 -2210.5551 56.946753 -9.8885746 -436.23774 616.96657 -2210.5551 0 1825400 -2210.5552 -2210.5552 3.7547488 4.9108162 -3.7818183 10.135248 -2210.5552 0 1825500 -2210.5552 -2210.5552 -8.8150527 -11.316099 -7.2238376 -7.9052216 -2210.5552 0 1825600 -2210.5552 -2210.5552 -7.4813562 -7.2159991 -4.9042522 -10.323817 -2210.5552 0 1825700 -2210.5552 -2210.5552 0.37534193 0.39830784 0.86956547 -0.14184753 -2210.5552 0 1825800 -2210.5552 -2210.5552 0.8722373 0.80121857 1.0156914 0.79980194 -2210.5552 0 1825900 -2210.5552 -2210.5552 -0.51984649 0.44043888 0.66008965 -2.660068 -2210.5552 0 1825989 -2210.5552 -2210.5552 -0.028167558 -0.14841671 -0.034509675 0.098423717 -2210.5552 0 Loop time of 2.81757 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 = -2210.51955535 -2210.55516453 -2210.55516453 Force two-norm initial, final = 10.9422 0.000204121 Force max component initial, final = 10.5096 0.000141415 Final line search alpha, max atom move = 1 0.000141415 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0347 | 2.0347 | 2.0347 | 0.0 | 72.21 Neigh | 0.39802 | 0.39802 | 0.39802 | 0.0 | 14.13 Comm | 0.088181 | 0.088181 | 0.088181 | 0.0 | 3.13 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.03 Other | | 0.2956 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59623 ave 59623 max 59623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59623 Ave neighs/atom = 513.991 Neighbor list builds = 200 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825989 -2211.2926 -2211.2926 -4255.4883 961.06453 -26.430482 -13701.099 -2211.2926 0 1826000 -2211.3369 -2211.3369 -2607.425 -4309.0949 -3066.0493 -447.13094 -2211.3369 0 1826100 -2211.3483 -2211.3483 -214.36893 -392.11292 -593.37744 342.38358 -2211.3483 0 1826200 -2211.3488 -2211.3488 -59.903202 16.961601 -211.94721 15.276001 -2211.3488 0 1826300 -2211.3488 -2211.3488 -6.6157523 -18.838921 12.794357 -13.802693 -2211.3488 0 1826400 -2211.3488 -2211.3488 18.813501 -0.86552856 22.370216 34.935814 -2211.3488 0 1826500 -2211.3488 -2211.3488 -0.059485325 -0.044167808 -0.20274044 0.068452277 -2211.3488 0 1826600 -2211.3488 -2211.3488 0.11857744 -0.00019478405 0.39022456 -0.03429745 -2211.3488 0 1826700 -2211.3488 -2211.3488 -0.12017734 -0.11604923 0.05739372 -0.30187651 -2211.3488 0 1826800 -2211.3488 -2211.3488 0.016955668 0.061456301 0.052702576 -0.063291873 -2211.3488 0 1826900 -2211.3488 -2211.3488 0.011301026 0.019749297 0.013570688 0.00058309421 -2211.3488 0 1827000 -2211.3488 -2211.3488 0.02109671 0.025322147 0.023006744 0.01496124 -2211.3488 0 1827019 -2211.3488 -2211.3488 0.015234922 0.021274324 0.02817071 -0.0037402679 -2211.3488 0 Loop time of 2.96955 on 1 procs for 1030 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 = -2211.2926325 -2211.34880442 -2211.34880442 Force two-norm initial, final = 13.5936 3.4368e-05 Force max component initial, final = 13.055 2.6834e-05 Final line search alpha, max atom move = 1 2.6834e-05 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0832 | 2.0832 | 2.0832 | 0.0 | 70.15 Neigh | 0.53453 | 0.53453 | 0.53453 | 0.0 | 18.00 Comm | 0.10115 | 0.10115 | 0.10115 | 0.0 | 3.41 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.01 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.04 Other | | 0.2494 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59670 ave 59670 max 59670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59670 Ave neighs/atom = 514.397 Neighbor list builds = 272 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827019 -2212.2445 -2212.2445 -5132.2188 968.6565 -12.490223 -16352.823 -2212.2445 0 1827100 -2212.3247 -2212.3247 39.550367 161.1364 107.09163 -149.57693 -2212.3247 0 1827200 -2212.3261 -2212.3261 -49.170666 -93.00455 58.315217 -112.82267 -2212.3261 0 1827300 -2212.3263 -2212.3263 4.1463331 8.1913325 -7.5717055 11.819372 -2212.3263 0 1827400 -2212.3263 -2212.3263 0.46486358 -6.9642028 -4.0098637 12.368657 -2212.3263 0 1827500 -2212.3263 -2212.3263 0.14126386 3.458727 -3.3844683 0.34953291 -2212.3263 0 1827600 -2212.3263 -2212.3263 0.0028960822 0.0094452849 0.0058572435 -0.0066142819 -2212.3263 0 1827700 -2212.3263 -2212.3263 0.0011619786 0.0026486198 0.001259211 -0.00042189519 -2212.3263 0 1827800 -2212.3263 -2212.3263 -7.196229e-07 -7.0744321e-07 -6.9261878e-07 -7.588067e-07 -2212.3263 0 1827900 -2212.3263 -2212.3263 2.428317e-07 -1.8330729e-07 3.6650383e-07 5.4529856e-07 -2212.3263 0 1827934 -2212.3263 -2212.3263 1.6055494e-07 4.5248526e-07 1.295872e-07 -1.0040764e-07 -2212.3263 0 Loop time of 2.26446 on 1 procs for 915 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 = -2212.24453608 -2212.32630623 -2212.32630623 Force two-norm initial, final = 16.2176 5.06824e-10 Force max component initial, final = 15.5763 4.30799e-10 Final line search alpha, max atom move = 1 4.30799e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7736 | 1.7736 | 1.7736 | 0.0 | 78.32 Neigh | 0.24606 | 0.24606 | 0.24606 | 0.0 | 10.87 Comm | 0.093585 | 0.093585 | 0.093585 | 0.0 | 4.13 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.04 Other | | 0.15 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 218 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827934 -2213.3856 -2213.3856 -6012.8443 868.31102 25.599382 -18932.443 -2213.3856 0 1828000 -2213.4942 -2213.4942 725.48098 -316.19479 584.24534 1908.3924 -2213.4942 0 1828100 -2213.4976 -2213.4976 -58.106382 -182.57481 35.797997 -27.542336 -2213.4976 0 1828200 -2213.4977 -2213.4977 20.141102 -37.926592 80.09951 18.250388 -2213.4977 0 1828300 -2213.4977 -2213.4977 2.7651641 13.73993 -9.7907583 4.3463201 -2213.4977 0 1828400 -2213.4977 -2213.4977 0.11826415 -0.53225784 0.89693084 -0.0098805427 -2213.4977 0 1828500 -2213.4977 -2213.4977 -0.093769227 0.016319162 -0.16931118 -0.12831566 -2213.4977 0 1828586 -2213.4977 -2213.4977 0.070122041 0.058670588 0.1949764 -0.043280867 -2213.4977 0 Loop time of 1.34511 on 1 procs for 652 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2213.38559898 -2213.49768088 -2213.49768088 Force two-norm initial, final = 18.7697 0.00020497 Force max component initial, final = 18.0258 0.00018556 Final line search alpha, max atom move = 1 0.00018556 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96958 | 0.96958 | 0.96958 | 0.0 | 72.08 Neigh | 0.21324 | 0.21324 | 0.21324 | 0.0 | 15.85 Comm | 0.056486 | 0.056486 | 0.056486 | 0.0 | 4.20 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.06 Other | | 0.1049 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 196 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828586 -2214.723 -2214.723 -6953.869 565.63991 19.354399 -21446.601 -2214.723 0 1828600 -2214.8404 -2214.8404 -903.25307 3702.5516 -6182.4345 -229.87634 -2214.8404 0 1828700 -2214.8689 -2214.8689 -104.53662 -370.58692 271.60027 -214.62322 -2214.8689 0 1828800 -2214.8695 -2214.8695 12.372923 13.403557 2.1735336 21.541677 -2214.8695 0 1828900 -2214.8695 -2214.8695 29.248257 77.567607 34.973695 -24.796531 -2214.8695 0 1829000 -2214.8696 -2214.8696 24.716313 61.348361 -4.7636499 17.564229 -2214.8696 0 1829100 -2214.8696 -2214.8696 1.0316781 1.1468509 2.52116 -0.57297659 -2214.8696 0 1829200 -2214.8696 -2214.8696 -0.1221351 -1.0847212 -0.079476926 0.79779282 -2214.8696 0 1829300 -2214.8696 -2214.8696 0.037436284 0.061571246 0.037221152 0.013516454 -2214.8696 0 1829400 -2214.8696 -2214.8696 -0.0039953675 -0.004481208 -0.0039429404 -0.0035619541 -2214.8696 0 1829500 -2214.8696 -2214.8696 0.0024144943 0.0087666481 0.0089454399 -0.010468605 -2214.8696 0 1829585 -2214.8696 -2214.8696 0.000588553 -0.00023870114 0.0015173613 0.00048699882 -2214.8696 0 Loop time of 2.09691 on 1 procs for 999 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 = -2214.72297529 -2214.86955935 -2214.86955935 Force two-norm initial, final = 21.252 1.65131e-06 Force max component initial, final = 20.4097 1.4433e-06 Final line search alpha, max atom move = 1 1.4433e-06 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5562 | 1.5562 | 1.5562 | 0.0 | 74.21 Neigh | 0.27485 | 0.27485 | 0.27485 | 0.0 | 13.11 Comm | 0.068434 | 0.068434 | 0.068434 | 0.0 | 3.26 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.05 Other | | 0.1961 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 254 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829585 -2216.2568 -2216.2568 -7804.4208 85.403989 180.60004 -23679.267 -2216.2568 0 1829600 -2216.4086 -2216.4086 -5049.5517 -2968.1786 -10037.927 -2142.5497 -2216.4086 0 1829700 -2216.4386 -2216.4386 78.160029 98.117524 176.00987 -39.647309 -2216.4386 0 1829800 -2216.4391 -2216.4391 14.025544 -24.759668 61.348467 5.4878343 -2216.4391 0 1829900 -2216.4391 -2216.4391 -8.5325305 -18.800809 -3.3368776 -3.4599049 -2216.4391 0 1830000 -2216.4391 -2216.4391 4.4701066 -7.510791 8.880027 12.041084 -2216.4391 0 1830100 -2216.4391 -2216.4391 -0.5536586 -0.42520009 0.1604461 -1.3962218 -2216.4391 0 1830200 -2216.4391 -2216.4391 0.094180491 -0.0019649664 0.13815219 0.14635425 -2216.4391 0 1830210 -2216.4391 -2216.4391 0.096595023 0.19987073 0.049329885 0.040584458 -2216.4391 0 Loop time of 2.0151 on 1 procs for 625 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 = -2216.25679 -2216.43913386 -2216.43913386 Force two-norm initial, final = 23.4657 0.000206232 Force max component initial, final = 22.5221 0.000189972 Final line search alpha, max atom move = 1 0.000189972 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4229 | 1.4229 | 1.4229 | 0.0 | 70.61 Neigh | 0.38352 | 0.38352 | 0.38352 | 0.0 | 19.03 Comm | 0.069245 | 0.069245 | 0.069245 | 0.0 | 3.44 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.03 Other | | 0.1385 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7910 ave 7910 max 7910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 240 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830210 -2217.9713 -2217.9713 -8454.8247 -537.03486 427.33835 -25254.778 -2217.9713 0 1830300 -2218.1827 -2218.1827 284.43132 -3.2535746 570.02881 286.51873 -2218.1827 0 1830400 -2218.185 -2218.185 -151.46321 -145.91533 -304.81954 -3.6547742 -2218.185 0 1830500 -2218.1851 -2218.1851 -49.577793 -4.4786604 62.372495 -206.62721 -2218.1851 0 1830600 -2218.1851 -2218.1851 -61.777651 -36.352251 -63.421572 -85.559128 -2218.1851 0 1830700 -2218.1851 -2218.1851 -16.345597 0.22811094 -33.409163 -15.855741 -2218.1851 0 1830800 -2218.1851 -2218.1851 0.88022811 1.2498284 1.8698949 -0.47903895 -2218.1851 0 1830900 -2218.1851 -2218.1851 -0.037267723 -0.017976771 -0.058073083 -0.035753316 -2218.1851 0 1831000 -2218.1851 -2218.1851 0.064209956 0.08696287 0.069291549 0.036375448 -2218.1851 0 1831100 -2218.1851 -2218.1851 0.00014210071 7.7737055e-05 0.00012674432 0.00022182077 -2218.1851 0 1831200 -2218.1851 -2218.1851 9.9140606e-06 -5.4361328e-06 5.0201218e-05 -1.5022903e-05 -2218.1851 0 1831300 -2218.1851 -2218.1851 -7.9275081e-07 -1.0212145e-06 -2.5878028e-06 1.230765e-06 -2218.1851 0 1831345 -2218.1851 -2218.1851 1.7226708e-07 7.2192121e-07 1.3760366e-07 -3.4272362e-07 -2218.1851 0 Loop time of 3.86943 on 1 procs for 1135 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 = -2217.97131914 -2218.18508899 -2218.18508899 Force two-norm initial, final = 25.0584 8.29319e-10 Force max component initial, final = 24.0062 6.85724e-10 Final line search alpha, max atom move = 1 6.85724e-10 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8317 | 2.8317 | 2.8317 | 0.0 | 73.18 Neigh | 0.56897 | 0.56897 | 0.56897 | 0.0 | 14.70 Comm | 0.12566 | 0.12566 | 0.12566 | 0.0 | 3.25 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.01 Modify | 0.0014443 | 0.0014443 | 0.0014443 | 0.0 | 0.04 Other | | 0.3413 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7919 ave 7919 max 7919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 278 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831345 -2219.8188 -2219.8188 -8850.2859 -1378.2891 867.8393 -26040.408 -2219.8188 0 1831400 -2220.0457 -2220.0457 -451.22379 -580.66006 -171.08525 -601.92605 -2220.0457 0 1831500 -2220.0517 -2220.0517 -113.27121 -227.23284 -212.43255 99.851767 -2220.0517 0 1831600 -2220.0519 -2220.0519 65.030416 67.110372 109.88821 18.092666 -2220.0519 0 1831700 -2220.0519 -2220.0519 8.0241591 -9.7132153 6.8732723 26.91242 -2220.0519 0 1831800 -2220.0519 -2220.0519 -1.7913179 -4.0017395 -1.9814909 0.6092767 -2220.0519 0 1831900 -2220.0519 -2220.0519 0.10654301 0.18478843 2.0323996 -1.897559 -2220.0519 0 1831945 -2220.0519 -2220.0519 0.087583683 -0.04737568 0.047815854 0.26231088 -2220.0519 0 Loop time of 2.75621 on 1 procs for 600 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.81881837 -2220.05191216 -2220.05191216 Force two-norm initial, final = 25.8973 0.000258425 Force max component initial, final = 24.7374 0.000249206 Final line search alpha, max atom move = 1 0.000249206 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7964 | 1.7964 | 1.7964 | 0.0 | 65.18 Neigh | 0.66077 | 0.66077 | 0.66077 | 0.0 | 23.97 Comm | 0.10303 | 0.10303 | 0.10303 | 0.0 | 3.74 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.03 Other | | 0.1951 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7918 ave 7918 max 7918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59926 ave 59926 max 59926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59926 Ave neighs/atom = 516.603 Neighbor list builds = 278 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831945 -2221.7058 -2221.7058 -8897.7923 -2544.4123 1428.3836 -25577.348 -2221.7058 0 1832000 -2221.9213 -2221.9213 -1623.4265 -1641.7628 -3425.4233 196.90662 -2221.9213 0 1832100 -2221.9342 -2221.9342 90.154222 308.63466 43.605818 -81.777813 -2221.9342 0 1832200 -2221.9343 -2221.9343 -3.9304794 -54.808115 -29.474651 72.491327 -2221.9343 0 1832300 -2221.9343 -2221.9343 -0.58590721 -1.4804138 -1.7255112 1.4482035 -2221.9343 0 1832400 -2221.9343 -2221.9343 -0.49672658 -0.88344641 -0.43121372 -0.17551962 -2221.9343 0 1832500 -2221.9343 -2221.9343 -0.23565036 -0.074993783 -0.38985383 -0.24210346 -2221.9343 0 1832600 -2221.9343 -2221.9343 -0.50881235 -0.36926639 -0.39799349 -0.75917718 -2221.9343 0 1832700 -2221.9343 -2221.9343 -0.0002630765 -0.00034105466 -0.0010452272 0.00059705238 -2221.9343 0 1832800 -2221.9343 -2221.9343 1.3635725e-06 9.0392267e-05 -8.248545e-05 -3.8160994e-06 -2221.9343 0 1832900 -2221.9343 -2221.9343 -5.9917576e-08 3.741794e-08 -1.7296653e-07 -4.4204135e-08 -2221.9343 0 1832904 -2221.9343 -2221.9343 -4.0999373e-07 -4.5424462e-07 2.9134856e-07 -1.0670851e-06 -2221.9343 0 Loop time of 3.86514 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 = -2221.70581505 -2221.9342839 -2221.9342839 Force two-norm initial, final = 25.5593 1.13874e-09 Force max component initial, final = 24.282 1.01315e-09 Final line search alpha, max atom move = 1 1.01315e-09 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7627 | 2.7627 | 2.7627 | 0.0 | 71.48 Neigh | 0.49907 | 0.49907 | 0.49907 | 0.0 | 12.91 Comm | 0.1031 | 0.1031 | 0.1031 | 0.0 | 2.67 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.01 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.03 Other | | 0.4987 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 178 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832904 -2223.4764 -2223.4764 -8275.8018 -3939.7814 2377.9014 -23265.525 -2223.4764 0 1833000 -2223.6637 -2223.6637 -838.43035 -1455.4323 51.632612 -1111.4913 -2223.6637 0 1833100 -2223.6656 -2223.6656 -14.050516 -16.761784 20.309959 -45.699722 -2223.6656 0 1833200 -2223.6656 -2223.6656 1.1235987 2.2973223 5.1925868 -4.1191129 -2223.6656 0 1833300 -2223.6656 -2223.6656 -5.1592666 -25.119546 -0.96783345 10.60958 -2223.6656 0 1833400 -2223.6656 -2223.6656 3.7996432 1.7146015 4.7341768 4.9501513 -2223.6656 0 1833500 -2223.6656 -2223.6656 0.23857074 0.55340972 0.59597668 -0.43367419 -2223.6656 0 1833600 -2223.6656 -2223.6656 0.0022055485 0.0036125361 0.0045962101 -0.0015921007 -2223.6656 0 1833700 -2223.6656 -2223.6656 -4.2680641e-06 -0.00022821231 0.0001084799 0.00010692822 -2223.6656 0 1833783 -2223.6656 -2223.6656 -3.4292719e-07 -4.7223632e-07 4.1589155e-07 -9.7243681e-07 -2223.6656 0 Loop time of 3.39253 on 1 procs for 879 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 = -2223.47635652 -2223.66563731 -2223.66563731 Force two-norm initial, final = 23.5289 1.10577e-09 Force max component initial, final = 22.0738 9.22739e-10 Final line search alpha, max atom move = 1 9.22739e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3053 | 2.3053 | 2.3053 | 0.0 | 67.95 Neigh | 0.61404 | 0.61404 | 0.61404 | 0.0 | 18.10 Comm | 0.14056 | 0.14056 | 0.14056 | 0.0 | 4.14 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.03 Other | | 0.3312 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60027 ave 60027 max 60027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60027 Ave neighs/atom = 517.474 Neighbor list builds = 250 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833783 -2224.9169 -2224.9169 -6730.3074 -5450.5842 3648.9432 -18389.281 -2224.9169 0 1833800 -2225.0174 -2225.0174 -1952.1677 -711.99005 -2683.1018 -2461.4112 -2225.0174 0 1833900 -2225.0347 -2225.0347 -264.94902 -142.68284 -504.58151 -147.5827 -2225.0347 0 1834000 -2225.0353 -2225.0353 -12.583858 -19.579346 -13.907283 -4.2649464 -2225.0353 0 1834100 -2225.0353 -2225.0353 -4.4737114 -0.58147841 -21.595283 8.755627 -2225.0353 0 1834200 -2225.0353 -2225.0353 0.80932779 0.85290332 0.41170149 1.1633786 -2225.0353 0 1834300 -2225.0353 -2225.0353 0.13531306 -0.090232842 0.67573662 -0.17956461 -2225.0353 0 1834400 -2225.0353 -2225.0353 0.2695859 0.54127559 0.32645292 -0.058970793 -2225.0353 0 1834500 -2225.0353 -2225.0353 0.067347364 0.62707427 -0.93938175 0.51434957 -2225.0353 0 1834600 -2225.0353 -2225.0353 0.034848637 0.025656711 0.036090822 0.042798378 -2225.0353 0 1834700 -2225.0353 -2225.0353 8.5456249e-06 -0.00012683285 0.00019094131 -3.8471587e-05 -2225.0353 0 1834724 -2225.0353 -2225.0353 4.1680225e-05 5.2266638e-05 2.8757265e-05 4.4016771e-05 -2225.0353 0 Loop time of 3.92836 on 1 procs for 941 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.91688167 -2225.03533329 -2225.03533329 Force two-norm initial, final = 19.3197 7.08023e-08 Force max component initial, final = 17.438 4.95456e-08 Final line search alpha, max atom move = 1 4.95456e-08 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8852 | 2.8852 | 2.8852 | 0.0 | 73.44 Neigh | 0.59631 | 0.59631 | 0.59631 | 0.0 | 15.18 Comm | 0.14032 | 0.14032 | 0.14032 | 0.0 | 3.57 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.01 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.03 Other | | 0.3051 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 224 Dangerous builds = 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 : 1834724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834724 -2225.8165 -2225.8165 -4166.7607 -6445.2734 5062.2877 -11117.296 -2225.8165 0 1834800 -2225.8607 -2225.8607 84.534098 -175.98811 332.80825 96.782146 -2225.8607 0 1834900 -2225.8617 -2225.8617 5.0459097 4.1019371 5.6582643 5.3775277 -2225.8617 0 1835000 -2225.8617 -2225.8617 9.7613122 15.7877 3.907993 9.5882438 -2225.8617 0 1835100 -2225.8617 -2225.8617 0.45677665 0.12139839 0.92283221 0.32609935 -2225.8617 0 1835200 -2225.8617 -2225.8617 -0.20670991 -0.74958488 -0.40218646 0.5316416 -2225.8617 0 1835294 -2225.8617 -2225.8617 0.062610789 0.088574639 0.021355432 0.077902295 -2225.8617 0 Loop time of 2.54604 on 1 procs for 570 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.81647964 -2225.8617135 -2225.8617135 Force two-norm initial, final = 13.5399 0.000126041 Force max component initial, final = 10.5379 8.39537e-05 Final line search alpha, max atom move = 1 8.39537e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7822 | 1.7822 | 1.7822 | 0.0 | 70.00 Neigh | 0.41806 | 0.41806 | 0.41806 | 0.0 | 16.42 Comm | 0.11089 | 0.11089 | 0.11089 | 0.0 | 4.36 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.03 Other | | 0.2339 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 182 Dangerous builds = 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 : 1835294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835294 -2226.0777 -2226.0777 -1116.0827 -6648.1386 6296.5099 -2996.6194 -2226.0777 0 1835300 -2226.0823 -2226.0823 -1419.8979 -1618.2751 -2807.2198 165.80133 -2226.0823 0 1835400 -2226.0839 -2226.0839 10.581908 -50.667338 35.622175 46.790889 -2226.0839 0 1835500 -2226.084 -2226.084 23.259333 50.675337 -5.1293428 24.232004 -2226.084 0 1835600 -2226.084 -2226.084 2.5537044 -0.055426914 15.35475 -7.63821 -2226.084 0 1835700 -2226.084 -2226.084 -2.0380052 -1.4802867 -1.7502073 -2.8835216 -2226.084 0 1835800 -2226.084 -2226.084 -0.14223784 -0.2097897 -0.71284404 0.4959202 -2226.084 0 1835900 -2226.084 -2226.084 0.11541116 0.20073839 0.17763689 -0.032141809 -2226.084 0 1836000 -2226.084 -2226.084 0.14113337 0.11993422 0.14191682 0.16154906 -2226.084 0 1836100 -2226.084 -2226.084 0.00019809822 0.0045563059 -0.0033378479 -0.00062416329 -2226.084 0 1836173 -2226.084 -2226.084 -0.00024890676 -0.00077751073 0.00064189003 -0.0006110996 -2226.084 0 Loop time of 2.62018 on 1 procs for 879 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 = -2226.07766848 -2226.08401695 -2226.08401695 Force two-norm initial, final = 9.20303 1.1192e-06 Force max component initial, final = 6.3002 7.36963e-07 Final line search alpha, max atom move = 1 7.36963e-07 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7837 | 1.7837 | 1.7837 | 0.0 | 68.07 Neigh | 0.56202 | 0.56202 | 0.56202 | 0.0 | 21.45 Comm | 0.084605 | 0.084605 | 0.084605 | 0.0 | 3.23 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.04 Other | | 0.1885 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 233 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 : 1836173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836173 -2225.7884 -2225.7884 1532.4366 -6408.8849 6956.0126 4050.1821 -2225.7884 0 1836200 -2225.7957 -2225.7957 99.034101 -158.05335 193.18051 261.97515 -2225.7957 0 1836300 -2225.7962 -2225.7962 47.669834 -36.552233 65.780368 113.78137 -2225.7962 0 1836400 -2225.7962 -2225.7962 -9.0930038 -18.585317 -3.4565127 -5.237182 -2225.7962 0 1836500 -2225.7962 -2225.7962 -11.522539 -13.850578 -5.4693367 -15.247703 -2225.7962 0 1836600 -2225.7962 -2225.7962 0.087394358 1.2060565 0.26910118 -1.2129746 -2225.7962 0 1836700 -2225.7962 -2225.7962 0.3192119 -0.020161265 0.019346859 0.95845011 -2225.7962 0 1836793 -2225.7962 -2225.7962 -0.40391354 -0.63501533 0.20076025 -0.77748555 -2225.7962 0 Loop time of 2.49937 on 1 procs for 620 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 = -2225.78844321 -2225.79622619 -2225.79622619 Force two-norm initial, final = 9.84476 0.0010485 Force max component initial, final = 6.59157 0.000736732 Final line search alpha, max atom move = 1 0.000736732 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7177 | 1.7177 | 1.7177 | 0.0 | 68.73 Neigh | 0.43038 | 0.43038 | 0.43038 | 0.0 | 17.22 Comm | 0.10157 | 0.10157 | 0.10157 | 0.0 | 4.06 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.03 Other | | 0.2487 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60170 ave 60170 max 60170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60170 Ave neighs/atom = 518.707 Neighbor list builds = 164 Dangerous builds = 96 All done Total wall time: 1:29:01 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.74071 3.74071 3.74071 Created orthogonal box = (0 0 0) to (4.58141 2.64508 125.262) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.10855 5.29016 6.47909 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.693 ghost atom cutoff = 11.693 binsize = 5.84649, bins = 1 1 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2184.1724 -2184.1724 207398.65 -16369.099 -16369.099 654934.16 -2184.1724 0 100 -2217.8294 -2217.8294 172.50945 -2308.7881 190.27104 2636.0454 -2217.8294 0 200 -2218.0938 -2218.0938 -153.52541 1267.6114 -941.92122 -786.26646 -2218.0938 0 300 -2218.1242 -2218.1242 -1081.4985 -700.45133 -61.408747 -2482.6354 -2218.1242 0 400 -2218.1354 -2218.1354 -135.58278 -168.88089 -158.92222 -78.945232 -2218.1354 0 500 -2218.1384 -2218.1384 6.6248361 -16.605432 17.411628 19.068313 -2218.1384 0 600 -2219.2061 -2219.2061 -20504.926 -5456.406 -38033.891 -18024.482 -2219.2061 0 700 -2224.6953 -2224.6953 -14163.477 -12106.404 -25424.468 -4959.5577 -2224.6953 0 800 -2225.2856 -2225.2856 -668.5239 -832.41533 1149.1281 -2322.2845 -2225.2856 0 900 -2225.5838 -2225.5838 -4396.9363 -6653.0198 -936.40105 -5601.388 -2225.5838 0 1000 -2225.9471 -2225.9471 279.85447 -749.47967 1039.035 550.0081 -2225.9471 0 1100 -2226.0222 -2226.0222 -88.063158 -187.89848 -1746.1171 1669.8261 -2226.0222 0 1200 -2226.1166 -2226.1166 -665.42005 -2229.1832 1556.2912 -1323.3682 -2226.1166 0 1300 -2226.1552 -2226.1552 134.54787 89.648133 -31.968175 345.96366 -2226.1552 0 1400 -2226.1565 -2226.1565 -230.76751 -50.653093 -32.994744 -608.65469 -2226.1565 0 1500 -2226.1569 -2226.1569 85.438617 -45.997581 150.85544 151.45799 -2226.1569 0 1600 -2226.1569 -2226.1569 -32.784939 -38.257208 76.143546 -136.24115 -2226.1569 0 1700 -2226.1569 -2226.1569 -85.314542 -85.029379 -160.18891 -10.725332 -2226.1569 0 1800 -2226.157 -2226.157 -2.8553625 -9.8999002 10.819155 -9.4853428 -2226.157 0 1900 -2226.157 -2226.157 -0.15205253 1.6192597 1.2163099 -3.2917272 -2226.157 0 2000 -2226.157 -2226.157 -1.1821728 -0.80950642 -1.1928368 -1.5441751 -2226.157 0 2100 -2226.157 -2226.157 -3.2224828 -4.4628755 -5.0091571 -0.19541574 -2226.157 0 2200 -2226.157 -2226.157 -0.16796617 -0.17392716 -0.13068133 -0.19929002 -2226.157 0 2300 -2226.157 -2226.157 -0.079361165 0.085120172 0.19411429 -0.51731796 -2226.157 0 2391 -2226.157 -2226.157 0.058594667 -0.08420433 0.49057448 -0.23058615 -2226.157 0 Loop time of 6.89248 on 1 procs for 2391 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 = -2184.17239604 -2226.15695406 -2226.15695406 Force two-norm initial, final = 684.047 0.000536963 Force max component initial, final = 620.506 0.00046589 Final line search alpha, max atom move = 1 0.00046589 Iterations, force evaluations = 2391 4778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9262 | 3.9262 | 3.9262 | 0.0 | 56.96 Neigh | 2.0373 | 2.0373 | 2.0373 | 0.0 | 29.56 Comm | 0.35154 | 0.35154 | 0.35154 | 0.0 | 5.10 Output | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5769 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7904 ave 7904 max 7904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60322 ave 60322 max 60322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60322 Ave neighs/atom = 520.017 Neighbor list builds = 1292 Dangerous builds = 776 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2391 -2225.803 -2225.803 2383.9588 -55952.911 57503.51 5601.277 -2225.803 0 2400 -2226.0303 -2226.0303 1541.9031 1651.7372 1894.0518 1079.9204 -2226.0303 0 2500 -2226.0785 -2226.0785 -887.89805 -1848.9252 -1276.4955 461.7266 -2226.0785 0 2600 -2226.0837 -2226.0837 38.003961 -346.11711 -14.957527 475.08652 -2226.0837 0 2700 -2226.0849 -2226.0849 41.859571 142.94301 0.915881 -18.280175 -2226.0849 0 2800 -2226.0856 -2226.0856 67.086961 104.17471 -327.88696 424.97313 -2226.0856 0 2900 -2226.0871 -2226.0871 79.638756 83.860512 95.069607 59.98615 -2226.0871 0 3000 -2226.0872 -2226.0872 34.443948 41.394562 28.178843 33.75844 -2226.0872 0 3100 -2226.0873 -2226.0873 -15.087799 0.19695343 -37.034123 -8.4262277 -2226.0873 0 3200 -2226.0874 -2226.0874 0.14420552 72.63795 -44.266571 -27.938763 -2226.0874 0 3300 -2226.0874 -2226.0874 11.188878 36.934501 11.069156 -14.437023 -2226.0874 0 3400 -2226.0874 -2226.0874 -10.436648 -5.4671858 -12.217045 -13.625712 -2226.0874 0 3500 -2226.0874 -2226.0874 0.13953892 0.43049254 0.45992203 -0.47179781 -2226.0874 0 3600 -2226.0874 -2226.0874 0.44590742 0.37760216 -0.072482847 1.0326029 -2226.0874 0 3700 -2226.0874 -2226.0874 -1.4305319 -0.50675436 -3.9731846 0.18834322 -2226.0874 0 3800 -2226.0874 -2226.0874 -0.82115036 -0.33113952 -1.5406477 -0.59166389 -2226.0874 0 3892 -2226.0874 -2226.0874 0.3901053 0.25686063 0.56763386 0.34582141 -2226.0874 0 Loop time of 3.98881 on 1 procs for 1501 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 = -2225.80299651 -2226.08738601 -2226.08738601 Force two-norm initial, final = 76.2802 0.000682833 Force max component initial, final = 54.4882 0.000536594 Final line search alpha, max atom move = 1 0.000536594 Iterations, force evaluations = 1501 3002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.643 | 2.643 | 2.643 | 0.0 | 66.26 Neigh | 0.85539 | 0.85539 | 0.85539 | 0.0 | 21.44 Comm | 0.17704 | 0.17704 | 0.17704 | 0.0 | 4.44 Output | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3128 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 589 Dangerous builds = 334 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3892 -2226.0803 -2226.0803 37.163424 -1087.1877 1101.0236 97.654392 -2226.0803 0 3900 -2226.0803 -2226.0803 -22.092842 -22.698263 -31.458439 -12.121823 -2226.0803 0 4000 -2226.0803 -2226.0803 -3.1913365 1.4169075 -15.012088 4.0211707 -2226.0803 0 4100 -2226.0804 -2226.0804 -0.19633235 5.6431649 -0.6253659 -5.6067961 -2226.0804 0 4200 -2226.0804 -2226.0804 0.073636332 0.15871379 -0.035248083 0.097443288 -2226.0804 0 4300 -2226.0804 -2226.0804 0.0019568414 0.008406404 0.00615371 -0.0086895898 -2226.0804 0 4400 -2226.0804 -2226.0804 6.685324e-06 1.4507622e-05 3.87634e-06 1.6720096e-06 -2226.0804 0 4500 -2226.0804 -2226.0804 5.5187486e-08 1.0019388e-06 -1.0282072e-06 1.9183089e-07 -2226.0804 0 4509 -2226.0804 -2226.0804 -3.288207e-07 -3.1871922e-07 -6.7871108e-07 1.0968197e-08 -2226.0804 0 Loop time of 1.63833 on 1 procs for 617 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 = -2226.08026479 -2226.08035094 -2226.08035094 Force two-norm initial, final = 1.47313 7.30419e-10 Force max component initial, final = 1.04334 6.43123e-10 Final line search alpha, max atom move = 1 6.43123e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2902 | 1.2902 | 1.2902 | 0.0 | 78.75 Neigh | 0.14114 | 0.14114 | 0.14114 | 0.0 | 8.62 Comm | 0.069104 | 0.069104 | 0.069104 | 0.0 | 4.22 Output | 0.0092809 | 0.0092809 | 0.0092809 | 0.0 | 0.57 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.05 Other | | 0.1278 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60155 ave 60155 max 60155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60155 Ave neighs/atom = 518.578 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 : 4509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4509 -2226.0596 -2226.0596 107.22234 -1074.8238 1112.1834 284.3074 -2226.0596 0 4600 -2226.0597 -2226.0597 2.5191722 3.0293459 1.1084101 3.4197605 -2226.0597 0 4700 -2226.0597 -2226.0597 -0.25683444 -2.0387289 -0.7097797 1.9780052 -2226.0597 0 4800 -2226.0597 -2226.0597 -3.4051209 -0.81850137 -3.6583886 -5.7384727 -2226.0597 0 4900 -2226.0597 -2226.0597 0.006007599 0.092722984 -0.063454731 -0.011245456 -2226.0597 0 5000 -2226.0597 -2226.0597 -0.027632961 -0.036609108 -0.024112998 -0.022176777 -2226.0597 0 5100 -2226.0597 -2226.0597 -9.8220358e-06 1.914127e-05 -4.4218071e-05 -4.389306e-06 -2226.0597 0 5200 -2226.0597 -2226.0597 -5.5555079e-09 1.9838416e-06 9.3408542e-08 -2.0939167e-06 -2226.0597 0 5221 -2226.0597 -2226.0597 -2.3544671e-08 -3.0617698e-08 -1.1214479e-08 -2.8801836e-08 -2226.0597 0 Loop time of 2.52233 on 1 procs for 712 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.0596237 -2226.05972902 -2226.05972902 Force two-norm initial, final = 1.49602 1.71875e-10 Force max component initial, final = 1.05391 3.91283e-11 Final line search alpha, max atom move = 1 3.91283e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0192 | 2.0192 | 2.0192 | 0.0 | 80.05 Neigh | 0.13459 | 0.13459 | 0.13459 | 0.0 | 5.34 Comm | 0.1069 | 0.1069 | 0.1069 | 0.0 | 4.24 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.04 Other | | 0.2605 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60155 ave 60155 max 60155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60155 Ave neighs/atom = 518.578 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5221 -2226.0261 -2226.0261 173.89614 -1060.0931 1120.9459 460.83564 -2226.0261 0 5300 -2226.0263 -2226.0263 -51.982501 -93.561976 -32.490895 -29.894633 -2226.0263 0 5400 -2226.0263 -2226.0263 -2.1072864 2.7923994 -5.8215077 -3.2927508 -2226.0263 0 5500 -2226.0263 -2226.0263 -2.6857521 0.17084246 -6.2687376 -1.9593612 -2226.0263 0 5561 -2226.0263 -2226.0263 -0.015613165 0.02323241 -0.13449185 0.06441994 -2226.0263 0 Loop time of 1.32397 on 1 procs for 340 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.02614547 -2226.02628917 -2226.02628917 Force two-norm initial, final = 1.53527 0.000149504 Force max component initial, final = 1.06222 0.000127442 Final line search alpha, max atom move = 1 0.000127442 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90622 | 0.90622 | 0.90622 | 0.0 | 68.45 Neigh | 0.22709 | 0.22709 | 0.22709 | 0.0 | 17.15 Comm | 0.057362 | 0.057362 | 0.057362 | 0.0 | 4.33 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.03 Other | | 0.1328 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60155 ave 60155 max 60155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60155 Ave neighs/atom = 518.578 Neighbor list builds = 100 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 : 5561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5561 -2225.9807 -2225.9807 236.50793 -1043.4387 1126.622 626.34046 -2225.9807 0 5600 -2225.9808 -2225.9808 -5.546907 24.383171 -124.67988 83.655983 -2225.9808 0 5700 -2225.9808 -2225.9808 -13.956161 -28.302989 -23.476349 9.9108566 -2225.9808 0 5800 -2225.9808 -2225.9808 -2.2967505 -3.7441478 -0.70158631 -2.4445172 -2225.9808 0 5900 -2225.9809 -2225.9809 -1.4372288 -2.9395527 -1.239389 -0.13274476 -2225.9809 0 6000 -2225.9809 -2225.9809 -0.15641438 -0.1301364 -0.13605382 -0.20305293 -2225.9809 0 6100 -2225.9809 -2225.9809 0.070661484 0.32516709 0.077132141 -0.19031478 -2225.9809 0 6198 -2225.9809 -2225.9809 -4.5777912e-05 -0.0003343136 0.0007017786 -0.00050479873 -2225.9809 0 Loop time of 2.31309 on 1 procs for 637 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.98065269 -2225.98085018 -2225.98085018 Force two-norm initial, final = 1.58582 1.3132e-06 Force max component initial, final = 1.06761 6.65001e-07 Final line search alpha, max atom move = 1 6.65001e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8299 | 1.8299 | 1.8299 | 0.0 | 79.11 Neigh | 0.18413 | 0.18413 | 0.18413 | 0.0 | 7.96 Comm | 0.090708 | 0.090708 | 0.090708 | 0.0 | 3.92 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.03 Other | | 0.2074 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60155 ave 60155 max 60155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60155 Ave neighs/atom = 518.578 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6198 -2225.924 -2225.924 294.89489 -1025.1369 1129.6558 780.16579 -2225.924 0 6200 -2225.9241 -2225.9241 -6.2252324 148.69293 -49.125882 -118.24275 -2225.9241 0 6300 -2225.9243 -2225.9243 -37.811949 -11.318592 -55.505719 -46.611537 -2225.9243 0 6400 -2225.9243 -2225.9243 -0.011676231 -0.27855876 0.55720677 -0.3136767 -2225.9243 0 6500 -2225.9243 -2225.9243 0.24018745 -0.41068639 0.16630718 0.96494157 -2225.9243 0 6600 -2225.9243 -2225.9243 0.045866787 0.096692699 0.023330097 0.017577565 -2225.9243 0 6637 -2225.9243 -2225.9243 -0.00015322363 -0.0021735096 -0.0013140099 0.0030278486 -2225.9243 0 Loop time of 1.5966 on 1 procs for 439 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.9240052 -2225.92426798 -2225.92426798 Force two-norm initial, final = 1.64347 9.88801e-06 Force max component initial, final = 1.0705 2.86928e-06 Final line search alpha, max atom move = 1 2.86928e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3008 | 1.3008 | 1.3008 | 0.0 | 81.47 Neigh | 0.096314 | 0.096314 | 0.096314 | 0.0 | 6.03 Comm | 0.04566 | 0.04566 | 0.04566 | 0.0 | 2.86 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.03 Other | | 0.1532 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60155 ave 60155 max 60155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60155 Ave neighs/atom = 518.578 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6637 -2225.8571 -2225.8571 348.8616 -1005.3271 1129.7126 922.19928 -2225.8571 0 6700 -2225.8574 -2225.8574 -42.87323 -80.615379 -23.290759 -24.713552 -2225.8574 0 6800 -2225.8574 -2225.8574 3.5123141 2.4336273 9.7727352 -1.6694202 -2225.8574 0 6900 -2225.8574 -2225.8574 2.8427259 1.907543 2.1687361 4.4518987 -2225.8574 0 7000 -2225.8574 -2225.8574 -0.19072048 -0.28452448 -0.015454412 -0.27218255 -2225.8574 0 7100 -2225.8574 -2225.8574 0.0018494234 0.005671397 -0.00061295158 0.00048982486 -2225.8574 0 7122 -2225.8574 -2225.8574 0.00035240176 0.00042853143 0.00034793959 0.00028073425 -2225.8574 0 Loop time of 1.81977 on 1 procs for 485 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.85708741 -2225.85742346 -2225.85742346 Force two-norm initial, final = 1.7042 7.40381e-07 Force max component initial, final = 1.07057 4.06123e-07 Final line search alpha, max atom move = 1 4.06123e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3519 | 1.3519 | 1.3519 | 0.0 | 74.29 Neigh | 0.25683 | 0.25683 | 0.25683 | 0.0 | 14.11 Comm | 0.082432 | 0.082432 | 0.082432 | 0.0 | 4.53 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.04 Other | | 0.1278 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60155 ave 60155 max 60155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60155 Ave neighs/atom = 518.578 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 : 7122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7122 -2225.7808 -2225.7808 398.33209 -984.22346 1127.0246 1052.1951 -2225.7808 0 7200 -2225.7812 -2225.7812 -6.8676053 -9.6646674 -11.068115 0.12996632 -2225.7812 0 7300 -2225.7812 -2225.7812 -2.0625371 -1.8442669 -4.9497609 0.60641661 -2225.7812 0 7400 -2225.7812 -2225.7812 -0.28313817 0.9928245 -1.8091399 -0.033099145 -2225.7812 0 7500 -2225.7812 -2225.7812 0.090512922 -1.4597597 0.75997632 0.9713221 -2225.7812 0 7600 -2225.7812 -2225.7812 -0.018641898 0.09295259 -0.13400832 -0.014869968 -2225.7812 0 7700 -2225.7812 -2225.7812 -0.0021530244 -0.0030040919 -0.003165076 -0.00028990527 -2225.7812 0 7800 -2225.7812 -2225.7812 -0.001157049 1.6000732e-05 0.00098764126 -0.004474789 -2225.7812 0 7900 -2225.7812 -2225.7812 -2.1058551e-05 -7.6614341e-05 1.824741e-05 -4.8087223e-06 -2225.7812 0 7923 -2225.7812 -2225.7812 4.7238438e-06 7.2039858e-06 6.5740207e-06 3.9352481e-07 -2225.7812 0 Loop time of 2.82653 on 1 procs for 801 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 = -2225.78079711 -2225.78121098 -2225.78121098 Force two-norm initial, final = 1.76502 2.27015e-08 Force max component initial, final = 1.06804 6.82741e-09 Final line search alpha, max atom move = 1 6.82741e-09 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.292 | 2.292 | 2.292 | 0.0 | 81.09 Neigh | 0.14987 | 0.14987 | 0.14987 | 0.0 | 5.30 Comm | 0.099606 | 0.099606 | 0.099606 | 0.0 | 3.52 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.03 Other | | 0.2839 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60170 ave 60170 max 60170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60170 Ave neighs/atom = 518.707 Neighbor list builds = 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 : 7923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7923 -2225.696 -2225.696 443.26586 -962.02275 1121.6992 1170.1212 -2225.696 0 8000 -2225.6965 -2225.6965 72.204318 198.37401 91.805849 -73.566904 -2225.6965 0 8100 -2225.6965 -2225.6965 2.7171355 1.8231531 3.5951201 2.7331333 -2225.6965 0 8200 -2225.6965 -2225.6965 -0.83888345 -0.97990045 -0.16234878 -1.3744011 -2225.6965 0 8300 -2225.6965 -2225.6965 -0.045359589 -0.14127728 0.20459252 -0.19939401 -2225.6965 0 8400 -2225.6965 -2225.6965 -0.0013718073 -0.0014300505 -0.00033643024 -0.0023489412 -2225.6965 0 8500 -2225.6965 -2225.6965 -0.00095074784 -0.0013040588 -0.0017163501 0.00016816534 -2225.6965 0 8536 -2225.6965 -2225.6965 -0.0059232872 -0.0047584067 -0.0053070754 -0.0077043794 -2225.6965 0 Loop time of 2.26007 on 1 procs for 613 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.69603476 -2225.69652799 -2225.69652799 Force two-norm initial, final = 1.82355 1.01922e-05 Force max component initial, final = 1.10891 7.30127e-06 Final line search alpha, max atom move = 1 7.30127e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.744 | 1.744 | 1.744 | 0.0 | 77.16 Neigh | 0.24305 | 0.24305 | 0.24305 | 0.0 | 10.75 Comm | 0.07555 | 0.07555 | 0.07555 | 0.0 | 3.34 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.03 Other | | 0.1966 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60178 ave 60178 max 60178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60178 Ave neighs/atom = 518.776 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 : 8536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8536 -2225.6039 -2225.6039 540.30718 -848.21014 1117.0211 1352.1106 -2225.6039 0 8600 -2225.6044 -2225.6044 -19.971344 -65.350373 -33.540622 38.976963 -2225.6044 0 8700 -2225.6045 -2225.6045 -2.5608332 9.1131183 -11.804093 -4.991525 -2225.6045 0 8800 -2225.6045 -2225.6045 1.952454 2.7208742 3.9101948 -0.77370705 -2225.6045 0 8900 -2225.6045 -2225.6045 -0.030113243 -0.030434028 -0.042821931 -0.017083769 -2225.6045 0 8961 -2225.6045 -2225.6045 0.00094734835 0.00089125634 0.0009332672 0.0010175215 -2225.6045 0 Loop time of 1.07723 on 1 procs for 425 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.60386249 -2225.60445602 -2225.60445602 Force two-norm initial, final = 1.8893 2.19269e-06 Force max component initial, final = 1.28141 9.64306e-07 Final line search alpha, max atom move = 1 9.64306e-07 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74335 | 0.74335 | 0.74335 | 0.0 | 69.01 Neigh | 0.18427 | 0.18427 | 0.18427 | 0.0 | 17.11 Comm | 0.031034 | 0.031034 | 0.031034 | 0.0 | 2.88 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.05 Other | | 0.1179 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60162 ave 60162 max 60162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60162 Ave neighs/atom = 518.638 Neighbor list builds = 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 : 8961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8961 -2225.5051 -2225.5051 538.07445 -870.7334 1112.9136 1372.0431 -2225.5051 0 9000 -2225.5057 -2225.5057 18.591813 120.73377 -119.37008 54.411747 -2225.5057 0 9100 -2225.5057 -2225.5057 2.4493322 -0.0051790117 13.284948 -5.9317728 -2225.5057 0 9200 -2225.5057 -2225.5057 -1.7752194 -0.5954772 -5.6641801 0.93399906 -2225.5057 0 9300 -2225.5057 -2225.5057 -0.079681636 -0.13285727 -0.16142661 0.055238969 -2225.5057 0 9311 -2225.5057 -2225.5057 -0.0011620005 -0.0025468202 -0.0069667578 0.0060275767 -2225.5057 0 Loop time of 1.01162 on 1 procs for 350 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 = -2225.50506602 -2225.50571339 -2225.50571339 Force two-norm initial, final = 1.91472 2.87036e-05 Force max component initial, final = 1.30033 6.62989e-06 Final line search alpha, max atom move = 1 6.62989e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72745 | 0.72745 | 0.72745 | 0.0 | 71.91 Neigh | 0.099595 | 0.099595 | 0.099595 | 0.0 | 9.85 Comm | 0.067061 | 0.067061 | 0.067061 | 0.0 | 6.63 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.04 Other | | 0.117 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60162 ave 60162 max 60162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60162 Ave neighs/atom = 518.638 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9311 -2225.4005 -2225.4005 550.47855 -891.06495 1090.8198 1451.6808 -2225.4005 0 9400 -2225.4012 -2225.4012 5.1844711 61.015389 -34.882794 -10.579181 -2225.4012 0 9500 -2225.4012 -2225.4012 2.9222346 5.2556577 -3.4877928 6.9988389 -2225.4012 0 9600 -2225.4012 -2225.4012 0.77861457 0.32270356 0.17448441 1.8386558 -2225.4012 0 9700 -2225.4012 -2225.4012 0.001791009 0.02028118 -0.010993627 -0.0039145259 -2225.4012 0 9800 -2225.4012 -2225.4012 -0.00057913359 -0.00053370209 -0.0007108333 -0.00049286538 -2225.4012 0 9900 -2225.4012 -2225.4012 -7.4433688e-06 -1.7350311e-05 -9.9582087e-06 4.9784139e-06 -2225.4012 0 9972 -2225.4012 -2225.4012 -3.9514521e-07 -1.0280737e-06 -1.2020009e-07 -3.7161836e-08 -2225.4012 0 Loop time of 2.30062 on 1 procs for 661 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 = -2225.40046808 -2225.40118363 -2225.40118363 Force two-norm initial, final = 1.96907 1.31487e-09 Force max component initial, final = 1.37585 9.74435e-10 Final line search alpha, max atom move = 1 9.74435e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6838 | 1.6838 | 1.6838 | 0.0 | 73.19 Neigh | 0.2687 | 0.2687 | 0.2687 | 0.0 | 11.68 Comm | 0.079911 | 0.079911 | 0.079911 | 0.0 | 3.47 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.03 Other | | 0.2672 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60162 ave 60162 max 60162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60162 Ave neighs/atom = 518.638 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9972 -2225.2909 -2225.2909 577.74869 -866.10278 1076.35 1522.9988 -2225.2909 0 10000 -2225.2916 -2225.2916 91.91595 -43.703221 57.756039 261.69503 -2225.2916 0 10100 -2225.2916 -2225.2916 -4.5808676 7.6707131 -2.102105 -19.311211 -2225.2916 0 10200 -2225.2916 -2225.2916 -0.53168103 -4.3815599 3.1587245 -0.37220773 -2225.2916 0 10300 -2225.2916 -2225.2916 0.11200816 -0.86919728 1.5698376 -0.36461581 -2225.2916 0 10400 -2225.2916 -2225.2916 -1.2478271 -1.055809 -1.881175 -0.80649715 -2225.2916 0 10469 -2225.2916 -2225.2916 0.042311017 -0.019843016 0.20217772 -0.055401655 -2225.2916 0 Loop time of 1.86469 on 1 procs for 497 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 = -2225.29085507 -2225.29163356 -2225.29163356 Force two-norm initial, final = 2.00494 0.000217939 Force max component initial, final = 1.44348 0.000191622 Final line search alpha, max atom move = 1 0.000191622 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3908 | 1.3908 | 1.3908 | 0.0 | 74.59 Neigh | 0.21218 | 0.21218 | 0.21218 | 0.0 | 11.38 Comm | 0.046148 | 0.046148 | 0.046148 | 0.0 | 2.47 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.03 Other | | 0.2148 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 Neighbor list builds = 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 : 10469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10469 -2225.177 -2225.177 600.93192 -840.81306 1060.1659 1583.4429 -2225.177 0 10500 -2225.1778 -2225.1778 40.154558 2.1594261 84.327777 33.976472 -2225.1778 0 10600 -2225.1779 -2225.1779 9.44541 -11.727703 25.48655 14.577382 -2225.1779 0 10700 -2225.1779 -2225.1779 4.7695752 5.7958213 2.372402 6.1405024 -2225.1779 0 10800 -2225.1779 -2225.1779 -1.4350971 3.519892 -4.5517867 -3.2733966 -2225.1779 0 10900 -2225.1779 -2225.1779 0.02500201 0.062858138 -0.017389673 0.029537565 -2225.1779 0 10989 -2225.1779 -2225.1779 0.023196593 -0.01612008 0.0027235166 0.082986342 -2225.1779 0 Loop time of 1.26877 on 1 procs for 520 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 = -2225.17702599 -2225.17786127 -2225.17786127 Force two-norm initial, final = 2.03369 8.07536e-05 Force max component initial, final = 1.50082 7.86554e-05 Final line search alpha, max atom move = 1 7.86554e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91582 | 0.91582 | 0.91582 | 0.0 | 72.18 Neigh | 0.15115 | 0.15115 | 0.15115 | 0.0 | 11.91 Comm | 0.05403 | 0.05403 | 0.05403 | 0.0 | 4.26 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.04 Other | | 0.1471 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 Neighbor list builds = 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 : 10989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10989 -2225.06 -2225.06 771.38875 -686.37911 1105.7524 1894.793 -2225.06 0 11000 -2225.0608 -2225.0608 -314.24853 -355.29309 -373.93935 -213.51315 -2225.0608 0 11100 -2225.061 -2225.061 -3.2382366 1.0762262 -7.8889752 -2.9019609 -2225.061 0 11200 -2225.061 -2225.061 -9.7192195 -2.6681029 -12.139137 -14.350418 -2225.061 0 11300 -2225.061 -2225.061 0.18665625 -1.1127861 -0.84977484 2.5225297 -2225.061 0 11400 -2225.061 -2225.061 -0.12846548 -0.14206532 -0.1943924 -0.048938712 -2225.061 0 11496 -2225.061 -2225.061 -0.0018681479 -0.00059343442 0.0060730893 -0.011084099 -2225.061 0 Loop time of 1.87991 on 1 procs for 507 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.06004185 -2225.06101175 -2225.06101175 Force two-norm initial, final = 2.23783 2.56401e-05 Force max component initial, final = 1.79598 1.0506e-05 Final line search alpha, max atom move = 1 1.0506e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4323 | 1.4323 | 1.4323 | 0.0 | 76.19 Neigh | 0.20884 | 0.20884 | 0.20884 | 0.0 | 11.11 Comm | 0.080009 | 0.080009 | 0.080009 | 0.0 | 4.26 Output | 0.0083351 | 0.0083351 | 0.0083351 | 0.0 | 0.44 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.03 Other | | 0.1499 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7933 ave 7933 max 7933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11496 -2224.9407 -2224.9407 634.04051 -789.25531 1020.4372 1670.9396 -2224.9407 0 11500 -2224.9409 -2224.9409 -1281.9895 -2337.8923 -1506.5686 -1.5076511 -2224.9409 0 11600 -2224.9416 -2224.9416 39.771094 -15.473811 28.296684 106.49041 -2224.9416 0 11700 -2224.9416 -2224.9416 -1.7500414 -2.1281217 -1.4870892 -1.6349133 -2224.9416 0 11800 -2224.9416 -2224.9416 0.17791967 -0.053276088 0.63541037 -0.048375287 -2224.9416 0 11900 -2224.9416 -2224.9416 -0.023864169 -0.18989434 -0.046023319 0.16432516 -2224.9416 0 12000 -2224.9416 -2224.9416 -0.015547027 -0.004605391 -0.080297985 0.038262295 -2224.9416 0 12100 -2224.9416 -2224.9416 -0.011651712 -0.016515223 0.0025406577 -0.020980572 -2224.9416 0 12200 -2224.9416 -2224.9416 -0.00061258873 -0.071286848 0.047257934 0.022191148 -2224.9416 0 12300 -2224.9416 -2224.9416 1.753774e-05 6.4235294e-05 6.9582142e-05 -8.1204215e-05 -2224.9416 0 12378 -2224.9416 -2224.9416 3.3794519e-07 1.0429453e-06 -1.9828058e-06 1.9536961e-06 -2224.9416 0 Loop time of 3.2495 on 1 procs for 882 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.94065891 -2224.94157575 -2224.94157575 Force two-norm initial, final = 2.066 2.85388e-09 Force max component initial, final = 1.58387 1.8795e-09 Final line search alpha, max atom move = 1 1.8795e-09 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4626 | 2.4626 | 2.4626 | 0.0 | 75.78 Neigh | 0.32431 | 0.32431 | 0.32431 | 0.0 | 9.98 Comm | 0.10618 | 0.10618 | 0.10618 | 0.0 | 3.27 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.03 Other | | 0.3551 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 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 : 12378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12378 -2224.8191 -2224.8191 645.83048 -763.51593 999.2651 1701.7423 -2224.8191 0 12400 -2224.82 -2224.82 -309.32221 -545.94198 -529.97188 147.94723 -2224.82 0 12500 -2224.8201 -2224.8201 12.148718 18.871516 -12.354343 29.928982 -2224.8201 0 12600 -2224.8201 -2224.8201 0.98804461 -2.6314968 1.7028084 3.8928223 -2224.8201 0 12700 -2224.8201 -2224.8201 -0.0029435832 -0.011716656 0.057765868 -0.054879962 -2224.8201 0 12712 -2224.8201 -2224.8201 -0.077907037 0.30309851 0.033986129 -0.57080575 -2224.8201 0 Loop time of 1.35595 on 1 procs for 334 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 = -2224.81913804 -2224.82008359 -2224.82008359 Force two-norm initial, final = 2.07285 0.00062429 Force max component initial, final = 1.61312 0.000541074 Final line search alpha, max atom move = 1 0.000541074 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98821 | 0.98821 | 0.98821 | 0.0 | 72.88 Neigh | 0.17147 | 0.17147 | 0.17147 | 0.0 | 12.65 Comm | 0.042263 | 0.042263 | 0.042263 | 0.0 | 3.12 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.03 Other | | 0.1534 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 Neighbor list builds = 84 Dangerous builds = 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 : 12712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12712 -2224.6962 -2224.6962 654.13342 -737.47762 976.81981 1723.0581 -2224.6962 0 12800 -2224.6972 -2224.6972 6.243683 -1.5635964 8.6481001 11.646545 -2224.6972 0 12900 -2224.6972 -2224.6972 -6.7285532 -12.973343 -3.4847206 -3.7275963 -2224.6972 0 13000 -2224.6972 -2224.6972 -0.047562917 0.64482616 -0.64809272 -0.1394222 -2224.6972 0 13100 -2224.6972 -2224.6972 0.087189888 0.4649357 -1.0106976 0.80733151 -2224.6972 0 13146 -2224.6972 -2224.6972 -0.044222222 0.039484493 0.054417652 -0.22656881 -2224.6972 0 Loop time of 1.73987 on 1 procs for 434 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 = -2224.69621437 -2224.69717923 -2224.69717923 Force two-norm initial, final = 2.07219 0.00029743 Force max component initial, final = 1.63338 0.000214775 Final line search alpha, max atom move = 1 0.000214775 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0892 | 1.0892 | 1.0892 | 0.0 | 62.60 Neigh | 0.3263 | 0.3263 | 0.3263 | 0.0 | 18.75 Comm | 0.10673 | 0.10673 | 0.10673 | 0.0 | 6.13 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.012725 | 0.012725 | 0.012725 | 0.0 | 0.73 Other | | 0.2048 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 112 Dangerous builds = 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 : 13146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13146 -2224.5725 -2224.5725 716.21954 -621.44222 956.37119 1813.7297 -2224.5725 0 13200 -2224.5735 -2224.5735 37.148392 22.622003 60.84516 27.978013 -2224.5735 0 13300 -2224.5735 -2224.5735 3.4882446 3.2118113 3.3362562 3.9166664 -2224.5735 0 13400 -2224.5735 -2224.5735 -2.6931567 -2.4674857 -3.8388695 -1.773115 -2224.5735 0 13500 -2224.5735 -2224.5735 -0.19611708 -0.19667636 -0.20981651 -0.18185838 -2224.5735 0 13541 -2224.5735 -2224.5735 0.17682165 0.13530405 0.22420947 0.17095143 -2224.5735 0 Loop time of 1.59056 on 1 procs for 395 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.57253849 -2224.57354257 -2224.57354257 Force two-norm initial, final = 2.10042 0.000312368 Force max component initial, final = 1.71939 0.000212552 Final line search alpha, max atom move = 1 0.000212552 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2191 | 1.2191 | 1.2191 | 0.0 | 76.65 Neigh | 0.21498 | 0.21498 | 0.21498 | 0.0 | 13.52 Comm | 0.063897 | 0.063897 | 0.063897 | 0.0 | 4.02 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.03 Other | | 0.09199 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 112 Dangerous builds = 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 : 13541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13541 -2224.4488 -2224.4488 661.20195 -686.68113 928.39306 1741.8939 -2224.4488 0 13600 -2224.4498 -2224.4498 -34.037152 40.786032 -66.421921 -76.475566 -2224.4498 0 13700 -2224.4498 -2224.4498 -4.7709509 1.9337653 -8.9492832 -7.2973347 -2224.4498 0 13800 -2224.4498 -2224.4498 0.77771315 0.98242523 0.045635069 1.3050791 -2224.4498 0 13900 -2224.4498 -2224.4498 0.36187693 0.12693999 0.59633193 0.36235889 -2224.4498 0 14000 -2224.4498 -2224.4498 0.037113273 0.31718266 -0.44997222 0.24412938 -2224.4498 0 14034 -2224.4498 -2224.4498 0.040483927 0.14701938 -0.1349067 0.1093391 -2224.4498 0 Loop time of 1.86754 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 = -2224.44881875 -2224.44979696 -2224.44979696 Force two-norm initial, final = 2.05183 0.000216115 Force max component initial, final = 1.65136 0.000139387 Final line search alpha, max atom move = 1 0.000139387 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4453 | 1.4453 | 1.4453 | 0.0 | 77.39 Neigh | 0.18597 | 0.18597 | 0.18597 | 0.0 | 9.96 Comm | 0.076284 | 0.076284 | 0.076284 | 0.0 | 4.08 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.03 Other | | 0.1592 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14034 -2224.3254 -2224.3254 698.29958 -623.4386 955.35436 1762.983 -2224.3254 0 14100 -2224.3264 -2224.3264 -18.076618 -49.207629 -1.4240858 -3.5981377 -2224.3264 0 14200 -2224.3264 -2224.3264 -9.0648703 -10.576686 -4.4120554 -12.20587 -2224.3264 0 14300 -2224.3264 -2224.3264 0.062476654 0.86612665 1.3437835 -2.0224802 -2224.3264 0 14400 -2224.3264 -2224.3264 -0.10486527 -0.47176723 0.32656237 -0.16939095 -2224.3264 0 14421 -2224.3264 -2224.3264 -0.0079257671 -0.14896444 0.064593251 0.060593887 -2224.3264 0 Loop time of 1.44776 on 1 procs for 387 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 = -2224.32540301 -2224.32638932 -2224.32638932 Force two-norm initial, final = 2.06122 0.000208339 Force max component initial, final = 1.67141 0.000141236 Final line search alpha, max atom move = 1 0.000141236 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0429 | 1.0429 | 1.0429 | 0.0 | 72.04 Neigh | 0.20762 | 0.20762 | 0.20762 | 0.0 | 14.34 Comm | 0.071817 | 0.071817 | 0.071817 | 0.0 | 4.96 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.03 Other | | 0.1249 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 Neighbor list builds = 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 : 14421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14421 -2224.2028 -2224.2028 656.81806 -636.37539 875.70592 1731.1237 -2224.2028 0 14500 -2224.2038 -2224.2038 61.768093 62.873611 18.204549 104.22612 -2224.2038 0 14600 -2224.2038 -2224.2038 0.48361555 4.9056918 -0.51198583 -2.9428593 -2224.2038 0 14700 -2224.2038 -2224.2038 -0.95333214 -2.7483754 -1.0736994 0.96207844 -2224.2038 0 14800 -2224.2038 -2224.2038 0.10840615 0.076376458 0.16512118 0.083720811 -2224.2038 0 14900 -2224.2038 -2224.2038 0.0071111932 0.042766908 0.025268899 -0.046702227 -2224.2038 0 15000 -2224.2038 -2224.2038 6.0466658e-06 1.4986376e-05 4.173385e-06 -1.0197636e-06 -2224.2038 0 15100 -2224.2038 -2224.2038 7.5834142e-07 1.6287267e-05 -1.0622724e-06 -1.294997e-05 -2224.2038 0 15141 -2224.2038 -2224.2038 3.7394835e-07 5.00573e-07 1.3161608e-06 -6.9488871e-07 -2224.2038 0 Loop time of 2.63049 on 1 procs for 720 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 = -2224.20283599 -2224.20379614 -2224.20379614 Force two-norm initial, final = 2.00675 1.55125e-09 Force max component initial, final = 1.64127 1.24787e-09 Final line search alpha, max atom move = 1 1.24787e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8893 | 1.8893 | 1.8893 | 0.0 | 71.82 Neigh | 0.32588 | 0.32588 | 0.32588 | 0.0 | 12.39 Comm | 0.12254 | 0.12254 | 0.12254 | 0.0 | 4.66 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.03 Other | | 0.2917 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 142 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 : 15141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15141 -2224.0815 -2224.0815 689.06481 -596.89342 924.92356 1739.1643 -2224.0815 0 15200 -2224.0824 -2224.0824 -1.3603828 -18.306084 43.508645 -29.283709 -2224.0824 0 15300 -2224.0824 -2224.0824 2.833454 -1.0174554 10.348096 -0.83027873 -2224.0824 0 15400 -2224.0824 -2224.0824 -0.50932544 -2.7688255 1.3325028 -0.091653571 -2224.0824 0 15500 -2224.0824 -2224.0824 -0.8822611 -1.5024068 -0.91673828 -0.22763824 -2224.0824 0 15600 -2224.0824 -2224.0824 0.057100901 0.084503119 0.058985376 0.027814207 -2224.0824 0 15700 -2224.0824 -2224.0824 0.012155603 0.021851321 0.040915988 -0.026300502 -2224.0824 0 15800 -2224.0824 -2224.0824 0.0033346963 0.011294787 0.0050830288 -0.0063737272 -2224.0824 0 Loop time of 2.36339 on 1 procs for 659 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 = -2224.08148756 -2224.0824424 -2224.0824424 Force two-norm initial, final = 2.02108 1.90937e-05 Force max component initial, final = 1.64895 1.07096e-05 Final line search alpha, max atom move = 1 1.07096e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8679 | 1.8679 | 1.8679 | 0.0 | 79.03 Neigh | 0.218 | 0.218 | 0.218 | 0.0 | 9.22 Comm | 0.088814 | 0.088814 | 0.088814 | 0.0 | 3.76 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.03 Other | | 0.1877 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15800 -2223.962 -2223.962 699.66872 -543.77776 871.03914 1771.7448 -2223.962 0 15900 -2223.9629 -2223.9629 -34.989164 81.278614 -165.85383 -20.392279 -2223.9629 0 16000 -2223.9629 -2223.9629 0.54483249 -2.5105881 2.4694867 1.6755989 -2223.9629 0 16100 -2223.9629 -2223.9629 -0.07006276 0.54547598 -0.065649398 -0.69001487 -2223.9629 0 16200 -2223.9629 -2223.9629 -0.40991173 -0.47894917 1.1366782 -1.8874642 -2223.9629 0 16300 -2223.9629 -2223.9629 -0.25728587 -0.35908151 -0.27866669 -0.13410942 -2223.9629 0 16400 -2223.9629 -2223.9629 -0.15958044 -0.33301236 -0.080665939 -0.065063025 -2223.9629 0 16415 -2223.9629 -2223.9629 0.12435737 -0.010896768 0.25048888 0.13348001 -2223.9629 0 Loop time of 2.18006 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 = -2223.96196192 -2223.96290816 -2223.96290816 Force two-norm initial, final = 2.01002 0.00029357 Force max component initial, final = 1.6799 0.00023751 Final line search alpha, max atom move = 1 0.00023751 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6645 | 1.6645 | 1.6645 | 0.0 | 76.35 Neigh | 0.11218 | 0.11218 | 0.11218 | 0.0 | 5.15 Comm | 0.12471 | 0.12471 | 0.12471 | 0.0 | 5.72 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.04 Other | | 0.2778 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 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 : 16415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16415 -2223.8445 -2223.8445 651.5758 -557.23286 818.33178 1693.6285 -2223.8445 0 16500 -2223.8454 -2223.8454 -32.272292 -111.24293 25.809818 -11.383769 -2223.8454 0 16600 -2223.8454 -2223.8454 1.3848618 1.5125456 0.39600755 2.2460322 -2223.8454 0 16700 -2223.8454 -2223.8454 -0.36925131 -1.4284056 2.1444072 -1.8237556 -2223.8454 0 16800 -2223.8454 -2223.8454 0.087012441 -1.3380762 0.12436255 1.4747509 -2223.8454 0 16900 -2223.8454 -2223.8454 -0.08763462 -0.52317001 -0.028842214 0.28910836 -2223.8454 0 17000 -2223.8454 -2223.8454 0.046929932 -0.069456434 0.17846355 0.031782679 -2223.8454 0 17100 -2223.8454 -2223.8454 0.0017767191 -0.022623439 0.05391418 -0.025960584 -2223.8454 0 17200 -2223.8454 -2223.8454 -2.1376992e-05 -5.7394898e-05 -4.5496566e-05 3.8760488e-05 -2223.8454 0 17300 -2223.8454 -2223.8454 -1.1496267e-07 6.1559252e-07 -5.9495634e-07 -3.6552417e-07 -2223.8454 0 17334 -2223.8454 -2223.8454 -1.1930264e-08 -7.0857656e-09 -7.1032587e-08 4.232756e-08 -2223.8454 0 Loop time of 3.19704 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 = -2223.84450608 -2223.84541731 -2223.84541731 Force two-norm initial, final = 1.92838 1.13059e-10 Force max component initial, final = 1.6059 6.73547e-11 Final line search alpha, max atom move = 1 6.73547e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4626 | 2.4626 | 2.4626 | 0.0 | 77.03 Neigh | 0.24277 | 0.24277 | 0.24277 | 0.0 | 7.59 Comm | 0.090722 | 0.090722 | 0.090722 | 0.0 | 2.84 Output | 0.016354 | 0.016354 | 0.016354 | 0.0 | 0.51 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.04 Other | | 0.3835 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 98 Dangerous builds = 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 : 17334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17334 -2223.7295 -2223.7295 696.11602 -496.65007 766.59835 1818.3998 -2223.7295 0 17400 -2223.7304 -2223.7304 280.99833 554.004 103.46814 185.52287 -2223.7304 0 17500 -2223.7304 -2223.7304 1.6185999 -8.2630075 13.487594 -0.36878706 -2223.7304 0 17600 -2223.7304 -2223.7304 2.0537412 -0.86107266 7.4293962 -0.40710002 -2223.7304 0 17700 -2223.7304 -2223.7304 -0.34725364 -6.630879 0.56588615 5.0232319 -2223.7304 0 17791 -2223.7304 -2223.7304 -0.013081784 -0.0032926333 -0.0057623047 -0.030190413 -2223.7304 0 Loop time of 1.76205 on 1 procs for 457 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 = -2223.72951309 -2223.7304183 -2223.7304183 Force two-norm initial, final = 1.99382 4.57311e-05 Force max component initial, final = 1.72427 2.86274e-05 Final line search alpha, max atom move = 1 2.86274e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1839 | 1.1839 | 1.1839 | 0.0 | 67.19 Neigh | 0.35344 | 0.35344 | 0.35344 | 0.0 | 20.06 Comm | 0.059228 | 0.059228 | 0.059228 | 0.0 | 3.36 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.03 Other | | 0.1648 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 115 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 : 17791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17791 -2223.6174 -2223.6174 605.86676 -513.06571 732.87859 1597.7874 -2223.6174 0 17800 -2223.618 -2223.618 739.34811 887.03605 910.38476 420.62353 -2223.618 0 17900 -2223.6182 -2223.6182 -0.86928119 -4.4355639 5.0162358 -3.1885154 -2223.6182 0 18000 -2223.6182 -2223.6182 -0.38737783 -3.0018506 0.6445539 1.1951632 -2223.6182 0 18100 -2223.6182 -2223.6182 0.55376285 0.7983653 -1.854586 2.7175093 -2223.6182 0 18200 -2223.6182 -2223.6182 -0.041302451 0.35865426 -0.33962582 -0.14293579 -2223.6182 0 18300 -2223.6182 -2223.6182 0.00773404 0.00877122 0.0071423135 0.0072885866 -2223.6182 0 18400 -2223.6182 -2223.6182 -0.00012127538 0.0078682922 -0.0030476918 -0.0051844265 -2223.6182 0 18445 -2223.6182 -2223.6182 -0.000347576 -0.0011520104 0.0044168069 -0.0043075244 -2223.6182 0 Loop time of 2.42156 on 1 procs for 654 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.61740759 -2223.61821881 -2223.61821881 Force two-norm initial, final = 1.80337 6.96628e-06 Force max component initial, final = 1.51514 4.18843e-06 Final line search alpha, max atom move = 1 4.18843e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7997 | 1.7997 | 1.7997 | 0.0 | 74.32 Neigh | 0.29064 | 0.29064 | 0.29064 | 0.0 | 12.00 Comm | 0.073739 | 0.073739 | 0.073739 | 0.0 | 3.05 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.03 Other | | 0.2564 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 112 Dangerous builds = 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 : 18445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18445 -2223.5082 -2223.5082 590.50138 -489.41522 703.49956 1557.4198 -2223.5082 0 18500 -2223.509 -2223.509 -15.808829 17.111516 -39.209898 -25.328105 -2223.509 0 18600 -2223.509 -2223.509 2.8930242 0.077988329 17.285328 -8.6842438 -2223.509 0 18700 -2223.509 -2223.509 1.0630611 -1.0308002 1.4578597 2.7621237 -2223.509 0 18800 -2223.509 -2223.509 -0.022427679 -0.017077928 -0.026512054 -0.023693053 -2223.509 0 18801 -2223.509 -2223.509 0.013986066 0.097846202 -0.058498614 0.0026106104 -2223.509 0 Loop time of 1.40524 on 1 procs for 356 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.50821146 -2223.50898106 -2223.50898106 Force two-norm initial, final = 1.75111 0.000108743 Force max component initial, final = 1.47691 9.27925e-05 Final line search alpha, max atom move = 1 9.27925e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0592 | 1.0592 | 1.0592 | 0.0 | 75.37 Neigh | 0.16577 | 0.16577 | 0.16577 | 0.0 | 11.80 Comm | 0.055405 | 0.055405 | 0.055405 | 0.0 | 3.94 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.03 Other | | 0.1243 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 98 Dangerous builds = 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 : 18801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18801 -2223.4022 -2223.4022 573.64641 -465.94064 673.78748 1513.0924 -2223.4022 0 18900 -2223.403 -2223.403 -12.558692 -3.9295048 -28.608586 -5.1379862 -2223.403 0 19000 -2223.403 -2223.403 3.9043024 16.24686 -16.352576 11.818624 -2223.403 0 19100 -2223.403 -2223.403 -1.2870002 -1.5842132 -0.35163058 -1.9251569 -2223.403 0 19200 -2223.403 -2223.403 0.77602538 -1.7929375 4.6576437 -0.53663008 -2223.403 0 19300 -2223.403 -2223.403 -0.6586816 -1.0836173 -0.83617511 -0.05625241 -2223.403 0 19400 -2223.403 -2223.403 -3.5641688e-05 -6.5305181e-05 -4.8962407e-05 7.3425226e-06 -2223.403 0 19463 -2223.403 -2223.403 1.6409921e-06 2.3492228e-06 2.5589727e-06 1.4780895e-08 -2223.403 0 Loop time of 2.36699 on 1 procs for 662 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.40224446 -2223.40297938 -2223.40297938 Force two-norm initial, final = 1.69537 3.3169e-09 Force max component initial, final = 1.43492 2.42682e-09 Final line search alpha, max atom move = 1 2.42682e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8748 | 1.8748 | 1.8748 | 0.0 | 79.20 Neigh | 0.18002 | 0.18002 | 0.18002 | 0.0 | 7.61 Comm | 0.044786 | 0.044786 | 0.044786 | 0.0 | 1.89 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.04 Other | | 0.2664 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7936 ave 7936 max 7936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 94 Dangerous builds = 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 : 19463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19463 -2223.2998 -2223.2998 555.21136 -442.81942 643.56996 1464.8835 -2223.2998 0 19500 -2223.3005 -2223.3005 16.593118 14.824867 -2.997964 37.95245 -2223.3005 0 19600 -2223.3005 -2223.3005 6.0751451 14.714718 1.2840463 2.2266706 -2223.3005 0 19700 -2223.3005 -2223.3005 0.99058158 0.66224524 1.3616936 0.94780589 -2223.3005 0 19797 -2223.3005 -2223.3005 0.11152435 -0.32374543 -0.12249864 0.7808171 -2223.3005 0 Loop time of 1.31715 on 1 procs for 334 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.29982834 -2223.30050781 -2223.30050781 Force two-norm initial, final = 1.6362 0.000826304 Force max component initial, final = 1.38925 0.000740497 Final line search alpha, max atom move = 1 0.000740497 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.885 | 0.885 | 0.885 | 0.0 | 67.19 Neigh | 0.27893 | 0.27893 | 0.27893 | 0.0 | 21.18 Comm | 0.054731 | 0.054731 | 0.054731 | 0.0 | 4.16 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.03 Other | | 0.09799 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19797 -2223.2011 -2223.2011 535.84885 -420.30732 613.42813 1414.4257 -2223.2011 0 19800 -2223.2012 -2223.2012 504.7676 237.51492 125.96409 1150.8238 -2223.2012 0 19900 -2223.2017 -2223.2017 12.437099 18.972824 -22.58235 40.920823 -2223.2017 0 20000 -2223.2017 -2223.2017 -6.0722352 -19.658445 -1.537002 2.9787412 -2223.2017 0 20100 -2223.2017 -2223.2017 -0.63508386 -1.1584893 -0.36267063 -0.3840916 -2223.2017 0 20200 -2223.2017 -2223.2017 0.000632418 0.0039012785 -0.0012272657 -0.00077675874 -2223.2017 0 20300 -2223.2017 -2223.2017 0.00066971501 0.00019754393 0.00067185715 0.001139744 -2223.2017 0 20400 -2223.2017 -2223.2017 4.5914994e-05 8.3980308e-05 2.9786512e-05 2.3978162e-05 -2223.2017 0 20452 -2223.2017 -2223.2017 5.446588e-06 5.1622902e-06 4.5181373e-06 6.6593366e-06 -2223.2017 0 Loop time of 2.36935 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 = -2223.20108903 -2223.20172138 -2223.20172138 Force two-norm initial, final = 1.57521 9.19194e-09 Force max component initial, final = 1.34144 6.31566e-09 Final line search alpha, max atom move = 1 6.31566e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8112 | 1.8112 | 1.8112 | 0.0 | 76.44 Neigh | 0.19459 | 0.19459 | 0.19459 | 0.0 | 8.21 Comm | 0.13625 | 0.13625 | 0.13625 | 0.0 | 5.75 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.04 Other | | 0.2263 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59966 ave 59966 max 59966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59966 Ave neighs/atom = 516.948 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 : 20452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20452 -2223.1062 -2223.1062 515.12992 -397.40701 583.40393 1359.3928 -2223.1062 0 20500 -2223.1068 -2223.1068 -1.9222396 -8.5263906 8.0997591 -5.3400873 -2223.1068 0 20600 -2223.1068 -2223.1068 -7.5193502 -0.045624516 -0.41757652 -22.09485 -2223.1068 0 20700 -2223.1068 -2223.1068 -0.75716808 0.99717572 -2.8603378 -0.40834218 -2223.1068 0 20800 -2223.1068 -2223.1068 0.046114791 -0.13301199 -0.11184639 0.38320276 -2223.1068 0 20900 -2223.1068 -2223.1068 0.0017801993 -0.0010517601 -0.042197703 0.048590061 -2223.1068 0 20924 -2223.1068 -2223.1068 0.069713867 0.046234542 0.080455852 0.082451206 -2223.1068 0 Loop time of 1.80837 on 1 procs for 472 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.10623316 -2223.10681755 -2223.10681755 Force two-norm initial, final = 1.51026 0.000118037 Force max component initial, final = 1.28928 7.81984e-05 Final line search alpha, max atom move = 1 7.81984e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2817 | 1.2817 | 1.2817 | 0.0 | 70.88 Neigh | 0.23838 | 0.23838 | 0.23838 | 0.0 | 13.18 Comm | 0.091844 | 0.091844 | 0.091844 | 0.0 | 5.08 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.03 Other | | 0.1957 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59942 ave 59942 max 59942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59942 Ave neighs/atom = 516.741 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20924 -2223.0154 -2223.0154 493.56321 -375.0366 553.24522 1302.481 -2223.0154 0 21000 -2223.016 -2223.016 -15.354356 -1.6772633 -4.4738897 -39.911915 -2223.016 0 21100 -2223.016 -2223.016 6.3869054 12.032165 2.8296792 4.2988726 -2223.016 0 21200 -2223.016 -2223.016 2.7719926 3.8850341 0.25738462 4.173559 -2223.016 0 21300 -2223.016 -2223.016 -0.37848696 0.45283395 -0.71321996 -0.87507487 -2223.016 0 21400 -2223.016 -2223.016 0.017934857 0.10164584 -0.025238089 -0.02260318 -2223.016 0 21480 -2223.016 -2223.016 0.0001373043 0.00018540534 0.00038883042 -0.00016232286 -2223.016 0 Loop time of 1.97 on 1 procs for 556 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 = -2223.01543837 -2223.01597465 -2223.01597465 Force two-norm initial, final = 1.4437 5.29155e-07 Force max component initial, final = 1.23534 3.68795e-07 Final line search alpha, max atom move = 1 3.68795e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5213 | 1.5213 | 1.5213 | 0.0 | 77.22 Neigh | 0.19093 | 0.19093 | 0.19093 | 0.0 | 9.69 Comm | 0.053092 | 0.053092 | 0.053092 | 0.0 | 2.70 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.03 Other | | 0.2039 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59919 ave 59919 max 59919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59919 Ave neighs/atom = 516.543 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 : 21480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21480 -2222.9289 -2222.9289 527.75856 -339.60852 602.31388 1320.5703 -2222.9289 0 21500 -2222.9294 -2222.9294 90.926247 135.45909 25.930174 111.38948 -2222.9294 0 21600 -2222.9294 -2222.9294 1.3367545 5.1783436 -16.299483 15.131403 -2222.9294 0 21700 -2222.9294 -2222.9294 -0.7595838 -0.66086043 -0.76397374 -0.85391721 -2222.9294 0 21800 -2222.9294 -2222.9294 -6.3057799 -5.9842888 -4.6139824 -8.3190684 -2222.9294 0 21900 -2222.9294 -2222.9294 0.0036034478 0.0069298106 -0.0035976004 0.0074781333 -2222.9294 0 22000 -2222.9294 -2222.9294 -5.7999161e-07 -0.00019397146 0.00019076934 1.4621502e-06 -2222.9294 0 22027 -2222.9294 -2222.9294 4.9881067e-05 2.3664638e-05 7.7528554e-05 4.8450009e-05 -2222.9294 0 Loop time of 2.01989 on 1 procs for 547 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.92891925 -2222.92943188 -2222.92943188 Force two-norm initial, final = 1.46407 8.9672e-08 Force max component initial, final = 1.25253 7.35359e-08 Final line search alpha, max atom move = 1 7.35359e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4895 | 1.4895 | 1.4895 | 0.0 | 73.74 Neigh | 0.26853 | 0.26853 | 0.26853 | 0.0 | 13.29 Comm | 0.054732 | 0.054732 | 0.054732 | 0.0 | 2.71 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.03 Other | | 0.2063 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7937 ave 7937 max 7937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59904 ave 59904 max 59904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59904 Ave neighs/atom = 516.414 Neighbor list builds = 109 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22027 -2222.8468 -2222.8468 447.2475 -330.96023 492.10055 1180.6022 -2222.8468 0 22100 -2222.8473 -2222.8473 -11.200698 -26.533169 3.5906901 -10.659615 -2222.8473 0 22200 -2222.8473 -2222.8473 0.67237922 0.61454711 0.79505672 0.60753383 -2222.8473 0 22300 -2222.8473 -2222.8473 0.35566555 0.7099192 -0.15596017 0.51303764 -2222.8473 0 22400 -2222.8473 -2222.8473 0.12096574 0.19276795 -0.057696412 0.22782569 -2222.8473 0 22500 -2222.8473 -2222.8473 0.0098808679 0.013083939 -0.0067994048 0.02335807 -2222.8473 0 22508 -2222.8473 -2222.8473 -0.00019071508 -0.00053807225 -0.00044172037 0.00040764738 -2222.8473 0 Loop time of 1.77278 on 1 procs for 481 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.84682895 -2222.84727 -2222.84727 Force two-norm initial, final = 1.3034 3.50658e-06 Force max component initial, final = 1.11981 8.75577e-07 Final line search alpha, max atom move = 1 8.75577e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3109 | 1.3109 | 1.3109 | 0.0 | 73.95 Neigh | 0.23514 | 0.23514 | 0.23514 | 0.0 | 13.26 Comm | 0.065758 | 0.065758 | 0.065758 | 0.0 | 3.71 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.03 Other | | 0.1603 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7937 ave 7937 max 7937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59904 ave 59904 max 59904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59904 Ave neighs/atom = 516.414 Neighbor list builds = 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 : 22508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22508 -2222.7692 -2222.7692 423.0773 -309.34241 461.74809 1116.8262 -2222.7692 0 22600 -2222.7696 -2222.7696 0.62227196 0.3376687 0.82264656 0.70650063 -2222.7696 0 22700 -2222.7696 -2222.7696 -1.265846 -3.6187471 1.9070417 -2.0858327 -2222.7696 0 22800 -2222.7696 -2222.7696 -1.1902864 -2.4099827 -0.63929742 -0.52157901 -2222.7696 0 22899 -2222.7696 -2222.7696 0.01077357 -0.24378177 0.16071307 0.11538942 -2222.7696 0 Loop time of 1.53751 on 1 procs for 391 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.76920765 -2222.76960263 -2222.76960263 Force two-norm initial, final = 1.23091 0.000299363 Force max component initial, final = 1.05935 0.000231242 Final line search alpha, max atom move = 1 0.000231242 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0638 | 1.0638 | 1.0638 | 0.0 | 69.19 Neigh | 0.26577 | 0.26577 | 0.26577 | 0.0 | 17.29 Comm | 0.06183 | 0.06183 | 0.06183 | 0.0 | 4.02 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.03 Other | | 0.1456 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59904 ave 59904 max 59904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59904 Ave neighs/atom = 516.414 Neighbor list builds = 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 : 22899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22899 -2222.6963 -2222.6963 417.04349 -259.39999 438.94674 1071.5837 -2222.6963 0 22900 -2222.6963 -2222.6963 -275.29108 -401.90895 -211.64391 -212.3204 -2222.6963 0 23000 -2222.6966 -2222.6966 -22.246086 -14.274268 -29.614067 -22.849922 -2222.6966 0 23100 -2222.6966 -2222.6966 -0.74304222 -1.1131076 -1.7178309 0.60181181 -2222.6966 0 23200 -2222.6966 -2222.6966 0.35013866 -1.0091903 1.786261 0.27334527 -2222.6966 0 23300 -2222.6966 -2222.6966 -0.23661143 -0.37294804 -0.052067526 -0.28481872 -2222.6966 0 23362 -2222.6966 -2222.6966 -0.47012294 -0.6789004 -0.47433996 -0.25712846 -2222.6966 0 Loop time of 1.6831 on 1 procs for 463 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 = -2222.69627668 -2222.69663229 -2222.69663229 Force two-norm initial, final = 1.17027 0.000897695 Force max component initial, final = 1.01646 0.000643994 Final line search alpha, max atom move = 1 0.000643994 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1892 | 1.1892 | 1.1892 | 0.0 | 70.65 Neigh | 0.26174 | 0.26174 | 0.26174 | 0.0 | 15.55 Comm | 0.060574 | 0.060574 | 0.060574 | 0.0 | 3.60 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.03 Other | | 0.1709 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59904 ave 59904 max 59904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59904 Ave neighs/atom = 516.414 Neighbor list builds = 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 : 23362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23362 -2222.6282 -2222.6282 371.78236 -268.42476 400.44756 983.32426 -2222.6282 0 23400 -2222.6285 -2222.6285 13.465035 28.237326 -110.87882 123.0366 -2222.6285 0 23500 -2222.6285 -2222.6285 18.800964 17.082309 20.52887 18.791714 -2222.6285 0 23600 -2222.6285 -2222.6285 0.19392031 -0.071681274 0.15473398 0.49870821 -2222.6285 0 23700 -2222.6285 -2222.6285 0.18868905 0.22659634 0.14019157 0.19927923 -2222.6285 0 23800 -2222.6285 -2222.6285 -0.02110575 -0.024250255 -0.045612962 0.0065459676 -2222.6285 0 23835 -2222.6285 -2222.6285 0.0014702706 -0.005780194 0.010742025 -0.0005510197 -2222.6285 0 Loop time of 1.74696 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 = -2222.62821231 -2222.62851945 -2222.62851945 Force two-norm initial, final = 1.08098 1.17397e-05 Force max component initial, final = 0.932759 1.01898e-05 Final line search alpha, max atom move = 1 1.01898e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3463 | 1.3463 | 1.3463 | 0.0 | 77.07 Neigh | 0.18351 | 0.18351 | 0.18351 | 0.0 | 10.50 Comm | 0.074899 | 0.074899 | 0.074899 | 0.0 | 4.29 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.03 Other | | 0.1416 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59912 ave 59912 max 59912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59912 Ave neighs/atom = 516.483 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 : 23835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23835 -2222.5649 -2222.5649 346.23968 -246.73626 370.62347 914.83184 -2222.5649 0 23900 -2222.5652 -2222.5652 -27.411255 -28.450521 -46.362893 -7.4203511 -2222.5652 0 24000 -2222.5652 -2222.5652 0.49636575 -7.7763829 9.3891261 -0.12364599 -2222.5652 0 24100 -2222.5652 -2222.5652 0.47033173 0.086259159 1.4943379 -0.1696019 -2222.5652 0 24200 -2222.5652 -2222.5652 -0.037274571 0.067229466 -0.10989604 -0.069157139 -2222.5652 0 24300 -2222.5652 -2222.5652 -0.0032322773 -0.011203225 -0.002802152 0.0043085447 -2222.5652 0 24364 -2222.5652 -2222.5652 -0.001502014 0.0026018269 -0.0070254972 -8.2371544e-05 -2222.5652 0 Loop time of 1.94504 on 1 procs for 529 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 = -2222.56494488 -2222.56521142 -2222.56521142 Force two-norm initial, final = 1.00448 8.26913e-06 Force max component initial, final = 0.867807 6.66447e-06 Final line search alpha, max atom move = 1 6.66447e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5241 | 1.5241 | 1.5241 | 0.0 | 78.36 Neigh | 0.19018 | 0.19018 | 0.19018 | 0.0 | 9.78 Comm | 0.037902 | 0.037902 | 0.037902 | 0.0 | 1.95 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.016295 | 0.016295 | 0.016295 | 0.0 | 0.84 Other | | 0.1764 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59912 ave 59912 max 59912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59912 Ave neighs/atom = 516.483 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 : 24364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24364 -2222.5066 -2222.5066 319.73293 -225.88718 340.32862 844.75736 -2222.5066 0 24400 -2222.5068 -2222.5068 -1.8698392 -71.579865 13.863951 52.106396 -2222.5068 0 24500 -2222.5068 -2222.5068 -4.6652063 -28.322574 2.0578561 12.269099 -2222.5068 0 24600 -2222.5068 -2222.5068 1.4144834 2.9384839 -0.40012916 1.7050956 -2222.5068 0 24658 -2222.5068 -2222.5068 -0.47392042 -0.12849847 -0.76394661 -0.52931617 -2222.5068 0 Loop time of 1.20559 on 1 procs for 294 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.50656168 -2222.50678969 -2222.50678969 Force two-norm initial, final = 0.926597 0.00103709 Force max component initial, final = 0.80135 0.000724703 Final line search alpha, max atom move = 1 0.000724703 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84883 | 0.84883 | 0.84883 | 0.0 | 70.41 Neigh | 0.20481 | 0.20481 | 0.20481 | 0.0 | 16.99 Comm | 0.06805 | 0.06805 | 0.06805 | 0.0 | 5.64 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.03 Other | | 0.08345 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7938 ave 7938 max 7938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59888 ave 59888 max 59888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59888 Ave neighs/atom = 516.276 Neighbor list builds = 97 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24658 -2222.4532 -2222.4532 273.21782 -258.53218 308.26016 769.92547 -2222.4532 0 24700 -2222.4534 -2222.4534 17.980987 -16.015602 20.647755 49.310808 -2222.4534 0 24800 -2222.4534 -2222.4534 -0.53549104 -3.2992593 0.37447739 1.3183088 -2222.4534 0 24900 -2222.4534 -2222.4534 -0.73546127 -2.3489438 0.38063824 -0.23807823 -2222.4534 0 25000 -2222.4534 -2222.4534 -0.06890222 -0.018146805 -0.13205733 -0.056502526 -2222.4534 0 25100 -2222.4534 -2222.4534 0.009136729 0.010674051 0.0071645435 0.0095715924 -2222.4534 0 25200 -2222.4534 -2222.4534 -4.7734945e-05 0.00083458616 -0.00040229711 -0.00057549388 -2222.4534 0 25300 -2222.4534 -2222.4534 3.1494352e-06 -1.6519545e-06 3.137568e-06 7.9626921e-06 -2222.4534 0 25349 -2222.4534 -2222.4534 -8.7940952e-08 1.9984831e-08 -5.0961242e-07 2.2580474e-07 -2222.4534 0 Loop time of 2.42216 on 1 procs for 691 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.45319361 -2222.4533838 -2222.4533838 Force two-norm initial, final = 0.856924 1.35202e-09 Force max component initial, final = 0.730377 4.83441e-10 Final line search alpha, max atom move = 1 4.83441e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9182 | 1.9182 | 1.9182 | 0.0 | 79.19 Neigh | 0.14644 | 0.14644 | 0.14644 | 0.0 | 6.05 Comm | 0.10442 | 0.10442 | 0.10442 | 0.0 | 4.31 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.04 Other | | 0.252 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59876 ave 59876 max 59876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59876 Ave neighs/atom = 516.172 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25349 -2222.4049 -2222.4049 265.31425 -185.16713 279.90267 701.20721 -2222.4049 0 25400 -2222.405 -2222.405 -14.578422 4.2211128 22.190414 -70.146793 -2222.405 0 25500 -2222.405 -2222.405 1.2305159 1.9839785 0.66169017 1.0458791 -2222.405 0 25600 -2222.405 -2222.405 -0.095057222 0.37662619 -1.747905 1.0861071 -2222.405 0 25700 -2222.405 -2222.405 0.28484242 0.4377215 0.43074861 -0.013942849 -2222.405 0 25800 -2222.405 -2222.405 -0.089966593 0.12457463 -0.16965237 -0.22482204 -2222.405 0 Loop time of 1.64268 on 1 procs for 451 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 = -2222.40486438 -2222.40502318 -2222.40502318 Force two-norm initial, final = 0.768101 0.000394824 Force max component initial, final = 0.665199 0.000213276 Final line search alpha, max atom move = 1 0.000213276 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2991 | 1.2991 | 1.2991 | 0.0 | 79.08 Neigh | 0.18934 | 0.18934 | 0.18934 | 0.0 | 11.53 Comm | 0.031161 | 0.031161 | 0.031161 | 0.0 | 1.90 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.03 Other | | 0.1224 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59876 ave 59876 max 59876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59876 Ave neighs/atom = 516.172 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 : 25800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25800 -2222.3616 -2222.3616 237.57448 -164.65596 249.58567 627.79373 -2222.3616 0 25900 -2222.3617 -2222.3617 -28.273317 -20.933058 -55.656889 -8.2300051 -2222.3617 0 26000 -2222.3617 -2222.3617 -0.88377899 -0.14652301 -3.5255264 1.0207124 -2222.3617 0 26100 -2222.3617 -2222.3617 -0.12890792 0.890845 0.064341847 -1.3419106 -2222.3617 0 26200 -2222.3617 -2222.3617 0.23440825 0.41690747 0.15140349 0.13491379 -2222.3617 0 26300 -2222.3617 -2222.3617 0.0062639898 0.010180299 -0.0063203265 0.014931997 -2222.3617 0 26332 -2222.3617 -2222.3617 0.018379631 0.011566197 -0.088790931 0.13236363 -2222.3617 0 Loop time of 1.88792 on 1 procs for 532 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 = -2222.36161138 -2222.36173977 -2222.36173977 Force two-norm initial, final = 0.687347 0.000152095 Force max component initial, final = 0.595564 0.000125568 Final line search alpha, max atom move = 1 0.000125568 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4673 | 1.4673 | 1.4673 | 0.0 | 77.72 Neigh | 0.19888 | 0.19888 | 0.19888 | 0.0 | 10.53 Comm | 0.04895 | 0.04895 | 0.04895 | 0.0 | 2.59 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.03 Other | | 0.172 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59876 ave 59876 max 59876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59876 Ave neighs/atom = 516.172 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 : 26332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26332 -2222.3236 -2222.3236 247.4809 -63.005222 227.99785 577.45009 -2222.3236 0 26400 -2222.3237 -2222.3237 -42.268219 -31.772416 -30.168597 -64.863644 -2222.3237 0 26500 -2222.3237 -2222.3237 0.29736858 -2.058698 -1.3444838 4.2952875 -2222.3237 0 26600 -2222.3237 -2222.3237 0.049282234 1.4415557 -1.052554 -0.24115497 -2222.3237 0 26700 -2222.3237 -2222.3237 0.24053984 0.30905832 0.10601055 0.30655065 -2222.3237 0 26800 -2222.3237 -2222.3237 0.030689809 0.01735916 -0.03266529 0.10737556 -2222.3237 0 26900 -2222.3237 -2222.3237 0.10443403 0.040395273 0.19160936 0.081297453 -2222.3237 0 27000 -2222.3237 -2222.3237 0.0065370052 0.011974425 0.0018708225 0.0057657675 -2222.3237 0 27069 -2222.3237 -2222.3237 -0.068833305 -0.0481521 -0.059062696 -0.099285119 -2222.3237 0 Loop time of 2.62324 on 1 procs for 737 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.32358694 -2222.32369328 -2222.32369328 Force two-norm initial, final = 0.616926 0.000119647 Force max component initial, final = 0.547813 9.41894e-05 Final line search alpha, max atom move = 1 9.41894e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0978 | 2.0978 | 2.0978 | 0.0 | 79.97 Neigh | 0.1457 | 0.1457 | 0.1457 | 0.0 | 5.55 Comm | 0.080479 | 0.080479 | 0.080479 | 0.0 | 3.07 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.04 Other | | 0.2982 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59876 ave 59876 max 59876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59876 Ave neighs/atom = 516.172 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 : 27069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27069 -2222.2908 -2222.2908 143.0762 -196.41929 170.22761 455.42029 -2222.2908 0 27100 -2222.2909 -2222.2909 -8.3384469 -53.514289 -4.4628011 32.96175 -2222.2909 0 27200 -2222.2909 -2222.2909 0.089722871 1.618486 -0.12236128 -1.2269561 -2222.2909 0 27300 -2222.2909 -2222.2909 -2.5472781 -0.55881597 -6.2825476 -0.80047068 -2222.2909 0 27400 -2222.2909 -2222.2909 -0.061413638 -0.045069611 0.054020205 -0.19319151 -2222.2909 0 27480 -2222.2909 -2222.2909 0.0016408657 -0.0015973835 0.00057907084 0.0059409099 -2222.2909 0 Loop time of 1.47647 on 1 procs for 411 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.29082997 -2222.29090486 -2222.29090486 Force two-norm initial, final = 0.519149 7.81191e-06 Force max component initial, final = 0.432052 5.63606e-06 Final line search alpha, max atom move = 1 5.63606e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0903 | 1.0903 | 1.0903 | 0.0 | 73.85 Neigh | 0.14205 | 0.14205 | 0.14205 | 0.0 | 9.62 Comm | 0.072143 | 0.072143 | 0.072143 | 0.0 | 4.89 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.03 Other | | 0.1713 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7939 ave 7939 max 7939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59852 ave 59852 max 59852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59852 Ave neighs/atom = 515.966 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 : 27480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27480 -2222.2633 -2222.2633 152.58028 -105.30051 159.31083 403.73051 -2222.2633 0 27500 -2222.2634 -2222.2634 -49.636887 -49.848547 -7.7122948 -91.349818 -2222.2634 0 27600 -2222.2634 -2222.2634 9.835047 -2.370917 15.483049 16.393009 -2222.2634 0 27700 -2222.2634 -2222.2634 0.31805593 0.41959375 -0.8408891 1.3754631 -2222.2634 0 27800 -2222.2634 -2222.2634 0.22278434 0.34934538 0.3793863 -0.060378649 -2222.2634 0 27883 -2222.2634 -2222.2634 -0.0082001276 0.0014495038 0.13551239 -0.16156228 -2222.2634 0 Loop time of 1.53311 on 1 procs for 403 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 = -2222.26333325 -2222.26338971 -2222.26338971 Force two-norm initial, final = 0.442638 0.000286645 Force max component initial, final = 0.383018 0.000153273 Final line search alpha, max atom move = 1 0.000153273 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1947 | 1.1947 | 1.1947 | 0.0 | 77.93 Neigh | 0.19548 | 0.19548 | 0.19548 | 0.0 | 12.75 Comm | 0.028988 | 0.028988 | 0.028988 | 0.0 | 1.89 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.03 Other | | 0.1133 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7939 ave 7939 max 7939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59836 ave 59836 max 59836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59836 Ave neighs/atom = 515.828 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27883 -2222.2411 -2222.2411 124.02501 -85.328125 129.48385 327.9193 -2222.2411 0 27900 -2222.2411 -2222.2411 -0.65741804 13.43208 5.893486 -21.29782 -2222.2411 0 28000 -2222.2411 -2222.2411 2.1582112 3.8105487 -0.26752664 2.9316115 -2222.2411 0 28100 -2222.2411 -2222.2411 0.4837998 0.394897 -0.057420218 1.1139226 -2222.2411 0 28200 -2222.2411 -2222.2411 0.24076987 0.28027138 0.20693238 0.23510586 -2222.2411 0 28244 -2222.2411 -2222.2411 0.071461605 0.2366896 0.21229625 -0.23460104 -2222.2411 0 Loop time of 1.23292 on 1 procs for 361 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 = -2222.24106283 -2222.24110186 -2222.24110186 Force two-norm initial, final = 0.360288 0.000375938 Force max component initial, final = 0.311099 0.000224551 Final line search alpha, max atom move = 1 0.000224551 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99074 | 0.99074 | 0.99074 | 0.0 | 80.36 Neigh | 0.084484 | 0.084484 | 0.084484 | 0.0 | 6.85 Comm | 0.035587 | 0.035587 | 0.035587 | 0.0 | 2.89 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.04 Other | | 0.1215 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59840 ave 59840 max 59840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59840 Ave neighs/atom = 515.862 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 : 28244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28244 -2222.224 -2222.224 95.432595 -65.196994 99.641297 251.85348 -2222.224 0 28300 -2222.2241 -2222.2241 -9.0097583 -7.355303 0.75162448 -20.425596 -2222.2241 0 28400 -2222.2241 -2222.2241 -0.65898595 1.4502581 -4.5071782 1.0799623 -2222.2241 0 28500 -2222.2241 -2222.2241 0.050768545 0.3974218 0.80222542 -1.0473416 -2222.2241 0 28600 -2222.2241 -2222.2241 -0.0004195729 -0.025189311 0.010839484 0.013091108 -2222.2241 0 28700 -2222.2241 -2222.2241 0.017562056 0.012298493 0.0088840261 0.03150365 -2222.2241 0 28800 -2222.2241 -2222.2241 0.00024988319 0.0014981417 0.0023931981 -0.0031416902 -2222.2241 0 28846 -2222.2241 -2222.2241 0.00024424213 0.00010144658 0.00036853422 0.00026274559 -2222.2241 0 Loop time of 2.05611 on 1 procs for 602 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 = -2222.22403833 -2222.22406376 -2222.22406376 Force two-norm initial, final = 0.277932 5.14924e-07 Force max component initial, final = 0.238936 3.49634e-07 Final line search alpha, max atom move = 1 3.49634e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6464 | 1.6464 | 1.6464 | 0.0 | 80.07 Neigh | 0.12473 | 0.12473 | 0.12473 | 0.0 | 6.07 Comm | 0.082347 | 0.082347 | 0.082347 | 0.0 | 4.00 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.04 Other | | 0.2017 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59840 ave 59840 max 59840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59840 Ave neighs/atom = 515.862 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 : 28846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28846 -2222.2123 -2222.2123 66.59503 -45.596012 69.545591 175.83551 -2222.2123 0 28900 -2222.2123 -2222.2123 -1.7002193 0.95528344 -3.6597159 -2.3962255 -2222.2123 0 29000 -2222.2123 -2222.2123 -2.2272874 -4.3865222 -3.5622703 1.2669302 -2222.2123 0 29100 -2222.2123 -2222.2123 -1.1344081 -1.4266331 -0.30014922 -1.676442 -2222.2123 0 29183 -2222.2123 -2222.2123 0.22221482 0.20870767 0.20463616 0.25330062 -2222.2123 0 Loop time of 1.17662 on 1 procs for 337 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 = -2222.21227726 -2222.21229246 -2222.21229246 Force two-norm initial, final = 0.196162 0.000703928 Force max component initial, final = 0.166818 0.000240311 Final line search alpha, max atom move = 1 0.000240311 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85557 | 0.85557 | 0.85557 | 0.0 | 72.71 Neigh | 0.13736 | 0.13736 | 0.13736 | 0.0 | 11.67 Comm | 0.038171 | 0.038171 | 0.038171 | 0.0 | 3.24 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.04 Other | | 0.145 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59840 ave 59840 max 59840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59840 Ave neighs/atom = 515.862 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 : 29183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29183 -2222.2058 -2222.2058 37.990788 -25.595516 39.897888 99.669994 -2222.2058 0 29200 -2222.2058 -2222.2058 -18.843998 -9.6471638 -24.553178 -22.331654 -2222.2058 0 29300 -2222.2058 -2222.2058 -3.3383706 4.0338747 1.5417462 -15.590733 -2222.2058 0 29400 -2222.2058 -2222.2058 2.2730657 0.20978896 3.5192166 3.0901915 -2222.2058 0 29474 -2222.2058 -2222.2058 -0.298688 -0.2835532 -0.3265952 -0.28591561 -2222.2058 0 Loop time of 1.03195 on 1 procs for 291 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 = -2222.20579128 -2222.2057998 -2222.2057998 Force two-norm initial, final = 0.116 0.000621624 Force max component initial, final = 0.094559 0.000309848 Final line search alpha, max atom move = 1 0.000309848 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7541 | 0.7541 | 0.7541 | 0.0 | 73.07 Neigh | 0.095189 | 0.095189 | 0.095189 | 0.0 | 9.22 Comm | 0.051299 | 0.051299 | 0.051299 | 0.0 | 4.97 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.03 Other | | 0.131 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59840 ave 59840 max 59840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59840 Ave neighs/atom = 515.862 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 : 29474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29474 -2222.2046 -2222.2046 8.6173314 -6.3288365 9.5423069 22.638524 -2222.2046 0 29500 -2222.2046 -2222.2046 -0.58360025 17.701095 -16.027542 -3.424354 -2222.2046 0 29600 -2222.2046 -2222.2046 0.47639029 -1.6294184 0.79033092 2.2682584 -2222.2046 0 29700 -2222.2046 -2222.2046 -0.042478584 0.047948608 -0.1510282 -0.024356164 -2222.2046 0 29800 -2222.2046 -2222.2046 -0.0044659231 -0.0082450522 0.0071926251 -0.012345342 -2222.2046 0 29895 -2222.2046 -2222.2046 1.442316e-06 9.0405379e-06 1.0566087e-05 -1.5279677e-05 -2222.2046 0 Loop time of 1.42045 on 1 procs for 421 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.20458707 -2222.20459258 -2222.20459258 Force two-norm initial, final = 0.0469296 1.42071e-07 Force max component initial, final = 0.0214777 3.30856e-08 Final line search alpha, max atom move = 1 3.30856e-08 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1362 | 1.1362 | 1.1362 | 0.0 | 79.99 Neigh | 0.029258 | 0.029258 | 0.029258 | 0.0 | 2.06 Comm | 0.056532 | 0.056532 | 0.056532 | 0.0 | 3.98 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.016644 | 0.016644 | 0.016644 | 0.0 | 1.17 Other | | 0.1817 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 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 : 29895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29895 -2222.2087 -2222.2087 -58.035184 -57.777247 -39.149173 -77.179133 -2222.2087 0 29900 -2222.2087 -2222.2087 -20.61267 -18.746169 25.955978 -69.047819 -2222.2087 0 30000 -2222.2087 -2222.2087 0.61990599 0.8825037 1.0073231 -0.030108799 -2222.2087 0 30100 -2222.2087 -2222.2087 -0.24962446 -0.36798319 -0.0069916164 -0.37389856 -2222.2087 0 30200 -2222.2087 -2222.2087 0.027637532 0.72652797 -0.34821995 -0.29539542 -2222.2087 0 30206 -2222.2087 -2222.2087 0.03475315 -0.33379698 0.85726174 -0.41920531 -2222.2087 0 Loop time of 1.0009 on 1 procs for 311 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 = -2222.20873695 -2222.20874273 -2222.20874273 Force two-norm initial, final = 0.107025 0.00112199 Force max component initial, final = 0.0732217 0.000813302 Final line search alpha, max atom move = 1 0.000813302 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85429 | 0.85429 | 0.85429 | 0.0 | 85.35 Neigh | 0.030007 | 0.030007 | 0.030007 | 0.0 | 3.00 Comm | 0.018101 | 0.018101 | 0.018101 | 0.0 | 1.81 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.04 Other | | 0.09801 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59840 ave 59840 max 59840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59840 Ave neighs/atom = 515.862 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 : 30206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30206 -2222.2182 -2222.2182 -48.989873 32.664825 -49.053438 -130.58101 -2222.2182 0 30300 -2222.2182 -2222.2182 0.47754831 0.65791265 0.85055146 -0.075819194 -2222.2182 0 30400 -2222.2182 -2222.2182 -0.017779807 0.14060735 -0.02846709 -0.16547968 -2222.2182 0 30500 -2222.2182 -2222.2182 -0.068339665 -0.099389791 -0.028153267 -0.077475938 -2222.2182 0 30600 -2222.2182 -2222.2182 7.7144766e-05 -0.0021023244 0.0025551249 -0.00022136612 -2222.2182 0 30700 -2222.2182 -2222.2182 -5.067305e-05 0.00017136415 -0.00012600109 -0.00019738221 -2222.2182 0 30773 -2222.2182 -2222.2182 -8.1211425e-08 -3.3147807e-07 5.0832837e-07 -4.2048457e-07 -2222.2182 0 Loop time of 1.96499 on 1 procs for 567 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 = -2222.21823217 -2222.21824253 -2222.21824253 Force two-norm initial, final = 0.146494 1.34372e-09 Force max component initial, final = 0.123885 4.8226e-10 Final line search alpha, max atom move = 1 4.8226e-10 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5691 | 1.5691 | 1.5691 | 0.0 | 79.85 Neigh | 0.082175 | 0.082175 | 0.082175 | 0.0 | 4.18 Comm | 0.1196 | 0.1196 | 0.1196 | 0.0 | 6.09 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.03 Other | | 0.1933 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59824 ave 59824 max 59824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59824 Ave neighs/atom = 515.724 Neighbor list builds = 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 : 30773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30773 -2222.233 -2222.233 -77.766764 52.737982 -79.688656 -206.34962 -2222.233 0 30800 -2222.233 -2222.233 -6.1277273 -30.348445 37.498686 -25.533422 -2222.233 0 30900 -2222.233 -2222.233 -4.8586908 -2.0761009 -4.1331279 -8.3668435 -2222.233 0 31000 -2222.233 -2222.233 -1.4140316 -2.7084988 1.5852605 -3.1188565 -2222.233 0 31100 -2222.233 -2222.233 0.73759156 0.036614195 0.59515225 1.5810082 -2222.233 0 31200 -2222.233 -2222.233 -0.29059991 -0.25585481 -0.24549923 -0.37044571 -2222.233 0 31300 -2222.233 -2222.233 -0.032992311 0.0052058868 -0.10102959 -0.003153234 -2222.233 0 31400 -2222.233 -2222.233 -0.0068588889 -0.0013406815 -0.014655083 -0.0045809027 -2222.233 0 31500 -2222.233 -2222.233 -5.4571111e-06 -0.00047185613 0.0004910801 -3.5595304e-05 -2222.233 0 31505 -2222.233 -2222.233 -4.525192e-07 -0.00029666175 0.00031419994 -1.8895749e-05 -2222.233 0 Loop time of 2.50853 on 1 procs for 732 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.23300162 -2222.23301996 -2222.23301996 Force two-norm initial, final = 0.227567 5.61824e-07 Force max component initial, final = 0.195768 2.98086e-07 Final line search alpha, max atom move = 1 2.98086e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.055 | 2.055 | 2.055 | 0.0 | 81.92 Neigh | 0.13905 | 0.13905 | 0.13905 | 0.0 | 5.54 Comm | 0.098467 | 0.098467 | 0.098467 | 0.0 | 3.93 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.04 Other | | 0.2149 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59824 ave 59824 max 59824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59824 Ave neighs/atom = 515.724 Neighbor list builds = 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 : 31505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31505 -2222.253 -2222.253 -106.40593 72.497465 -109.46003 -282.25522 -2222.253 0 31600 -2222.2531 -2222.2531 1.2983865 2.6797879 1.08452 0.13085157 -2222.2531 0 31700 -2222.2531 -2222.2531 -1.8987373 -2.3379793 -1.4747718 -1.8834607 -2222.2531 0 31800 -2222.2531 -2222.2531 0.84341522 1.4646217 -0.74016708 1.8057911 -2222.2531 0 31900 -2222.2531 -2222.2531 -0.11343487 0.12596004 -0.23759451 -0.22867016 -2222.2531 0 32000 -2222.2531 -2222.2531 0.433355 0.25158841 0.81323776 0.23523883 -2222.2531 0 32100 -2222.2531 -2222.2531 0.081961669 0.12122468 0.029482282 0.095178043 -2222.2531 0 32200 -2222.2531 -2222.2531 0.075404184 0.10568772 0.014336525 0.10618831 -2222.2531 0 32300 -2222.2531 -2222.2531 -0.002228847 -0.028978652 -0.027228531 0.049520642 -2222.2531 0 32400 -2222.2531 -2222.2531 -0.0068789755 -0.0099776864 -0.0090677884 -0.0015914518 -2222.2531 0 32500 -2222.2531 -2222.2531 -8.8767689e-06 2.7062982e-05 3.6370838e-05 -9.0064127e-05 -2222.2531 0 32600 -2222.2531 -2222.2531 -4.129092e-06 -3.1677358e-06 -6.3240087e-06 -2.8955315e-06 -2222.2531 0 32616 -2222.2531 -2222.2531 8.8695043e-06 6.8146372e-06 1.2942956e-05 6.8509199e-06 -2222.2531 0 Loop time of 3.73531 on 1 procs for 1111 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.25303202 -2222.25306181 -2222.25306181 Force two-norm initial, final = 0.309419 1.58383e-08 Force max component initial, final = 0.267779 1.22791e-08 Final line search alpha, max atom move = 1 1.22791e-08 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0534 | 3.0534 | 3.0534 | 0.0 | 81.75 Neigh | 0.15495 | 0.15495 | 0.15495 | 0.0 | 4.15 Comm | 0.10493 | 0.10493 | 0.10493 | 0.0 | 2.81 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0013475 | 0.0013475 | 0.0013475 | 0.0 | 0.04 Other | | 0.4204 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59824 ave 59824 max 59824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59824 Ave neighs/atom = 515.724 Neighbor list builds = 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 : 32616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32616 -2222.2783 -2222.2783 -134.90793 92.290816 -139.22972 -357.78489 -2222.2783 0 32700 -2222.2783 -2222.2783 7.1190584 12.268847 1.6691245 7.4192041 -2222.2783 0 32800 -2222.2783 -2222.2783 -1.3799375 -2.3466641 -1.183091 -0.6100574 -2222.2783 0 32900 -2222.2783 -2222.2783 0.028838362 -0.23375064 0.29559834 0.024667385 -2222.2783 0 32933 -2222.2783 -2222.2783 0.0086405954 0.037945182 -0.096022031 0.083998636 -2222.2783 0 Loop time of 1.13057 on 1 procs for 317 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 = -2222.27830486 -2222.27834961 -2222.27834961 Force two-norm initial, final = 0.391326 0.000143183 Force max component initial, final = 0.339433 9.10962e-05 Final line search alpha, max atom move = 1 9.10962e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86616 | 0.86616 | 0.86616 | 0.0 | 76.61 Neigh | 0.07583 | 0.07583 | 0.07583 | 0.0 | 6.71 Comm | 0.061659 | 0.061659 | 0.061659 | 0.0 | 5.45 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.03 Other | | 0.1265 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59820 ave 59820 max 59820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59820 Ave neighs/atom = 515.69 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 : 32933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32933 -2222.3088 -2222.3088 -201.21011 69.585787 -188.22978 -484.98635 -2222.3088 0 33000 -2222.3089 -2222.3089 -5.5280285 19.270871 -27.030841 -8.8241148 -2222.3089 0 33100 -2222.3089 -2222.3089 2.1446375 -0.51300233 4.0934466 2.8534681 -2222.3089 0 33200 -2222.3089 -2222.3089 -2.0818087 -4.203571 -1.3843695 -0.65748577 -2222.3089 0 33300 -2222.3089 -2222.3089 0.12049153 0.090322164 0.21583953 0.055312908 -2222.3089 0 33335 -2222.3089 -2222.3089 -0.039905682 -0.025059212 -0.11551565 0.020857819 -2222.3089 0 Loop time of 1.49116 on 1 procs for 402 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.30880723 -2222.30888018 -2222.30888018 Force two-norm initial, final = 0.516677 0.000114623 Force max component initial, final = 0.460107 0.000109588 Final line search alpha, max atom move = 1 0.000109588 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0683 | 1.0683 | 1.0683 | 0.0 | 71.65 Neigh | 0.20101 | 0.20101 | 0.20101 | 0.0 | 13.48 Comm | 0.052776 | 0.052776 | 0.052776 | 0.0 | 3.54 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.03 Other | | 0.1683 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59820 ave 59820 max 59820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59820 Ave neighs/atom = 515.69 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 : 33335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33335 -2222.3447 -2222.3447 -191.78371 131.88688 -199.18066 -508.05736 -2222.3447 0 33400 -2222.3447 -2222.3447 7.0499092 -1.051043 5.1118037 17.088967 -2222.3447 0 33500 -2222.3447 -2222.3447 0.00044752752 -0.95535081 2.1216211 -1.1649277 -2222.3447 0 33600 -2222.3447 -2222.3447 -1.7606409 -1.1350767 -2.4232938 -1.723552 -2222.3447 0 33700 -2222.3447 -2222.3447 -0.33638305 -0.31029054 -0.35583554 -0.34302307 -2222.3447 0 33800 -2222.3447 -2222.3447 -0.0048540896 0.0048340221 -0.01553732 -0.0038589713 -2222.3447 0 33900 -2222.3447 -2222.3447 -0.00013437399 -0.00022314454 -0.000172202 -7.7754271e-06 -2222.3447 0 34000 -2222.3447 -2222.3447 -0.00067348133 -0.0015579152 0.00029929592 -0.00076182477 -2222.3447 0 34100 -2222.3447 -2222.3447 -4.1822949e-05 -5.1717281e-05 -3.5630342e-05 -3.8121224e-05 -2222.3447 0 34157 -2222.3447 -2222.3447 -6.4570825e-07 -2.7292844e-07 -1.0652933e-06 -5.98903e-07 -2222.3447 0 Loop time of 2.75724 on 1 procs for 822 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.34466461 -2222.34474968 -2222.34474968 Force two-norm initial, final = 0.555004 1.19429e-09 Force max component initial, final = 0.481988 1.01062e-09 Final line search alpha, max atom move = 1 1.01062e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2492 | 2.2492 | 2.2492 | 0.0 | 81.57 Neigh | 0.092764 | 0.092764 | 0.092764 | 0.0 | 3.36 Comm | 0.081643 | 0.081643 | 0.081643 | 0.0 | 2.96 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.04 Other | | 0.3325 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59820 ave 59820 max 59820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59820 Ave neighs/atom = 515.69 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 : 34157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34157 -2222.3857 -2222.3857 -219.62907 151.89126 -228.86031 -581.91816 -2222.3857 0 34200 -2222.3858 -2222.3858 20.550459 -2.0847463 30.16511 33.571013 -2222.3858 0 34288 -2222.3858 -2222.3858 -0.80043282 -0.60365943 -0.40493439 -1.3927046 -2222.3858 0 Loop time of 0.546233 on 1 procs for 131 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 = -2222.38566758 -2222.38577748 -2222.38577748 Force two-norm initial, final = 0.635773 0.00189936 Force max component initial, final = 0.552053 0.00132123 Final line search alpha, max atom move = 1 0.00132123 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40281 | 0.40281 | 0.40281 | 0.0 | 73.74 Neigh | 0.091364 | 0.091364 | 0.091364 | 0.0 | 16.73 Comm | 0.027317 | 0.027317 | 0.027317 | 0.0 | 5.00 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.03 Other | | 0.02455 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59796 ave 59796 max 59796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59796 Ave neighs/atom = 515.483 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 : 34288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34288 -2222.4318 -2222.4318 -248.01886 171.34506 -259.05763 -656.34401 -2222.4318 0 34300 -2222.4319 -2222.4319 26.731034 34.555557 4.8382662 40.799277 -2222.4319 0 34400 -2222.4319 -2222.4319 30.479282 26.409365 29.972542 35.055938 -2222.4319 0 34500 -2222.4319 -2222.4319 0.86325465 2.3518814 -1.4980752 1.7359577 -2222.4319 0 34600 -2222.4319 -2222.4319 -1.4238498 -0.43483278 -2.2697527 -1.5669638 -2222.4319 0 34700 -2222.4319 -2222.4319 -0.01210238 0.059252811 -0.019210087 -0.076349865 -2222.4319 0 34733 -2222.4319 -2222.4319 0.24797624 0.99852453 -0.032459778 -0.22213604 -2222.4319 0 Loop time of 1.65789 on 1 procs for 445 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.43178106 -2222.43192184 -2222.43192184 Force two-norm initial, final = 0.717 0.000979421 Force max component initial, final = 0.622651 0.000947248 Final line search alpha, max atom move = 1 0.000947248 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2745 | 1.2745 | 1.2745 | 0.0 | 76.87 Neigh | 0.21151 | 0.21151 | 0.21151 | 0.0 | 12.76 Comm | 0.031871 | 0.031871 | 0.031871 | 0.0 | 1.92 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.03 Other | | 0.1394 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59780 ave 59780 max 59780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59780 Ave neighs/atom = 515.345 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34733 -2222.483 -2222.483 -274.25362 193.12272 -288.51492 -727.36867 -2222.483 0 34800 -2222.4831 -2222.4831 -1.1120459 -13.720755 7.0931715 3.2914461 -2222.4831 0 34900 -2222.4831 -2222.4831 -2.8579921 -1.3952742 -11.636988 4.4582857 -2222.4831 0 35000 -2222.4831 -2222.4831 0.18206266 0.78791629 -0.1192117 -0.1225166 -2222.4831 0 35100 -2222.4831 -2222.4831 0.062046794 -1.5034979 -0.44743 2.1370682 -2222.4831 0 35200 -2222.4831 -2222.4831 0.080556064 0.12247035 0.082722601 0.036475243 -2222.4831 0 35283 -2222.4831 -2222.4831 -0.046110675 -0.042367024 -0.052849992 -0.04311501 -2222.4831 0 Loop time of 2.03045 on 1 procs for 550 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.48296283 -2222.48313243 -2222.48313243 Force two-norm initial, final = 0.795737 7.6506e-05 Force max component initial, final = 0.69002 5.01356e-05 Final line search alpha, max atom move = 1 5.01356e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5675 | 1.5675 | 1.5675 | 0.0 | 77.20 Neigh | 0.21651 | 0.21651 | 0.21651 | 0.0 | 10.66 Comm | 0.050627 | 0.050627 | 0.050627 | 0.0 | 2.49 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.04 Other | | 0.1949 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7939 ave 7939 max 7939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59780 ave 59780 max 59780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59780 Ave neighs/atom = 515.345 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35283 -2222.5392 -2222.5392 -282.56944 264.94215 -317.30824 -795.34222 -2222.5392 0 35300 -2222.5394 -2222.5394 -27.745069 39.497565 -65.00435 -57.728422 -2222.5394 0 35400 -2222.5394 -2222.5394 -8.2216171 -13.60299 -12.814786 1.7529238 -2222.5394 0 35500 -2222.5394 -2222.5394 0.67301061 2.0110771 2.6738271 -2.6658723 -2222.5394 0 35600 -2222.5394 -2222.5394 -0.17319127 -0.21105923 -0.69075353 0.38223897 -2222.5394 0 35700 -2222.5394 -2222.5394 0.029170368 0.015981486 0.12488075 -0.053351131 -2222.5394 0 35703 -2222.5394 -2222.5394 0.0071933537 -0.079263322 0.19102796 -0.090184577 -2222.5394 0 Loop time of 1.53808 on 1 procs for 420 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.53919662 -2222.53939886 -2222.53939886 Force two-norm initial, final = 0.883669 0.000220483 Force max component initial, final = 0.754491 0.000181214 Final line search alpha, max atom move = 1 0.000181214 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1628 | 1.1628 | 1.1628 | 0.0 | 75.60 Neigh | 0.19131 | 0.19131 | 0.19131 | 0.0 | 12.44 Comm | 0.053559 | 0.053559 | 0.053559 | 0.0 | 3.48 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.03 Other | | 0.1297 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7939 ave 7939 max 7939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59780 ave 59780 max 59780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59780 Ave neighs/atom = 515.345 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 : 35703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35703 -2222.6004 -2222.6004 -328.03838 232.26011 -347.95592 -868.41932 -2222.6004 0 35800 -2222.6006 -2222.6006 1.8847948 18.128922 -4.938123 -7.5364145 -2222.6006 0 35900 -2222.6006 -2222.6006 -7.2572194 -1.3348677 -11.190673 -9.2461177 -2222.6006 0 36000 -2222.6006 -2222.6006 0.12395141 -3.0053056 1.9334617 1.4436981 -2222.6006 0 36100 -2222.6006 -2222.6006 -0.0012117949 -0.00013700678 -0.0087345614 0.0052361835 -2222.6006 0 36200 -2222.6006 -2222.6006 -0.00011267724 0.00013964472 -0.00084619118 0.00036851475 -2222.6006 0 36235 -2222.6006 -2222.6006 0.00012444708 -7.4145261e-05 0.00023728177 0.00021020475 -2222.6006 0 Loop time of 1.97981 on 1 procs for 532 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 = -2222.60040145 -2222.60064179 -2222.60064179 Force two-norm initial, final = 0.95131 3.32582e-07 Force max component initial, final = 0.823801 2.25087e-07 Final line search alpha, max atom move = 1 2.25087e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5457 | 1.5457 | 1.5457 | 0.0 | 78.07 Neigh | 0.21291 | 0.21291 | 0.21291 | 0.0 | 10.75 Comm | 0.050159 | 0.050159 | 0.050159 | 0.0 | 2.53 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.03 Other | | 0.1701 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59780 ave 59780 max 59780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59780 Ave neighs/atom = 515.345 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 : 36235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36235 -2222.6665 -2222.6665 -335.10425 298.06808 -377.98756 -925.39326 -2222.6665 0 36300 -2222.6668 -2222.6668 -3.5195308 -12.37736 23.179144 -21.360376 -2222.6668 0 36400 -2222.6668 -2222.6668 -0.73440974 -0.65803273 -0.70708179 -0.8381147 -2222.6668 0 36500 -2222.6668 -2222.6668 0.87760766 0.36750328 1.547114 0.71820566 -2222.6668 0 36600 -2222.6668 -2222.6668 -5.75807 -9.1161197 -0.32095453 -7.8371358 -2222.6668 0 36700 -2222.6668 -2222.6668 -0.2038998 -0.12443146 0.93412471 -1.4213926 -2222.6668 0 36800 -2222.6668 -2222.6668 0.48364597 0.91618771 0.59594302 -0.061192833 -2222.6668 0 36900 -2222.6668 -2222.6668 0.097179127 -0.054416423 0.69856477 -0.35261097 -2222.6668 0 37000 -2222.6668 -2222.6668 0.04159307 0.075740132 -0.021951195 0.070990272 -2222.6668 0 37100 -2222.6668 -2222.6668 0.00078968671 0.0031721431 -0.0070270303 0.0062239474 -2222.6668 0 37200 -2222.6668 -2222.6668 0.0016360886 0.0080111768 -0.00035023271 -0.0027526782 -2222.6668 0 37215 -2222.6668 -2222.6668 0.0010110467 0.00083949363 0.0015902899 0.00060335652 -2222.6668 0 Loop time of 3.49359 on 1 procs for 980 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.66648883 -2222.66676465 -2222.66676465 Force two-norm initial, final = 1.02888 2.44745e-06 Force max component initial, final = 0.877832 1.50853e-06 Final line search alpha, max atom move = 1 1.50853e-06 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7647 | 2.7647 | 2.7647 | 0.0 | 79.14 Neigh | 0.2278 | 0.2278 | 0.2278 | 0.0 | 6.52 Comm | 0.12485 | 0.12485 | 0.12485 | 0.0 | 3.57 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.01 Modify | 0.0012715 | 0.0012715 | 0.0012715 | 0.0 | 0.04 Other | | 0.3747 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59796 ave 59796 max 59796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59796 Ave neighs/atom = 515.483 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 : 37215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37215 -2222.7374 -2222.7374 -360.72011 326.00795 -406.74008 -1001.4282 -2222.7374 0 37300 -2222.7377 -2222.7377 -12.878615 -5.3213816 -24.823645 -8.4908164 -2222.7377 0 37400 -2222.7377 -2222.7377 0.73531197 0.97181106 -1.6106428 2.8447676 -2222.7377 0 37500 -2222.7377 -2222.7377 1.6150391 2.8627757 0.10059431 1.8817472 -2222.7377 0 37582 -2222.7377 -2222.7377 -0.015359102 0.18194 0.13138269 -0.35939999 -2222.7377 0 Loop time of 1.3786 on 1 procs for 367 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.73742415 -2222.73774368 -2222.73774368 Force two-norm initial, final = 1.11279 0.000608083 Force max component initial, final = 0.94994 0.000340923 Final line search alpha, max atom move = 1 0.000340923 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9968 | 0.9968 | 0.9968 | 0.0 | 72.30 Neigh | 0.13107 | 0.13107 | 0.13107 | 0.0 | 9.51 Comm | 0.118 | 0.118 | 0.118 | 0.0 | 8.56 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.03 Other | | 0.1322 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59788 ave 59788 max 59788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59788 Ave neighs/atom = 515.414 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 : 37582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37582 -2222.8131 -2222.8131 -404.74621 293.81789 -437.50583 -1070.5507 -2222.8131 0 37600 -2222.8134 -2222.8134 22.948185 116.20296 -2.3635017 -44.994906 -2222.8134 0 37700 -2222.8135 -2222.8135 9.1300289 8.6901797 21.616948 -2.9170407 -2222.8135 0 37800 -2222.8135 -2222.8135 -4.9340432 -2.4747347 -12.413086 0.08569128 -2222.8135 0 37900 -2222.8135 -2222.8135 0.47688359 1.2567608 -0.068040536 0.24193046 -2222.8135 0 38000 -2222.8135 -2222.8135 -0.35741471 -0.41408269 0.33473344 -0.99289487 -2222.8135 0 38100 -2222.8135 -2222.8135 -0.038103495 -0.065976964 -0.10381122 0.055477695 -2222.8135 0 38200 -2222.8135 -2222.8135 -0.0048055261 0.0025003533 0.00059310734 -0.017510039 -2222.8135 0 38300 -2222.8135 -2222.8135 -0.00036224519 -0.00027769358 -0.00035558421 -0.00045345779 -2222.8135 0 38374 -2222.8135 -2222.8135 2.1378695e-07 -2.8993291e-06 3.7640731e-06 -2.2338314e-07 -2222.8135 0 Loop time of 2.92825 on 1 procs for 792 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.81311354 -2222.81347715 -2222.81347715 Force two-norm initial, final = 1.17707 4.565e-09 Force max component initial, final = 1.01549 3.5704e-09 Final line search alpha, max atom move = 1 3.5704e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.195 | 2.195 | 2.195 | 0.0 | 74.96 Neigh | 0.28313 | 0.28313 | 0.28313 | 0.0 | 9.67 Comm | 0.12621 | 0.12621 | 0.12621 | 0.0 | 4.31 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.013266 | 0.013266 | 0.013266 | 0.0 | 0.45 Other | | 0.3104 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7938 ave 7938 max 7938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59772 ave 59772 max 59772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59772 Ave neighs/atom = 515.276 Neighbor list builds = 108 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38374 -2222.8934 -2222.8934 -486.00275 250.61849 -496.18583 -1212.4409 -2222.8934 0 38400 -2222.8938 -2222.8938 -247.95414 -178.0665 -106.23101 -459.56491 -2222.8938 0 38500 -2222.8938 -2222.8938 -0.7315862 0.14863828 1.143749 -3.4871459 -2222.8938 0 38569 -2222.8939 -2222.8939 0.39312457 0.64966377 0.31648814 0.21322182 -2222.8939 0 Loop time of 0.78668 on 1 procs for 195 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.8934235 -2222.89385059 -2222.89385059 Force two-norm initial, final = 1.31128 0.000951986 Force max component initial, final = 1.15005 0.000616213 Final line search alpha, max atom move = 1 0.000616213 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51401 | 0.51401 | 0.51401 | 0.0 | 65.34 Neigh | 0.19921 | 0.19921 | 0.19921 | 0.0 | 25.32 Comm | 0.028828 | 0.028828 | 0.028828 | 0.0 | 3.66 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.03 Other | | 0.04433 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59780 ave 59780 max 59780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59780 Ave neighs/atom = 515.345 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 : 38569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38569 -2222.9783 -2222.9783 -452.51534 336.51302 -497.25038 -1196.8087 -2222.9783 0 38600 -2222.9788 -2222.9788 -192.87958 -72.402022 -298.87041 -207.36632 -2222.9788 0 38700 -2222.9788 -2222.9788 4.1674784 2.8057402 7.3214737 2.3752214 -2222.9788 0 38800 -2222.9788 -2222.9788 -4.2296592 -1.4072249 -15.228864 3.947111 -2222.9788 0 38900 -2222.9788 -2222.9788 -0.10587013 0.10842354 -1.4403978 1.0143639 -2222.9788 0 39000 -2222.9788 -2222.9788 0.10570182 0.17854181 0.075627262 0.062936392 -2222.9788 0 39100 -2222.9788 -2222.9788 -0.053851612 -0.1356416 0.063277897 -0.089191137 -2222.9788 0 39200 -2222.9788 -2222.9788 -0.078055276 -0.082625689 -0.1326872 -0.018852938 -2222.9788 0 39247 -2222.9788 -2222.9788 0.0048931363 -0.013709365 0.035436212 -0.0070474386 -2222.9788 0 Loop time of 2.52941 on 1 procs for 678 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.97834304 -2222.97879889 -2222.97879889 Force two-norm initial, final = 1.32037 3.89794e-05 Force max component initial, final = 1.13519 3.36112e-05 Final line search alpha, max atom move = 1 3.36112e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8868 | 1.8868 | 1.8868 | 0.0 | 74.59 Neigh | 0.23593 | 0.23593 | 0.23593 | 0.0 | 9.33 Comm | 0.1234 | 0.1234 | 0.1234 | 0.0 | 4.88 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.03 Other | | 0.2823 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 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 : 39247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39247 -2223.0676 -2223.0676 -475.64091 357.31887 -527.28285 -1256.9588 -2223.0676 0 39300 -2223.0681 -2223.0681 -7.4002241 -33.490609 18.113739 -6.8238032 -2223.0681 0 39400 -2223.0681 -2223.0681 -19.283251 -28.053403 -17.300585 -12.495766 -2223.0681 0 39500 -2223.0681 -2223.0681 -1.3717179 -2.6143528 -0.52985585 -0.97094494 -2223.0681 0 39600 -2223.0681 -2223.0681 0.27090031 1.1896624 -3.2271662 2.8502047 -2223.0681 0 39700 -2223.0681 -2223.0681 0.040310942 -0.15599621 -0.07500794 0.35193698 -2223.0681 0 39800 -2223.0681 -2223.0681 0.00027869705 0.0008304035 0.0035851702 -0.0035794825 -2223.0681 0 39871 -2223.0681 -2223.0681 6.7566704e-05 -0.00013943311 -4.777098e-05 0.0003899042 -2223.0681 0 Loop time of 2.26459 on 1 procs for 624 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.06757264 -2223.06807506 -2223.06807506 Force two-norm initial, final = 1.38933 4.01704e-07 Force max component initial, final = 1.19222 3.69823e-07 Final line search alpha, max atom move = 1 3.69823e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6978 | 1.6978 | 1.6978 | 0.0 | 74.97 Neigh | 0.30301 | 0.30301 | 0.30301 | 0.0 | 13.38 Comm | 0.070144 | 0.070144 | 0.070144 | 0.0 | 3.10 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.03 Other | | 0.1927 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 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 : 39871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39871 -2223.161 -2223.161 -497.50653 379.01796 -557.00282 -1314.5347 -2223.161 0 39900 -2223.1615 -2223.1615 31.972383 30.030799 35.142548 30.743803 -2223.1615 0 40000 -2223.1615 -2223.1615 13.087006 35.916648 0.86913882 2.4752298 -2223.1615 0 40100 -2223.1615 -2223.1615 -1.8528473 2.8707344 -3.3847193 -5.0445571 -2223.1615 0 40200 -2223.1615 -2223.1615 -0.006510449 0.030450443 -0.021466134 -0.028515656 -2223.1615 0 40300 -2223.1615 -2223.1615 -0.00098682389 -0.00010613241 -0.0019184374 -0.00093590184 -2223.1615 0 40400 -2223.1615 -2223.1615 -1.3464118e-07 9.4541049e-07 -1.5222632e-06 1.7292917e-07 -2223.1615 0 40452 -2223.1615 -2223.1615 -4.6205394e-07 -4.5316384e-07 2.3534573e-07 -1.1683437e-06 -2223.1615 0 Loop time of 2.1901 on 1 procs for 581 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 = -2223.16097989 -2223.16152992 -2223.16152992 Force two-norm initial, final = 1.45614 1.27031e-09 Force max component initial, final = 1.24679 1.10814e-09 Final line search alpha, max atom move = 1 1.10814e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6595 | 1.6595 | 1.6595 | 0.0 | 75.77 Neigh | 0.24066 | 0.24066 | 0.24066 | 0.0 | 10.99 Comm | 0.088228 | 0.088228 | 0.088228 | 0.0 | 4.03 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.03 Other | | 0.2008 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59732 ave 59732 max 59732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59732 Ave neighs/atom = 514.931 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 : 40452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40452 -2223.2584 -2223.2584 -499.44915 446.16081 -586.60073 -1357.9075 -2223.2584 0 40500 -2223.259 -2223.259 -127.99392 -113.33134 -106.8994 -163.75102 -2223.259 0 40600 -2223.259 -2223.259 -6.756111 -6.0672206 -10.122032 -4.0790801 -2223.259 0 40700 -2223.259 -2223.259 -0.5035914 0.3358587 -1.2344609 -0.61217196 -2223.259 0 40800 -2223.259 -2223.259 0.32518194 0.55457559 0.0086358181 0.41233442 -2223.259 0 40894 -2223.259 -2223.259 -0.0026581816 -0.0029541339 0.00038617059 -0.0054065815 -2223.259 0 Loop time of 1.71722 on 1 procs for 442 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.25841259 -2223.25900612 -2223.25900612 Force two-norm initial, final = 1.52241 1.43883e-05 Force max component initial, final = 1.28789 5.12785e-06 Final line search alpha, max atom move = 1 5.12785e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3619 | 1.3619 | 1.3619 | 0.0 | 79.31 Neigh | 0.16894 | 0.16894 | 0.16894 | 0.0 | 9.84 Comm | 0.032748 | 0.032748 | 0.032748 | 0.0 | 1.91 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.03 Other | | 0.1529 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7937 ave 7937 max 7937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59740 ave 59740 max 59740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59740 Ave neighs/atom = 515 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 : 40894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40894 -2223.3597 -2223.3597 -538.39051 422.71343 -616.0529 -1421.8321 -2223.3597 0 40900 -2223.3602 -2223.3602 -239.94956 -159.84453 -383.15329 -176.85087 -2223.3602 0 41000 -2223.3604 -2223.3604 -15.34217 8.9458381 -1.9489841 -53.023363 -2223.3604 0 41100 -2223.3604 -2223.3604 0.28031055 1.6883004 -0.97951306 0.1321443 -2223.3604 0 41194 -2223.3604 -2223.3604 0.14080127 0.049031645 0.1952801 0.17809206 -2223.3604 0 Loop time of 1.21225 on 1 procs for 300 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.35972834 -2223.36037344 -2223.36037344 Force two-norm initial, final = 1.58278 0.000381311 Force max component initial, final = 1.34848 0.000185202 Final line search alpha, max atom move = 1 0.000185202 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84791 | 0.84791 | 0.84791 | 0.0 | 69.95 Neigh | 0.20741 | 0.20741 | 0.20741 | 0.0 | 17.11 Comm | 0.039155 | 0.039155 | 0.039155 | 0.0 | 3.23 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.03 Other | | 0.1173 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7937 ave 7937 max 7937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59772 ave 59772 max 59772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59772 Ave neighs/atom = 515.276 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 : 41194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41194 -2223.4647 -2223.4647 -556.93406 445.17213 -645.19875 -1470.7756 -2223.4647 0 41200 -2223.4651 -2223.4651 -249.9129 -168.01976 -400.31107 -181.40788 -2223.4651 0 41300 -2223.4654 -2223.4654 -33.368111 -63.898486 -22.042979 -14.162868 -2223.4654 0 41400 -2223.4654 -2223.4654 4.6650411 -0.95395193 5.1423238 9.8067514 -2223.4654 0 41500 -2223.4654 -2223.4654 -1.5293407 -2.277376 -1.3942663 -0.91637972 -2223.4654 0 41600 -2223.4654 -2223.4654 -0.024765838 -0.27535415 -1.9263491 2.1274057 -2223.4654 0 41700 -2223.4654 -2223.4654 -0.3607383 -0.41135336 -0.20789608 -0.46296545 -2223.4654 0 41800 -2223.4654 -2223.4654 -0.010596384 -0.0072841342 -0.027051727 0.0025467095 -2223.4654 0 41889 -2223.4654 -2223.4654 0.012347501 0.014771887 0.012436352 0.0098342645 -2223.4654 0 Loop time of 2.52817 on 1 procs for 695 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.46467351 -2223.46536505 -2223.46536505 Force two-norm initial, final = 1.64205 2.1808e-05 Force max component initial, final = 1.39486 1.40088e-05 Final line search alpha, max atom move = 1 1.40088e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8956 | 1.8956 | 1.8956 | 0.0 | 74.98 Neigh | 0.28882 | 0.28882 | 0.28882 | 0.0 | 11.42 Comm | 0.13504 | 0.13504 | 0.13504 | 0.0 | 5.34 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.03 Other | | 0.2077 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59772 ave 59772 max 59772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59772 Ave neighs/atom = 515.276 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41889 -2223.573 -2223.573 -574.4854 467.80287 -674.54372 -1516.7154 -2223.573 0 41900 -2223.5736 -2223.5736 59.050049 736.11982 -448.75964 -110.21004 -2223.5736 0 42000 -2223.5738 -2223.5738 6.6366745 50.260897 -25.538181 -4.8126923 -2223.5738 0 42100 -2223.5738 -2223.5738 0.41131046 2.1426719 -0.28590734 -0.62283314 -2223.5738 0 42200 -2223.5738 -2223.5738 -0.12451927 -1.0567308 0.27798951 0.40518344 -2223.5738 0 42248 -2223.5738 -2223.5738 0.0091963725 0.039312631 0.025188807 -0.03691232 -2223.5738 0 Loop time of 1.37888 on 1 procs for 359 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 = -2223.57301941 -2223.57375597 -2223.57375597 Force two-norm initial, final = 1.69875 7.66419e-05 Force max component initial, final = 1.43838 3.72805e-05 Final line search alpha, max atom move = 1 3.72805e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.005 | 1.005 | 1.005 | 0.0 | 72.88 Neigh | 0.19623 | 0.19623 | 0.19623 | 0.0 | 14.23 Comm | 0.051497 | 0.051497 | 0.051497 | 0.0 | 3.73 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.03 Other | | 0.1256 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59796 ave 59796 max 59796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59796 Ave neighs/atom = 515.483 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 : 42248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42248 -2223.6845 -2223.6845 -590.532 490.75843 -703.47526 -1558.8792 -2223.6845 0 42300 -2223.6853 -2223.6853 27.963696 -4.933444 63.950274 24.874259 -2223.6853 0 42400 -2223.6853 -2223.6853 -5.1767379 1.5264772 -6.6322389 -10.424452 -2223.6853 0 42500 -2223.6853 -2223.6853 0.56844221 0.68830197 1.0648927 -0.047868005 -2223.6853 0 42600 -2223.6853 -2223.6853 0.12167125 -0.09546385 0.50310245 -0.042624831 -2223.6853 0 42700 -2223.6853 -2223.6853 0.11075575 0.08532624 0.12782202 0.11911899 -2223.6853 0 42800 -2223.6853 -2223.6853 0.0022605986 0.0023588924 0.0041381741 0.00028472927 -2223.6853 0 42801 -2223.6853 -2223.6853 -0.00050686482 -0.0002345501 0.00016957276 -0.0014556171 -2223.6853 0 Loop time of 1.96906 on 1 procs for 553 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 = -2223.68451879 -2223.68529819 -2223.68529819 Force two-norm initial, final = 1.75216 1.50683e-06 Force max component initial, final = 1.47832 1.38041e-06 Final line search alpha, max atom move = 1 1.38041e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5837 | 1.5837 | 1.5837 | 0.0 | 80.43 Neigh | 0.17378 | 0.17378 | 0.17378 | 0.0 | 8.83 Comm | 0.064233 | 0.064233 | 0.064233 | 0.0 | 3.26 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.03 Other | | 0.1465 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59796 ave 59796 max 59796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59796 Ave neighs/atom = 515.483 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 : 42801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42801 -2223.7989 -2223.7989 -681.09492 473.44992 -736.43228 -1780.3024 -2223.7989 0 42900 -2223.7998 -2223.7998 60.625743 41.896187 83.292229 56.688813 -2223.7998 0 43000 -2223.7998 -2223.7998 -14.601976 -6.2775998 -18.652715 -18.875612 -2223.7998 0 43100 -2223.7998 -2223.7998 -0.86937057 -0.91232876 -1.4599788 -0.23580412 -2223.7998 0 43200 -2223.7998 -2223.7998 2.1829286 2.4078082 3.3862739 0.75470358 -2223.7998 0 43300 -2223.7998 -2223.7998 -0.050526109 0.18725239 -0.21438026 -0.12445046 -2223.7998 0 43400 -2223.7998 -2223.7998 -0.64561641 -0.73862261 -0.93954948 -0.25867712 -2223.7998 0 43500 -2223.7998 -2223.7998 -0.020675531 -0.026678818 -0.019254935 -0.016092839 -2223.7998 0 43594 -2223.7998 -2223.7998 5.7801709e-06 -0.00068173583 -0.0017413365 0.0024404128 -2223.7998 0 Loop time of 2.96889 on 1 procs for 793 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.79893154 -2223.79980588 -2223.79980588 Force two-norm initial, final = 1.9436 2.94616e-06 Force max component initial, final = 1.68825 2.31424e-06 Final line search alpha, max atom move = 1 2.31424e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2124 | 2.2124 | 2.2124 | 0.0 | 74.52 Neigh | 0.29174 | 0.29174 | 0.29174 | 0.0 | 9.83 Comm | 0.11861 | 0.11861 | 0.11861 | 0.0 | 3.99 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.03 Other | | 0.345 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7936 ave 7936 max 7936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59796 ave 59796 max 59796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59796 Ave neighs/atom = 515.483 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 : 43594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43594 -2223.9161 -2223.9161 -618.53382 537.74176 -760.93361 -1632.4096 -2223.9161 0 43600 -2223.9167 -2223.9167 -286.88687 -203.12113 -463.14852 -194.39095 -2223.9167 0 43700 -2223.917 -2223.917 -18.300198 -31.271199 -13.994443 -9.6349529 -2223.917 0 43800 -2223.917 -2223.917 15.06413 14.722614 31.808739 -1.338963 -2223.917 0 43900 -2223.917 -2223.917 0.77701151 0.027468327 0.97410992 1.3294563 -2223.917 0 44000 -2223.917 -2223.917 -0.23986932 0.074260763 -0.91712263 0.1232539 -2223.917 0 44100 -2223.917 -2223.917 0.042609278 0.0085082985 -0.0066608595 0.12598039 -2223.917 0 44200 -2223.917 -2223.917 0.014673962 0.024386542 0.00031008508 0.019325259 -2223.917 0 44300 -2223.917 -2223.917 -0.00019807261 -0.00020232922 -0.00017930801 -0.0002125806 -2223.917 0 44383 -2223.917 -2223.917 3.8150972e-08 1.1139673e-07 8.8478267e-08 -8.5422083e-08 -2223.917 0 Loop time of 2.75185 on 1 procs for 789 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.91614379 -2223.91700132 -2223.91700132 Force two-norm initial, final = 1.84986 2.99996e-10 Force max component initial, final = 1.54794 1.05627e-10 Final line search alpha, max atom move = 1 1.05627e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.188 | 2.188 | 2.188 | 0.0 | 79.51 Neigh | 0.19191 | 0.19191 | 0.19191 | 0.0 | 6.97 Comm | 0.1028 | 0.1028 | 0.1028 | 0.0 | 3.74 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.017621 | 0.017621 | 0.017621 | 0.0 | 0.64 Other | | 0.2513 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7936 ave 7936 max 7936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59780 ave 59780 max 59780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59780 Ave neighs/atom = 515.345 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44383 -2224.0356 -2224.0356 -629.66111 561.50398 -788.93329 -1661.554 -2224.0356 0 44400 -2224.0363 -2224.0363 75.317844 -48.871795 142.5784 132.24693 -2224.0363 0 44500 -2224.0364 -2224.0364 27.179053 18.737941 6.7101881 56.08903 -2224.0364 0 44600 -2224.0364 -2224.0364 -4.3635573 0.11593427 -4.1983195 -9.0082868 -2224.0364 0 44700 -2224.0364 -2224.0364 -0.36994956 -1.6288635 0.71816918 -0.1991544 -2224.0364 0 44800 -2224.0364 -2224.0364 0.17203507 -0.10528684 0.91782504 -0.29643301 -2224.0364 0 44828 -2224.0364 -2224.0364 0.09754145 0.1127578 0.027549529 0.15231703 -2224.0364 0 Loop time of 1.74513 on 1 procs for 445 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 = -2224.03555874 -2224.03644932 -2224.03644932 Force two-norm initial, final = 1.89206 0.000257534 Force max component initial, final = 1.57552 0.000144432 Final line search alpha, max atom move = 1 0.000144432 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2682 | 1.2682 | 1.2682 | 0.0 | 72.67 Neigh | 0.24627 | 0.24627 | 0.24627 | 0.0 | 14.11 Comm | 0.049422 | 0.049422 | 0.049422 | 0.0 | 2.83 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.03 Other | | 0.1805 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 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 : 44828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44828 -2224.1569 -2224.1569 -638.75898 585.64743 -816.46403 -1685.4603 -2224.1569 0 44900 -2224.1578 -2224.1578 -23.807068 -19.751184 -88.412699 36.742678 -2224.1578 0 45000 -2224.1578 -2224.1578 -0.53312823 0.56172881 -0.19685906 -1.9642544 -2224.1578 0 45100 -2224.1578 -2224.1578 -0.53384675 -1.386401 0.36451521 -0.57965448 -2224.1578 0 45200 -2224.1578 -2224.1578 0.90394271 0.37900087 0.79874562 1.5340817 -2224.1578 0 45300 -2224.1578 -2224.1578 0.01298827 0.064055648 -0.046598103 0.021507265 -2224.1578 0 45400 -2224.1578 -2224.1578 3.6928525e-05 -4.5458159e-05 -0.00014610535 0.00030234909 -2224.1578 0 45500 -2224.1578 -2224.1578 8.2685832e-07 -2.3435982e-06 2.0945788e-06 2.7295944e-06 -2224.1578 0 45600 -2224.1578 -2224.1578 2.0684117e-07 5.750793e-07 6.877077e-07 -6.4226349e-07 -2224.1578 0 45634 -2224.1578 -2224.1578 -2.6674589e-08 2.0953435e-07 6.5145088e-09 -2.9607262e-07 -2224.1578 0 Loop time of 2.95302 on 1 procs for 806 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 = -2224.15687198 -2224.15779137 -2224.15779137 Force two-norm initial, final = 1.92982 3.56075e-10 Force max component initial, final = 1.59814 2.80735e-10 Final line search alpha, max atom move = 1 2.80735e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1879 | 2.1879 | 2.1879 | 0.0 | 74.09 Neigh | 0.27897 | 0.27897 | 0.27897 | 0.0 | 9.45 Comm | 0.10346 | 0.10346 | 0.10346 | 0.0 | 3.50 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.04 Other | | 0.3815 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45634 -2224.2797 -2224.2797 -645.96763 609.83434 -843.54338 -1704.1938 -2224.2797 0 45700 -2224.2806 -2224.2806 -40.178963 -13.524536 -8.5386282 -98.473726 -2224.2806 0 45800 -2224.2806 -2224.2806 1.6181127 1.0410968 3.7206737 0.092567466 -2224.2806 0 45900 -2224.2806 -2224.2806 1.4170333 5.0444314 -0.5169003 -0.27643107 -2224.2806 0 46000 -2224.2806 -2224.2806 -1.1284668 -1.1654968 -0.78610933 -1.4337941 -2224.2806 0 46031 -2224.2806 -2224.2806 0.053101754 0.17888713 0.059563506 -0.079145376 -2224.2806 0 Loop time of 1.4721 on 1 procs for 397 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 = -2224.27969469 -2224.28063668 -2224.28063668 Force two-norm initial, final = 1.96312 0.000237222 Force max component initial, final = 1.61584 0.000169603 Final line search alpha, max atom move = 1 0.000169603 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0516 | 1.0516 | 1.0516 | 0.0 | 71.44 Neigh | 0.22434 | 0.22434 | 0.22434 | 0.0 | 15.24 Comm | 0.057046 | 0.057046 | 0.057046 | 0.0 | 3.88 Output | 0.0076146 | 0.0076146 | 0.0076146 | 0.0 | 0.52 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.03 Other | | 0.131 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59759 ave 59759 max 59759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59759 Ave neighs/atom = 515.164 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46031 -2224.4036 -2224.4036 -650.76864 634.5652 -869.94073 -1716.9304 -2224.4036 0 46100 -2224.4045 -2224.4045 15.847858 27.102438 -39.912457 60.353594 -2224.4045 0 46200 -2224.4046 -2224.4046 -10.890271 8.0191489 -18.392587 -22.297374 -2224.4046 0 46300 -2224.4046 -2224.4046 -0.0049332206 -0.42012007 0.56347284 -0.15815243 -2224.4046 0 46400 -2224.4046 -2224.4046 0.012335469 0.00049703401 0.046970893 -0.010461519 -2224.4046 0 46500 -2224.4046 -2224.4046 0.0088480607 0.005635101 0.012500418 0.0084086635 -2224.4046 0 46600 -2224.4046 -2224.4046 2.1081722e-05 3.3524946e-05 1.5884804e-05 1.3835416e-05 -2224.4046 0 46667 -2224.4046 -2224.4046 -2.1006207e-06 -2.7974842e-06 -1.5221478e-06 -1.9822302e-06 -2224.4046 0 Loop time of 2.32176 on 1 procs for 636 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.40360148 -2224.4045604 -2224.4045604 Force two-norm initial, final = 1.9914 4.46671e-09 Force max component initial, final = 1.62786 2.6522e-09 Final line search alpha, max atom move = 1 2.6522e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7892 | 1.7892 | 1.7892 | 0.0 | 77.06 Neigh | 0.26228 | 0.26228 | 0.26228 | 0.0 | 11.30 Comm | 0.10213 | 0.10213 | 0.10213 | 0.0 | 4.40 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.03 Other | | 0.1672 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59759 ave 59759 max 59759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59759 Ave neighs/atom = 515.164 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46667 -2224.5281 -2224.5281 -653.24611 659.17644 -895.77696 -1723.1378 -2224.5281 0 46700 -2224.529 -2224.529 48.408744 17.094321 59.399157 68.732754 -2224.529 0 46800 -2224.5291 -2224.5291 -42.149967 -33.548911 -16.631261 -76.26973 -2224.5291 0 46900 -2224.5291 -2224.5291 1.308878 1.4391805 0.34129215 2.1461614 -2224.5291 0 47000 -2224.5291 -2224.5291 0.43665626 0.8494192 0.59810955 -0.13755997 -2224.5291 0 47100 -2224.5291 -2224.5291 0.99767223 0.57661162 1.8348492 0.58155586 -2224.5291 0 47167 -2224.5291 -2224.5291 -0.038495751 -0.0066609287 -0.16959026 0.060763938 -2224.5291 0 Loop time of 1.86087 on 1 procs for 500 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 = -2224.52813277 -2224.52910194 -2224.52910194 Force two-norm initial, final = 2.01417 0.000214257 Force max component initial, final = 1.63369 0.000160784 Final line search alpha, max atom move = 1 0.000160784 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3828 | 1.3828 | 1.3828 | 0.0 | 74.31 Neigh | 0.21058 | 0.21058 | 0.21058 | 0.0 | 11.32 Comm | 0.10087 | 0.10087 | 0.10087 | 0.0 | 5.42 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.03 Other | | 0.1659 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59759 ave 59759 max 59759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59759 Ave neighs/atom = 515.164 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 : 47167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47167 -2224.6528 -2224.6528 -653.0992 684.17836 -920.94958 -1722.5264 -2224.6528 0 47200 -2224.6537 -2224.6537 143.16745 6.3050785 295.18867 128.00861 -2224.6537 0 47300 -2224.6538 -2224.6538 2.9863352 3.4725988 1.3899747 4.0964322 -2224.6538 0 47400 -2224.6538 -2224.6538 -1.3830915 -1.169868 -3.3247597 0.34535317 -2224.6538 0 47500 -2224.6538 -2224.6538 -0.90632725 0.062297788 0.029463102 -2.8107426 -2224.6538 0 47600 -2224.6538 -2224.6538 0.052254528 -0.0012826614 0.063627103 0.094419141 -2224.6538 0 47629 -2224.6538 -2224.6538 -0.0038364686 -0.011487216 -0.0056562822 0.005634092 -2224.6538 0 Loop time of 1.75646 on 1 procs for 462 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.65279155 -2224.65376343 -2224.65376343 Force two-norm initial, final = 2.03136 3.03058e-05 Force max component initial, final = 1.63305 1.08898e-05 Final line search alpha, max atom move = 1 1.08898e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3134 | 1.3134 | 1.3134 | 0.0 | 74.78 Neigh | 0.21716 | 0.21716 | 0.21716 | 0.0 | 12.36 Comm | 0.05828 | 0.05828 | 0.05828 | 0.0 | 3.32 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.03 Other | | 0.1669 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 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 : 47629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47629 -2224.777 -2224.777 -650.07954 709.36942 -944.9069 -1714.7011 -2224.777 0 47700 -2224.778 -2224.778 37.306614 -45.41765 50.299966 107.03753 -2224.778 0 47800 -2224.778 -2224.778 1.9245632 8.5670984 -4.1409517 1.347543 -2224.778 0 47900 -2224.778 -2224.778 -0.82102237 0.53536003 -2.7147282 -0.2836989 -2224.778 0 48000 -2224.778 -2224.778 -1.1833638 -1.1242068 -0.72376905 -1.7021155 -2224.778 0 48100 -2224.778 -2224.778 -0.18483109 -0.52495942 0.53050832 -0.56004215 -2224.778 0 48193 -2224.778 -2224.778 0.063792485 0.011171815 0.10060344 0.0796022 -2224.778 0 Loop time of 2.19704 on 1 procs for 564 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.77704137 -2224.77800839 -2224.77800839 Force two-norm initial, final = 2.04252 0.000134613 Force max component initial, final = 1.62557 9.53726e-05 Final line search alpha, max atom move = 1 9.53726e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5681 | 1.5681 | 1.5681 | 0.0 | 71.38 Neigh | 0.32472 | 0.32472 | 0.32472 | 0.0 | 14.78 Comm | 0.12152 | 0.12152 | 0.12152 | 0.0 | 5.53 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.03 Other | | 0.1818 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 146 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48193 -2224.9003 -2224.9003 -644.03816 734.74293 -967.93248 -1698.9249 -2224.9003 0 48200 -2224.901 -2224.901 -33.387779 -185.98201 7.4505132 78.36816 -2224.901 0 48300 -2224.9013 -2224.9013 -10.572424 -13.103997 -12.375919 -6.237357 -2224.9013 0 48400 -2224.9013 -2224.9013 -2.3132585 -3.2027502 -3.1916379 -0.54538754 -2224.9013 0 48500 -2224.9013 -2224.9013 -0.71943841 3.0369744 -3.9994455 -1.1958441 -2224.9013 0 48600 -2224.9013 -2224.9013 -0.23577082 -0.17569721 -0.65896483 0.12734959 -2224.9013 0 48700 -2224.9013 -2224.9013 0.0032707651 0.0028844206 0.0020977384 0.0048301362 -2224.9013 0 48705 -2224.9013 -2224.9013 -0.00041848497 0.00017339907 -5.3962288e-05 -0.0013748917 -2224.9013 0 Loop time of 1.93356 on 1 procs for 512 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.90030711 -2224.90126075 -2224.90126075 Force two-norm initial, final = 2.04729 2.703e-06 Force max component initial, final = 1.61056 1.30339e-06 Final line search alpha, max atom move = 1 1.30339e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4589 | 1.4589 | 1.4589 | 0.0 | 75.45 Neigh | 0.21431 | 0.21431 | 0.21431 | 0.0 | 11.08 Comm | 0.10888 | 0.10888 | 0.10888 | 0.0 | 5.63 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.03 Other | | 0.1506 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 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 : 48705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48705 -2225.022 -2225.022 -634.94533 760.19378 -990.0556 -1674.9742 -2225.022 0 48800 -2225.0229 -2225.0229 -14.228083 -31.439635 1.5264913 -12.771106 -2225.0229 0 48900 -2225.0229 -2225.0229 1.7542109 5.9464531 -3.3897796 2.7059592 -2225.0229 0 49000 -2225.0229 -2225.0229 5.7102597 9.2103827 7.9019161 0.018480392 -2225.0229 0 49100 -2225.0229 -2225.0229 0.0037914317 0.0030190396 0.0034739956 0.00488126 -2225.0229 0 49200 -2225.0229 -2225.0229 -1.8827104e-05 -3.8940955e-05 -2.2090242e-05 4.5498839e-06 -2225.0229 0 49300 -2225.0229 -2225.0229 7.7649277e-08 1.0524628e-07 1.8423338e-07 -5.6531829e-08 -2225.0229 0 49345 -2225.0229 -2225.0229 3.2784412e-07 -8.0361993e-08 -1.8289729e-07 1.2467916e-06 -2225.0229 0 Loop time of 2.29061 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 = -2225.02197278 -2225.02290418 -2225.02290418 Force two-norm initial, final = 2.04567 1.26238e-09 Force max component initial, final = 1.5878 1.18191e-09 Final line search alpha, max atom move = 1 1.18191e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7932 | 1.7932 | 1.7932 | 0.0 | 78.28 Neigh | 0.24544 | 0.24544 | 0.24544 | 0.0 | 10.71 Comm | 0.042571 | 0.042571 | 0.042571 | 0.0 | 1.86 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.03 Other | | 0.2085 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 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 : 49345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49345 -2225.1414 -2225.1414 -698.43174 744.38378 -1015.0931 -1824.5859 -2225.1414 0 49400 -2225.1423 -2225.1423 -44.475802 -117.06383 -69.554564 53.190988 -2225.1423 0 49500 -2225.1424 -2225.1424 1.2374009 -5.1491301 -4.379149 13.240482 -2225.1424 0 49600 -2225.1424 -2225.1424 -3.4966196 -0.073430998 2.3290952 -12.745523 -2225.1424 0 49700 -2225.1424 -2225.1424 0.47247294 0.18424173 0.61439524 0.61878184 -2225.1424 0 49784 -2225.1424 -2225.1424 0.58711664 0.42724965 0.88676749 0.44733278 -2225.1424 0 Loop time of 1.77451 on 1 procs for 439 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.14140337 -2225.14235939 -2225.14235939 Force two-norm initial, final = 2.16171 0.00103447 Force max component initial, final = 1.72956 0.000840573 Final line search alpha, max atom move = 1 0.000840573 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2519 | 1.2519 | 1.2519 | 0.0 | 70.55 Neigh | 0.29629 | 0.29629 | 0.29629 | 0.0 | 16.70 Comm | 0.066229 | 0.066229 | 0.066229 | 0.0 | 3.73 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.012779 | 0.012779 | 0.012779 | 0.0 | 0.72 Other | | 0.1472 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 139 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 : 49784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49784 -2225.2582 -2225.2582 -625.35684 767.32975 -1039.462 -1603.9383 -2225.2582 0 49800 -2225.2589 -2225.2589 -69.186827 -153.43582 10.168993 -64.29365 -2225.2589 0 49900 -2225.259 -2225.259 22.110768 79.989996 -27.667745 14.010054 -2225.259 0 50000 -2225.259 -2225.259 -0.56382142 -0.27010071 -0.08398965 -1.3373739 -2225.259 0 50100 -2225.259 -2225.259 1.6960482 1.8832793 0.65938232 2.5454829 -2225.259 0 50200 -2225.259 -2225.259 0.088361907 -0.062978713 0.010543455 0.31752098 -2225.259 0 50300 -2225.259 -2225.259 0.023936107 0.079508133 -0.061492341 0.053792529 -2225.259 0 50400 -2225.259 -2225.259 0.027746504 0.035015211 0.0091603831 0.039063917 -2225.259 0 50500 -2225.259 -2225.259 0.058282869 0.05240888 0.062116781 0.060322946 -2225.259 0 50600 -2225.259 -2225.259 2.1955219e-06 3.6925143e-06 7.8384885e-08 2.8156664e-06 -2225.259 0 50700 -2225.259 -2225.259 -1.1876535e-07 -6.797406e-08 -1.249505e-07 -1.6337148e-07 -2225.259 0 50752 -2225.259 -2225.259 -4.0858796e-08 2.7711643e-09 -1.4449559e-08 -1.1089799e-07 -2225.259 0 Loop time of 3.44839 on 1 procs for 968 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.25815461 -2225.25901707 -2225.25901707 Force two-norm initial, final = 2.01352 1.16057e-10 Force max component initial, final = 1.52035 1.05119e-10 Final line search alpha, max atom move = 1 1.05119e-10 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7534 | 2.7534 | 2.7534 | 0.0 | 79.85 Neigh | 0.32535 | 0.32535 | 0.32535 | 0.0 | 9.43 Comm | 0.074951 | 0.074951 | 0.074951 | 0.0 | 2.17 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.01 Modify | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 0.04 Other | | 0.2931 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7934 ave 7934 max 7934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 108 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 : 50752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50752 -2225.3712 -2225.3712 -587.15517 836.78169 -1048.7757 -1549.4715 -2225.3712 0 50800 -2225.372 -2225.372 -25.591717 -15.656338 -31.718557 -29.400255 -2225.372 0 50900 -2225.372 -2225.372 -1.8959131 1.2573615 -3.912732 -3.0323689 -2225.372 0 51000 -2225.372 -2225.372 -2.3981941 -0.1139779 -3.2989887 -3.7816158 -2225.372 0 51100 -2225.372 -2225.372 -0.10876014 -0.12872901 -0.12002815 -0.077523251 -2225.372 0 51200 -2225.372 -2225.372 0.0015464324 0.00099664654 0.0015533754 0.0020892753 -2225.372 0 51300 -2225.372 -2225.372 2.9380325e-05 2.9375858e-05 2.3332476e-05 3.5432642e-05 -2225.372 0 51338 -2225.372 -2225.372 -3.7752006e-06 -2.3528041e-06 -5.6055564e-06 -3.3672412e-06 -2225.372 0 Loop time of 2.21002 on 1 procs for 586 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.37119691 -2225.37200908 -2225.37200908 Force two-norm initial, final = 2.00045 6.64562e-09 Force max component initial, final = 1.46867 5.31322e-09 Final line search alpha, max atom move = 1 5.31322e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6126 | 1.6126 | 1.6126 | 0.0 | 72.97 Neigh | 0.30476 | 0.30476 | 0.30476 | 0.0 | 13.79 Comm | 0.054217 | 0.054217 | 0.054217 | 0.0 | 2.45 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.03 Other | | 0.2375 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51338 -2225.4798 -2225.4798 -563.34894 862.05769 -1065.0354 -1487.0691 -2225.4798 0 51400 -2225.4805 -2225.4805 -10.753491 -24.085625 9.3706029 -17.545452 -2225.4805 0 51500 -2225.4805 -2225.4805 1.5156659 1.4158587 1.7920532 1.3390859 -2225.4805 0 51600 -2225.4805 -2225.4805 0.29103429 1.0197001 -0.63532913 0.4887319 -2225.4805 0 51700 -2225.4805 -2225.4805 1.414237 1.853794 0.084163531 2.3047535 -2225.4805 0 51800 -2225.4805 -2225.4805 0.0064873097 -0.027145448 0.055389414 -0.008782037 -2225.4805 0 51900 -2225.4805 -2225.4805 8.8912648e-07 1.4858515e-05 7.5557847e-06 -1.9746921e-05 -2225.4805 0 52000 -2225.4805 -2225.4805 -2.1852745e-07 1.4601001e-07 -6.2736833e-07 -1.7422404e-07 -2225.4805 0 52007 -2225.4805 -2225.4805 2.4367213e-07 3.1510397e-07 1.7634459e-07 2.3956782e-07 -2225.4805 0 Loop time of 2.34537 on 1 procs for 669 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.47977562 -2225.48053078 -2225.48053078 Force two-norm initial, final = 1.97071 8.84767e-10 Force max component initial, final = 1.40948 2.98642e-10 Final line search alpha, max atom move = 1 2.98642e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7169 | 1.7169 | 1.7169 | 0.0 | 73.20 Neigh | 0.20392 | 0.20392 | 0.20392 | 0.0 | 8.69 Comm | 0.12804 | 0.12804 | 0.12804 | 0.0 | 5.46 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.04 Other | | 0.2955 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 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 : 52007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52007 -2225.5831 -2225.5831 -554.4467 842.48694 -1089.0584 -1416.7686 -2225.5831 0 52100 -2225.5838 -2225.5838 -5.092936 35.75439 -54.421369 3.3881705 -2225.5838 0 52200 -2225.5838 -2225.5838 -0.013019472 0.65414655 2.1796294 -2.8728344 -2225.5838 0 52300 -2225.5838 -2225.5838 -0.0057745001 0.73441979 -0.74240692 -0.0093363699 -2225.5838 0 52400 -2225.5838 -2225.5838 -0.64673737 -0.76388012 -0.83785437 -0.33847762 -2225.5838 0 52500 -2225.5838 -2225.5838 -0.0028398329 -0.0064234353 -0.00047798037 -0.001618083 -2225.5838 0 52600 -2225.5838 -2225.5838 -0.0034984054 -0.0042271676 -0.0030937364 -0.003174312 -2225.5838 0 52700 -2225.5838 -2225.5838 -0.00018447293 7.4983766e-05 -0.0012303015 0.00060189899 -2225.5838 0 52800 -2225.5838 -2225.5838 -1.2709434e-06 6.0965284e-07 -3.0294611e-06 -1.3930219e-06 -2225.5838 0 52820 -2225.5838 -2225.5838 -6.1035253e-08 -5.5417029e-08 -6.401081e-08 -6.367792e-08 -2225.5838 0 Loop time of 2.91477 on 1 procs for 813 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.58308967 -2225.58378195 -2225.58378195 Force two-norm initial, final = 1.92308 1.3925e-10 Force max component initial, final = 1.3428 6.06691e-11 Final line search alpha, max atom move = 1 6.06691e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2604 | 2.2604 | 2.2604 | 0.0 | 77.55 Neigh | 0.28764 | 0.28764 | 0.28764 | 0.0 | 9.87 Comm | 0.081885 | 0.081885 | 0.081885 | 0.0 | 2.81 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.03 Other | | 0.2836 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 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 : 52820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52820 -2225.6804 -2225.6804 -503.44296 911.37583 -1092.1268 -1329.5779 -2225.6804 0 52900 -2225.681 -2225.681 6.7873927 5.0791236 3.2348868 12.048168 -2225.681 0 53000 -2225.681 -2225.681 1.0615692 2.6173545 3.3254397 -2.7580866 -2225.681 0 53100 -2225.681 -2225.681 0.58205369 -1.4127221 1.4068374 1.7520457 -2225.681 0 53200 -2225.681 -2225.681 -0.84256562 -0.74648314 1.2547674 -3.0359811 -2225.681 0 53300 -2225.681 -2225.681 0.0015902474 0.078731774 -0.12170055 0.047739516 -2225.681 0 53400 -2225.681 -2225.681 0.009075403 -0.041870111 0.061652716 0.0074436039 -2225.681 0 53404 -2225.681 -2225.681 -0.033146628 -0.026250566 -0.011245955 -0.061943364 -2225.681 0 Loop time of 2.22206 on 1 procs for 584 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 = -2225.68036855 -2225.68098866 -2225.68098866 Force two-norm initial, final = 1.89092 6.89166e-05 Force max component initial, final = 1.26013 5.87083e-05 Final line search alpha, max atom move = 1 5.87083e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7539 | 1.7539 | 1.7539 | 0.0 | 78.93 Neigh | 0.20789 | 0.20789 | 0.20789 | 0.0 | 9.36 Comm | 0.096529 | 0.096529 | 0.096529 | 0.0 | 4.34 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.03 Other | | 0.1628 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 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 : 53404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53404 -2225.7707 -2225.7707 -466.93934 935.4577 -1102.5383 -1233.7375 -2225.7707 0 53500 -2225.7712 -2225.7712 9.7772838 -82.172742 48.509906 62.994687 -2225.7712 0 53600 -2225.7712 -2225.7712 -1.0119423 2.7978312 -4.3376957 -1.4959623 -2225.7712 0 53700 -2225.7712 -2225.7712 2.4334295 -0.1312373 3.9699685 3.4615574 -2225.7712 0 53800 -2225.7712 -2225.7712 -0.35313804 0.74477207 -1.8505598 0.046373623 -2225.7712 0 53900 -2225.7712 -2225.7712 0.22685942 0.31370622 -0.1130908 0.47996286 -2225.7712 0 53995 -2225.7712 -2225.7712 0.18849431 -0.011211245 -0.033042905 0.60973707 -2225.7712 0 Loop time of 2.13526 on 1 procs for 591 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.77067347 -2225.77121824 -2225.77121824 Force two-norm initial, final = 1.84194 0.000595957 Force max component initial, final = 1.16926 0.000577877 Final line search alpha, max atom move = 1 0.000577877 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6918 | 1.6918 | 1.6918 | 0.0 | 79.23 Neigh | 0.23534 | 0.23534 | 0.23534 | 0.0 | 11.02 Comm | 0.067724 | 0.067724 | 0.067724 | 0.0 | 3.17 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.04 Other | | 0.1395 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59774 ave 59774 max 59774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59774 Ave neighs/atom = 515.293 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 : 53995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53995 -2225.8531 -2225.8531 -425.70802 958.92105 -1110.7093 -1125.3358 -2225.8531 0 54000 -2225.8534 -2225.8534 -806.57565 -35.401093 -1498.9605 -885.36539 -2225.8534 0 54100 -2225.8536 -2225.8536 -3.9347667 -0.8007604 -30.123025 19.119485 -2225.8536 0 54200 -2225.8536 -2225.8536 1.1410842 2.0343228 0.61689536 0.77203436 -2225.8536 0 54300 -2225.8536 -2225.8536 0.53839583 0.62948957 -0.1034718 1.0891697 -2225.8536 0 54400 -2225.8536 -2225.8536 -0.093240345 -0.24355269 0.012419924 -0.048588269 -2225.8536 0 Loop time of 1.57666 on 1 procs for 405 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.85312146 -2225.85358833 -2225.85358833 Force two-norm initial, final = 1.78769 0.000243979 Force max component initial, final = 1.0665 0.000230804 Final line search alpha, max atom move = 1 0.000230804 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0882 | 1.0882 | 1.0882 | 0.0 | 69.02 Neigh | 0.26697 | 0.26697 | 0.26697 | 0.0 | 16.93 Comm | 0.058059 | 0.058059 | 0.058059 | 0.0 | 3.68 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.03 Other | | 0.1628 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59774 ave 59774 max 59774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59774 Ave neighs/atom = 515.293 Neighbor list builds = 101 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 : 54400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54400 -2225.9268 -2225.9268 -380.44927 981.32693 -1116.4339 -1006.2408 -2225.9268 0 54500 -2225.9272 -2225.9272 48.718347 34.3646 90.951045 20.839397 -2225.9272 0 54600 -2225.9272 -2225.9272 2.3570728 -3.0571582 9.4270873 0.70128939 -2225.9272 0 54700 -2225.9272 -2225.9272 0.61257945 0.74506274 0.18261422 0.91006138 -2225.9272 0 54800 -2225.9272 -2225.9272 -0.041011739 -0.11017798 -0.011980623 -0.00087661067 -2225.9272 0 54900 -2225.9272 -2225.9272 -0.00048799697 0.0024379329 -0.0020260154 -0.0018759084 -2225.9272 0 55000 -2225.9272 -2225.9272 -5.3621273e-05 -7.7886691e-05 -3.3827768e-05 -4.9149359e-05 -2225.9272 0 55100 -2225.9272 -2225.9272 2.7772644e-08 2.1914141e-08 1.9120605e-07 -1.2980225e-07 -2225.9272 0 55134 -2225.9272 -2225.9272 1.4096402e-07 1.1025464e-06 -6.4566358e-08 -6.1508799e-07 -2225.9272 0 Loop time of 2.5804 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 = -2225.92681649 -2225.92720452 -2225.92720452 Force two-norm initial, final = 1.73056 1.223e-09 Force max component initial, final = 1.05804 1.04481e-09 Final line search alpha, max atom move = 1 1.04481e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9863 | 1.9863 | 1.9863 | 0.0 | 76.98 Neigh | 0.22207 | 0.22207 | 0.22207 | 0.0 | 8.61 Comm | 0.087919 | 0.087919 | 0.087919 | 0.0 | 3.41 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.016595 | 0.016595 | 0.016595 | 0.0 | 0.64 Other | | 0.2674 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59774 ave 59774 max 59774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59774 Ave neighs/atom = 515.293 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55134 -2225.9909 -2225.9909 -330.25916 1003.2163 -1119.6972 -874.29659 -2225.9909 0 55200 -2225.9912 -2225.9912 -84.407232 -69.474455 -134.83624 -48.911002 -2225.9912 0 55300 -2225.9912 -2225.9912 5.9761192 1.4545808 12.365941 4.1078357 -2225.9912 0 55400 -2225.9912 -2225.9912 1.7520454 -1.0236882 1.6803969 4.5994274 -2225.9912 0 55500 -2225.9912 -2225.9912 0.0030726279 0.019223495 -0.053563869 0.043558257 -2225.9912 0 55592 -2225.9912 -2225.9912 -5.3685099e-05 0.00082488881 -0.0022197719 0.0012338278 -2225.9912 0 Loop time of 1.67735 on 1 procs for 458 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.99085694 -2225.99116878 -2225.99116878 Force two-norm initial, final = 1.67177 2.89546e-06 Force max component initial, final = 1.06111 2.10367e-06 Final line search alpha, max atom move = 1 2.10367e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1791 | 1.1791 | 1.1791 | 0.0 | 70.30 Neigh | 0.18725 | 0.18725 | 0.18725 | 0.0 | 11.16 Comm | 0.095296 | 0.095296 | 0.095296 | 0.0 | 5.68 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.01623 | 0.01623 | 0.01623 | 0.0 | 0.97 Other | | 0.1994 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59774 ave 59774 max 59774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59774 Ave neighs/atom = 515.293 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 : 55592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55592 -2226.0443 -2226.0443 -275.63199 1023.6873 -1120.3193 -730.26393 -2226.0443 0 55600 -2226.0445 -2226.0445 33.666061 5.8087567 42.769088 52.420339 -2226.0445 0 55700 -2226.0446 -2226.0446 9.9350551 -0.041038261 46.119386 -16.273182 -2226.0446 0 55800 -2226.0446 -2226.0446 0.19460374 3.2593024 -3.1485159 0.47302468 -2226.0446 0 55900 -2226.0446 -2226.0446 0.62353571 0.84332817 0.52059252 0.50668643 -2226.0446 0 55928 -2226.0446 -2226.0446 -0.060743836 0.91510612 0.20406184 -1.3013995 -2226.0446 0 Loop time of 1.25768 on 1 procs for 336 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 = -2226.04434811 -2226.04458918 -2226.04458918 Force two-norm initial, final = 1.61391 0.00156272 Force max component initial, final = 1.06168 0.00123329 Final line search alpha, max atom move = 1 0.00123329 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96724 | 0.96724 | 0.96724 | 0.0 | 76.91 Neigh | 0.16193 | 0.16193 | 0.16193 | 0.0 | 12.88 Comm | 0.039346 | 0.039346 | 0.039346 | 0.0 | 3.13 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.03 Other | | 0.08861 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59774 ave 59774 max 59774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59774 Ave neighs/atom = 515.293 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55928 -2226.0864 -2226.0864 -216.61061 1043.7035 -1118.0085 -575.52677 -2226.0864 0 56000 -2226.0866 -2226.0866 6.013546 9.5482481 -17.537976 26.030366 -2226.0866 0 56100 -2226.0866 -2226.0866 3.3906057 -3.6304304 14.848321 -1.046074 -2226.0866 0 56200 -2226.0866 -2226.0866 0.15414098 0.47572775 0.30620455 -0.31950936 -2226.0866 0 56300 -2226.0866 -2226.0866 -0.039670209 -0.030309335 -0.045504746 -0.043196546 -2226.0866 0 56400 -2226.0866 -2226.0866 0.00018129368 0.0022936597 -0.0024110245 0.00066124578 -2226.0866 0 56500 -2226.0866 -2226.0866 -2.0450182e-06 -3.812954e-05 3.0967497e-05 1.0269877e-06 -2226.0866 0 56524 -2226.0866 -2226.0866 -7.127739e-06 -6.0936601e-06 -6.2428344e-06 -9.0467224e-06 -2226.0866 0 Loop time of 2.16355 on 1 procs for 596 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 = -2226.0864115 -2226.08659072 -2226.08659072 Force two-norm initial, final = 1.56119 1.78684e-08 Force max component initial, final = 1.05948 8.57312e-09 Final line search alpha, max atom move = 1 8.57312e-09 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6803 | 1.6803 | 1.6803 | 0.0 | 77.67 Neigh | 0.19459 | 0.19459 | 0.19459 | 0.0 | 8.99 Comm | 0.099611 | 0.099611 | 0.099611 | 0.0 | 4.60 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.03 Other | | 0.1881 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59774 ave 59774 max 59774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59774 Ave neighs/atom = 515.293 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 : 56524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56524 -2226.1162 -2226.1162 -153.1444 1060.2988 -1113.2897 -406.44227 -2226.1162 0 56600 -2226.1163 -2226.1163 -0.32608165 -25.375568 17.424265 6.9730582 -2226.1163 0 56700 -2226.1163 -2226.1163 -1.6208043 -3.1918694 -2.4974484 0.8269049 -2226.1163 0 56800 -2226.1163 -2226.1163 -0.51419839 -1.0822841 -2.1129119 1.6526008 -2226.1163 0 56900 -2226.1163 -2226.1163 0.0078005625 -0.89508408 0.66060273 0.25788304 -2226.1163 0 57000 -2226.1163 -2226.1163 0.078303965 0.11958908 0.091170398 0.02415242 -2226.1163 0 57100 -2226.1163 -2226.1163 0.050622974 0.043104772 0.05471067 0.054053481 -2226.1163 0 57166 -2226.1163 -2226.1163 -0.028005279 -0.023927773 -0.032604686 -0.027483376 -2226.1163 0 Loop time of 2.4034 on 1 procs for 642 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.11619698 -2226.11632695 -2226.11632695 Force two-norm initial, final = 1.51508 5.07019e-05 Force max component initial, final = 1.05499 3.08984e-05 Final line search alpha, max atom move = 1 3.08984e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8183 | 1.8183 | 1.8183 | 0.0 | 75.66 Neigh | 0.18957 | 0.18957 | 0.18957 | 0.0 | 7.89 Comm | 0.12395 | 0.12395 | 0.12395 | 0.0 | 5.16 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.03 Other | | 0.2706 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 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 : 57166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57166 -2226.1329 -2226.1329 -85.634822 1075.9967 -1105.5436 -227.3576 -2226.1329 0 57200 -2226.133 -2226.133 -26.952871 -12.172807 -24.643771 -44.042034 -2226.133 0 57300 -2226.133 -2226.133 -1.6384506 -4.5072847 -0.19915451 -0.20891258 -2226.133 0 57400 -2226.133 -2226.133 1.4675995 -0.74655334 1.7233325 3.4260194 -2226.133 0 57500 -2226.133 -2226.133 -0.43029241 -0.8735355 0.019625575 -0.4369673 -2226.133 0 57600 -2226.133 -2226.133 0.68470502 1.8787307 0.43141012 -0.2560258 -2226.133 0 57700 -2226.133 -2226.133 0.34436675 0.58732142 0.20826026 0.23751858 -2226.133 0 57800 -2226.133 -2226.133 0.37894496 0.58246249 0.32765144 0.22672095 -2226.133 0 57865 -2226.133 -2226.133 -0.37080993 -0.22429519 -0.56499155 -0.32314304 -2226.133 0 Loop time of 2.4628 on 1 procs for 699 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.1328953 -2226.13299247 -2226.13299247 Force two-norm initial, final = 1.48273 0.000880269 Force max component initial, final = 1.04764 0.000535423 Final line search alpha, max atom move = 1 0.000535423 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9638 | 1.9638 | 1.9638 | 0.0 | 79.74 Neigh | 0.21441 | 0.21441 | 0.21441 | 0.0 | 8.71 Comm | 0.08947 | 0.08947 | 0.08947 | 0.0 | 3.63 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.04 Other | | 0.194 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57865 -2226.1358 -2226.1358 -14.56187 1089.5079 -1095.41 -37.783545 -2226.1358 0 57900 -2226.1358 -2226.1358 1.6039989 3.2114673 4.9413192 -3.3407899 -2226.1358 0 58000 -2226.1358 -2226.1358 7.1077164 2.0165321 1.960884 17.345733 -2226.1358 0 58100 -2226.1358 -2226.1358 -1.8971093 -0.53540378 -3.9082967 -1.2476274 -2226.1358 0 58200 -2226.1358 -2226.1358 0.20116258 0.12233136 0.25309495 0.22806144 -2226.1358 0 58278 -2226.1358 -2226.1358 0.12168424 -0.11931827 0.051192227 0.43317875 -2226.1358 0 Loop time of 1.54886 on 1 procs for 413 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 = -2226.13575114 -2226.13583573 -2226.13583573 Force two-norm initial, final = 1.46832 0.000487679 Force max component initial, final = 1.03804 0.00041049 Final line search alpha, max atom move = 1 0.00041049 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1181 | 1.1181 | 1.1181 | 0.0 | 72.19 Neigh | 0.22808 | 0.22808 | 0.22808 | 0.0 | 14.73 Comm | 0.077276 | 0.077276 | 0.077276 | 0.0 | 4.99 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.04 Other | | 0.1248 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58278 -2226.1287 -2226.1287 37.057676 -1086.584 1099.5605 98.196501 -2226.1287 0 58300 -2226.1288 -2226.1288 3.1371647 7.1483129 1.6875789 0.57560218 -2226.1288 0 58400 -2226.1288 -2226.1288 -1.1810676 0.31748617 -1.3994777 -2.4612112 -2226.1288 0 58500 -2226.1288 -2226.1288 -0.24768357 -0.39429519 0.16597756 -0.51473308 -2226.1288 0 58600 -2226.1288 -2226.1288 -0.27227917 -0.37919645 -0.48533444 0.047693385 -2226.1288 0 58649 -2226.1288 -2226.1288 -0.039503714 -0.070959674 -0.024041623 -0.023509846 -2226.1288 0 Loop time of 1.35398 on 1 procs for 371 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 = -2226.12867937 -2226.12876536 -2226.12876536 Force two-norm initial, final = 1.47181 9.94953e-05 Force max component initial, final = 1.04197 6.72462e-05 Final line search alpha, max atom move = 1 6.72462e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0221 | 1.0221 | 1.0221 | 0.0 | 75.49 Neigh | 0.10679 | 0.10679 | 0.10679 | 0.0 | 7.89 Comm | 0.094227 | 0.094227 | 0.094227 | 0.0 | 6.96 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.03 Other | | 0.1303 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 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 : 58649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58649 -2226.108 -2226.108 107.34822 -1073.9632 1111.1977 284.81015 -2226.108 0 58700 -2226.1081 -2226.1081 -7.0191255 -15.707706 6.8955029 -12.245174 -2226.1081 0 58800 -2226.1081 -2226.1081 0.49919736 -3.9996393 8.9316422 -3.4344109 -2226.1081 0 58900 -2226.1081 -2226.1081 0.016501423 0.00126029 0.21598161 -0.16773764 -2226.1081 0 59000 -2226.1081 -2226.1081 0.0057982439 0.0028681671 -0.0017825204 0.016309085 -2226.1081 0 59100 -2226.1081 -2226.1081 4.5655019e-05 3.1460763e-05 3.2473169e-05 7.3031125e-05 -2226.1081 0 59175 -2226.1081 -2226.1081 9.8403165e-09 4.2081723e-08 4.632752e-08 -5.8888293e-08 -2226.1081 0 Loop time of 1.94803 on 1 procs for 526 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.107996 -2226.1081014 -2226.1081014 Force two-norm initial, final = 1.49493 1.59679e-10 Force max component initial, final = 1.053 5.58039e-11 Final line search alpha, max atom move = 1 5.58039e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.511 | 1.511 | 1.511 | 0.0 | 77.57 Neigh | 0.1788 | 0.1788 | 0.1788 | 0.0 | 9.18 Comm | 0.044178 | 0.044178 | 0.044178 | 0.0 | 2.27 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.03 Other | | 0.2132 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 59175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59175 -2226.0745 -2226.0745 174.06318 -1059.2115 1119.9695 461.43156 -2226.0745 0 59200 -2226.0746 -2226.0746 -24.937702 -79.125651 4.5260109 -0.21346657 -2226.0746 0 59300 -2226.0746 -2226.0746 -11.602422 -26.461214 3.2142838 -11.560335 -2226.0746 0 59400 -2226.0746 -2226.0746 -1.6276668 -2.9940046 -1.6468124 -0.24218331 -2226.0746 0 59500 -2226.0746 -2226.0746 0.94428016 0.92938637 0.96909979 0.9343543 -2226.0746 0 59505 -2226.0746 -2226.0746 -0.15944877 -0.095438061 0.022897643 -0.40580588 -2226.0746 0 Loop time of 1.27389 on 1 procs for 330 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 = -2226.07446894 -2226.07461278 -2226.07461278 Force two-norm initial, final = 1.53428 0.000483602 Force max component initial, final = 1.06132 0.000384553 Final line search alpha, max atom move = 1 0.000384553 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94394 | 0.94394 | 0.94394 | 0.0 | 74.10 Neigh | 0.11252 | 0.11252 | 0.11252 | 0.0 | 8.83 Comm | 0.040371 | 0.040371 | 0.040371 | 0.0 | 3.17 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.03 Other | | 0.1765 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7905 ave 7905 max 7905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 59505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59505 -2226.0289 -2226.0289 236.53341 -1042.7242 1125.7865 626.53791 -2226.0289 0 59600 -2226.0291 -2226.0291 -2.9317405 -4.4998548 -2.0921838 -2.2031828 -2226.0291 0 59700 -2226.0291 -2226.0291 0.66080448 0.30562578 2.9505063 -1.2737186 -2226.0291 0 59800 -2226.0291 -2226.0291 -0.55998656 -0.65164302 -0.71240087 -0.3159158 -2226.0291 0 59897 -2226.0291 -2226.0291 0.2578226 -0.29118838 0.52969844 0.53495773 -2226.0291 0 Loop time of 1.44631 on 1 procs for 392 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 = -2226.02892047 -2226.02911836 -2226.02911836 Force two-norm initial, final = 1.58497 0.000772674 Force max component initial, final = 1.06684 0.000506944 Final line search alpha, max atom move = 1 0.000506944 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0618 | 1.0618 | 1.0618 | 0.0 | 73.41 Neigh | 0.18054 | 0.18054 | 0.18054 | 0.0 | 12.48 Comm | 0.091816 | 0.091816 | 0.091816 | 0.0 | 6.35 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.03 Other | | 0.1116 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 59897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59897 -2225.9722 -2225.9722 295.32244 -1024.6486 1129.1799 781.43604 -2225.9722 0 59900 -2225.9723 -2225.9723 122.61519 -117.30956 112.1392 373.01592 -2225.9723 0 60000 -2225.9725 -2225.9725 -2.9899545 -47.908911 1.6884827 37.250565 -2225.9725 0 60100 -2225.9725 -2225.9725 1.5328285 -2.0982108 3.4629852 3.2337113 -2225.9725 0 60200 -2225.9725 -2225.9725 -1.1068324 -4.7388195 2.7549192 -1.3365969 -2225.9725 0 60300 -2225.9725 -2225.9725 -0.43147547 -0.39529791 -0.63670684 -0.26242168 -2225.9725 0 60400 -2225.9725 -2225.9725 -0.081024457 -0.10534141 -0.11433404 -0.023397914 -2225.9725 0 60478 -2225.9725 -2225.9725 0.016416657 0.017106941 0.01363524 0.018507789 -2225.9725 0 Loop time of 2.1101 on 1 procs for 581 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 = -2225.97221104 -2225.97247409 -2225.97247409 Force two-norm initial, final = 1.64348 2.77499e-05 Force max component initial, final = 1.07007 1.75388e-05 Final line search alpha, max atom move = 1 1.75388e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6842 | 1.6842 | 1.6842 | 0.0 | 79.81 Neigh | 0.18799 | 0.18799 | 0.18799 | 0.0 | 8.91 Comm | 0.038447 | 0.038447 | 0.038447 | 0.0 | 1.82 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.03 Other | | 0.1986 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60478 -2225.9052 -2225.9052 349.04899 -1004.5811 1128.7093 923.01878 -2225.9052 0 60500 -2225.9055 -2225.9055 -25.190114 -27.172323 -49.651777 1.253757 -2225.9055 0 60600 -2225.9056 -2225.9056 -17.542743 1.3610063 -16.886028 -37.103208 -2225.9056 0 60700 -2225.9056 -2225.9056 -0.93166755 -0.31568032 1.5609493 -4.0402716 -2225.9056 0 60800 -2225.9056 -2225.9056 0.31794019 1.1975467 0.19142688 -0.435153 -2225.9056 0 60900 -2225.9056 -2225.9056 -0.1302551 -0.17171603 0.00012865297 -0.21917792 -2225.9056 0 61000 -2225.9056 -2225.9056 -0.26673928 -0.56535978 -0.22302917 -0.01182888 -2225.9056 0 61100 -2225.9056 -2225.9056 -0.056090305 -0.0052940437 -0.038731855 -0.12424502 -2225.9056 0 61200 -2225.9056 -2225.9056 -0.047494279 -0.018930987 -0.043596151 -0.079955698 -2225.9056 0 61300 -2225.9056 -2225.9056 1.0163835e-05 2.8354595e-05 4.0997127e-06 -1.9628019e-06 -2225.9056 0 61397 -2225.9056 -2225.9056 2.2313803e-09 -1.4960596e-09 -6.3473643e-08 7.1663843e-08 -2225.9056 0 Loop time of 3.23675 on 1 procs for 919 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 = -2225.90522452 -2225.90556096 -2225.90556096 Force two-norm initial, final = 1.70366 8.46994e-10 Force max component initial, final = 1.06964 1.84643e-10 Final line search alpha, max atom move = 1 1.84643e-10 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5918 | 2.5918 | 2.5918 | 0.0 | 80.07 Neigh | 0.23751 | 0.23751 | 0.23751 | 0.0 | 7.34 Comm | 0.11562 | 0.11562 | 0.11562 | 0.0 | 3.57 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.04 Other | | 0.2905 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 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 : 61397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61397 -2225.8289 -2225.8289 398.50333 -983.55003 1125.9931 1053.0669 -2225.8289 0 61400 -2225.8289 -2225.8289 204.83737 -60.75211 140.26048 535.00373 -2225.8289 0 61500 -2225.8293 -2225.8293 6.4260656 -11.970844 31.422407 -0.17336626 -2225.8293 0 61600 -2225.8293 -2225.8293 0.6621263 -1.9676786 -0.65073826 4.6047958 -2225.8293 0 61700 -2225.8293 -2225.8293 0.9117177 1.4265424 1.6302931 -0.32168241 -2225.8293 0 61800 -2225.8293 -2225.8293 -0.77292213 0.52011086 -1.0558437 -1.7830335 -2225.8293 0 61817 -2225.8293 -2225.8293 0.093309271 0.051626566 0.18072749 0.047573756 -2225.8293 0 Loop time of 1.60487 on 1 procs for 420 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.82885909 -2225.82927344 -2225.82927344 Force two-norm initial, final = 1.76461 0.000225884 Force max component initial, final = 1.06708 0.000171269 Final line search alpha, max atom move = 1 0.000171269 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1783 | 1.1783 | 1.1783 | 0.0 | 73.42 Neigh | 0.16143 | 0.16143 | 0.16143 | 0.0 | 10.06 Comm | 0.090538 | 0.090538 | 0.090538 | 0.0 | 5.64 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.03 Other | | 0.1739 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61817 -2225.744 -2225.744 443.53126 -961.35041 1120.8364 1171.1077 -2225.744 0 61900 -2225.7445 -2225.7445 9.389661 26.207507 -12.83011 14.791586 -2225.7445 0 62000 -2225.7445 -2225.7445 -0.46872717 10.37256 -5.2045473 -6.5741944 -2225.7445 0 62100 -2225.7445 -2225.7445 -1.874272 -3.2349306 -1.8743243 -0.51356106 -2225.7445 0 62200 -2225.7445 -2225.7445 -0.30688708 -1.2402287 0.11683259 0.20273491 -2225.7445 0 62300 -2225.7445 -2225.7445 0.0023553169 0.0016222717 -0.0058397654 0.011283444 -2225.7445 0 62400 -2225.7445 -2225.7445 0.001331435 0.0013023687 -0.00032909051 0.0030210267 -2225.7445 0 62500 -2225.7445 -2225.7445 0.00024355054 0.0002188423 0.00049440365 1.7405671e-05 -2225.7445 0 62533 -2225.7445 -2225.7445 -6.9807877e-05 -0.00011102768 -1.9105335e-05 -7.9290614e-05 -2225.7445 0 Loop time of 2.60055 on 1 procs for 716 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.74401528 -2225.74450907 -2225.74450907 Force two-norm initial, final = 1.82338 1.39691e-07 Force max component initial, final = 1.10986 1.05228e-07 Final line search alpha, max atom move = 1 1.05228e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0286 | 2.0286 | 2.0286 | 0.0 | 78.01 Neigh | 0.17669 | 0.17669 | 0.17669 | 0.0 | 6.79 Comm | 0.12952 | 0.12952 | 0.12952 | 0.0 | 4.98 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.03 Other | | 0.2647 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7905 ave 7905 max 7905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59774 ave 59774 max 59774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59774 Ave neighs/atom = 515.293 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 : 62533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62533 -2225.6516 -2225.6516 502.72358 -908.10162 1113.8642 1302.4082 -2225.6516 0 62600 -2225.6522 -2225.6522 22.390412 36.793239 -11.017622 41.395618 -2225.6522 0 62700 -2225.6522 -2225.6522 -3.3143064 -1.5117928 -7.8591653 -0.57196108 -2225.6522 0 62800 -2225.6522 -2225.6522 -0.13915525 -0.34734398 -0.19995104 0.12982927 -2225.6522 0 62869 -2225.6522 -2225.6522 0.26895857 -0.18989459 -0.87350338 1.8702737 -2225.6522 0 Loop time of 1.3221 on 1 procs for 336 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 = -2225.65164369 -2225.65222293 -2225.65222293 Force two-norm initial, final = 1.88099 0.0019728 Force max component initial, final = 1.23432 0.00177249 Final line search alpha, max atom move = 1 0.00177249 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95027 | 0.95027 | 0.95027 | 0.0 | 71.88 Neigh | 0.22609 | 0.22609 | 0.22609 | 0.0 | 17.10 Comm | 0.069546 | 0.069546 | 0.069546 | 0.0 | 5.26 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.03 Other | | 0.07569 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59766 ave 59766 max 59766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59766 Ave neighs/atom = 515.224 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 : 62869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62869 -2225.5526 -2225.5526 538.84362 -870.2635 1111.1646 1375.6298 -2225.5526 0 62900 -2225.5532 -2225.5532 0.20744625 53.587659 -51.087338 -1.8779824 -2225.5532 0 63000 -2225.5532 -2225.5532 -42.071862 -38.433439 3.2337674 -91.015914 -2225.5532 0 63100 -2225.5532 -2225.5532 1.4941388 1.4020243 1.4924721 1.5879201 -2225.5532 0 63200 -2225.5532 -2225.5532 0.13209179 0.16123065 0.22185923 0.013185484 -2225.5532 0 Loop time of 1.30667 on 1 procs for 331 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 = -2225.55260145 -2225.55324959 -2225.55324959 Force two-norm initial, final = 1.91598 0.000396162 Force max component initial, final = 1.30375 0.000210266 Final line search alpha, max atom move = 1 0.000210266 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95166 | 0.95166 | 0.95166 | 0.0 | 72.83 Neigh | 0.21869 | 0.21869 | 0.21869 | 0.0 | 16.74 Comm | 0.041045 | 0.041045 | 0.041045 | 0.0 | 3.14 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.03 Other | | 0.0948 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59766 ave 59766 max 59766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59766 Ave neighs/atom = 515.224 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 : 63200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63200 -2225.4478 -2225.4478 551.11427 -890.28144 1090.1563 1453.468 -2225.4478 0 63300 -2225.4485 -2225.4485 -6.6469858 -85.259282 25.178892 40.139432 -2225.4485 0 63400 -2225.4485 -2225.4485 -1.7857937 -6.7372407 7.9868998 -6.6070402 -2225.4485 0 63500 -2225.4485 -2225.4485 -0.14966522 -0.12080662 -0.14315117 -0.18503785 -2225.4485 0 63600 -2225.4485 -2225.4485 0.003479377 0.0023816272 0.0047793006 0.0032772033 -2225.4485 0 63700 -2225.4485 -2225.4485 9.3834416e-07 -8.2979445e-06 1.3352506e-05 -2.2395289e-06 -2225.4485 0 63800 -2225.4485 -2225.4485 9.2645163e-08 1.6083188e-07 2.6010086e-08 9.109352e-08 -2225.4485 0 63835 -2225.4485 -2225.4485 1.3965538e-08 1.1420687e-07 -8.1895042e-08 9.5847914e-09 -2225.4485 0 Loop time of 2.41498 on 1 procs for 635 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.44776666 -2225.44848269 -2225.44848269 Force two-norm initial, final = 1.96966 1.38267e-10 Force max component initial, final = 1.37756 1.0825e-10 Final line search alpha, max atom move = 1 1.0825e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7803 | 1.7803 | 1.7803 | 0.0 | 73.72 Neigh | 0.30408 | 0.30408 | 0.30408 | 0.0 | 12.59 Comm | 0.12189 | 0.12189 | 0.12189 | 0.0 | 5.05 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.03 Other | | 0.2078 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59766 ave 59766 max 59766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59766 Ave neighs/atom = 515.224 Neighbor list builds = 134 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63835 -2225.3379 -2225.3379 578.25445 -865.53757 1075.4507 1524.8502 -2225.3379 0 63900 -2225.3387 -2225.3387 -12.506116 -38.519593 0.10153993 0.89970614 -2225.3387 0 64000 -2225.3387 -2225.3387 -7.7675399 -12.891184 1.2228847 -11.634321 -2225.3387 0 64100 -2225.3387 -2225.3387 -0.015423475 0.17971099 -0.095848526 -0.1301329 -2225.3387 0 64200 -2225.3387 -2225.3387 0.0087799871 0.08911032 0.02200593 -0.084776288 -2225.3387 0 64300 -2225.3387 -2225.3387 -0.0020720844 -0.014280563 -0.0034144935 0.011478804 -2225.3387 0 64311 -2225.3387 -2225.3387 -0.093191698 -0.20194468 -0.13835048 0.060720067 -2225.3387 0 Loop time of 1.72872 on 1 procs for 476 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 = -2225.33791048 -2225.33869012 -2225.33869012 Force two-norm initial, final = 2.00562 0.000242313 Force max component initial, final = 1.44526 0.000191417 Final line search alpha, max atom move = 1 0.000191417 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2677 | 1.2677 | 1.2677 | 0.0 | 73.33 Neigh | 0.23577 | 0.23577 | 0.23577 | 0.0 | 13.64 Comm | 0.048898 | 0.048898 | 0.048898 | 0.0 | 2.83 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.03 Other | | 0.1757 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 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 : 64311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64311 -2225.2238 -2225.2238 601.3018 -840.47788 1058.9122 1585.4711 -2225.2238 0 64400 -2225.2247 -2225.2247 -45.596848 29.697831 -43.963179 -122.5252 -2225.2247 0 64500 -2225.2247 -2225.2247 -12.779832 -18.410048 -5.5045141 -14.424934 -2225.2247 0 64600 -2225.2247 -2225.2247 0.073503495 0.15941662 0.15922021 -0.098126343 -2225.2247 0 64700 -2225.2247 -2225.2247 -0.021516164 0.11550512 0.24217476 -0.42222838 -2225.2247 0 64800 -2225.2247 -2225.2247 0.00030212619 0.00096989068 0.00063672879 -0.00070024091 -2225.2247 0 64878 -2225.2247 -2225.2247 -0.00027604806 -0.00036398281 -0.00026463383 -0.00019952754 -2225.2247 0 Loop time of 2.22394 on 1 procs for 567 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 = -2225.22383375 -2225.22466965 -2225.22466965 Force two-norm initial, final = 2.03446 4.69373e-07 Force max component initial, final = 1.50276 3.45019e-07 Final line search alpha, max atom move = 1 3.45019e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5537 | 1.5537 | 1.5537 | 0.0 | 69.86 Neigh | 0.35615 | 0.35615 | 0.35615 | 0.0 | 16.01 Comm | 0.13337 | 0.13337 | 0.13337 | 0.0 | 6.00 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.03 Other | | 0.1799 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59782 Ave neighs/atom = 515.362 Neighbor list builds = 144 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64878 -2225.1064 -2225.1064 677.21952 -745.72675 1068.0937 1709.2917 -2225.1064 0 64900 -2225.1072 -2225.1072 51.451754 -83.368553 -219.5545 457.27832 -2225.1072 0 65000 -2225.1074 -2225.1074 31.953947 -5.7675954 33.598851 68.030585 -2225.1074 0 65100 -2225.1074 -2225.1074 -2.3887321 1.1498904 -5.9479056 -2.3681813 -2225.1074 0 65200 -2225.1074 -2225.1074 0.13028336 -1.053158 0.67223349 0.77177463 -2225.1074 0 65300 -2225.1074 -2225.1074 1.1432923 0.0066148827 1.0308654 2.3923966 -2225.1074 0 65400 -2225.1074 -2225.1074 0.0057128699 -0.037913106 0.17248013 -0.11742841 -2225.1074 0 65461 -2225.1074 -2225.1074 -0.046536595 0.0026130856 0.027601567 -0.16982444 -2225.1074 0 Loop time of 2.20968 on 1 procs for 583 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.10644953 -2225.10735575 -2225.10735575 Force two-norm initial, final = 2.09927 0.000164719 Force max component initial, final = 1.62018 0.000160969 Final line search alpha, max atom move = 1 0.000160969 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6414 | 1.6414 | 1.6414 | 0.0 | 74.28 Neigh | 0.30147 | 0.30147 | 0.30147 | 0.0 | 13.64 Comm | 0.055068 | 0.055068 | 0.055068 | 0.0 | 2.49 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.03 Other | | 0.2109 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 144 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65461 -2224.9864 -2224.9864 635.33029 -789.26167 1020.4904 1674.7621 -2224.9864 0 65500 -2224.9873 -2224.9873 -87.336025 -112.91688 -117.09096 -32.000237 -2224.9873 0 65600 -2224.9874 -2224.9874 16.494674 19.62485 14.667365 15.191806 -2224.9874 0 65700 -2224.9874 -2224.9874 -0.015221132 -0.0067147599 -0.054822918 0.015874282 -2224.9874 0 65800 -2224.9874 -2224.9874 -0.001024889 -0.00066078002 -0.0012172187 -0.0011966683 -2224.9874 0 65900 -2224.9874 -2224.9874 -2.7199154e-06 -1.3163889e-05 7.8296075e-06 -2.8254643e-06 -2224.9874 0 65925 -2224.9874 -2224.9874 -1.142622e-06 -4.0679843e-06 4.9471937e-06 -4.3070756e-06 -2224.9874 0 Loop time of 1.7985 on 1 procs for 464 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.986437 -2224.98735602 -2224.98735602 Force two-norm initial, final = 2.06893 7.72295e-09 Force max component initial, final = 1.5875 4.68948e-09 Final line search alpha, max atom move = 1 4.68948e-09 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3037 | 1.3037 | 1.3037 | 0.0 | 72.49 Neigh | 0.27005 | 0.27005 | 0.27005 | 0.0 | 15.02 Comm | 0.090549 | 0.090549 | 0.090549 | 0.0 | 5.03 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.013278 | 0.013278 | 0.013278 | 0.0 | 0.74 Other | | 0.1208 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59806 ave 59806 max 59806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59806 Ave neighs/atom = 515.569 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65925 -2224.8643 -2224.8643 647.1625 -763.55457 999.26739 1705.7747 -2224.8643 0 66000 -2224.8653 -2224.8653 2.3863123 -29.627683 22.115105 14.671515 -2224.8653 0 66100 -2224.8653 -2224.8653 -6.2156366 3.1567351 -8.337073 -13.466572 -2224.8653 0 66200 -2224.8653 -2224.8653 0.1413485 0.29064409 -0.007021332 0.14042273 -2224.8653 0 66300 -2224.8653 -2224.8653 -0.0079603802 0.026157928 -0.062802571 0.012763503 -2224.8653 0 66362 -2224.8653 -2224.8653 -0.002180597 0.041520913 -0.0030123525 -0.045050351 -2224.8653 0 Loop time of 1.71788 on 1 procs for 437 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.86434868 -2224.86529653 -2224.86529653 Force two-norm initial, final = 2.07597 5.85048e-05 Force max component initial, final = 1.61696 4.27042e-05 Final line search alpha, max atom move = 1 4.27042e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2375 | 1.2375 | 1.2375 | 0.0 | 72.04 Neigh | 0.28729 | 0.28729 | 0.28729 | 0.0 | 16.72 Comm | 0.0334 | 0.0334 | 0.0334 | 0.0 | 1.94 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.03 Other | | 0.1591 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59798 ave 59798 max 59798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59798 Ave neighs/atom = 515.5 Neighbor list builds = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66362 -2224.7409 -2224.7409 693.52383 -723.59054 985.25675 1818.9053 -2224.7409 0 66400 -2224.7418 -2224.7418 -108.02352 7.4794057 -168.61343 -162.93653 -2224.7418 0 66500 -2224.7419 -2224.7419 -3.1197763 -6.5485419 -0.60893759 -2.2018494 -2224.7419 0 66600 -2224.7419 -2224.7419 0.27848707 0.17672473 0.38127615 0.27746034 -2224.7419 0 66700 -2224.7419 -2224.7419 -0.036065106 0.0027263494 -0.046074199 -0.06484747 -2224.7419 0 66800 -2224.7419 -2224.7419 0.00071973308 0.00020199861 0.0010918141 0.00086538654 -2224.7419 0 66883 -2224.7419 -2224.7419 -9.103721e-07 -1.1118984e-06 -1.2747936e-06 -3.4442427e-07 -2224.7419 0 Loop time of 1.9295 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 = -2224.74085487 -2224.74186114 -2224.74186114 Force two-norm initial, final = 2.14389 1.70335e-09 Force max component initial, final = 1.72426 1.20848e-09 Final line search alpha, max atom move = 1 1.20848e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4433 | 1.4433 | 1.4433 | 0.0 | 74.80 Neigh | 0.24014 | 0.24014 | 0.24014 | 0.0 | 12.45 Comm | 0.064698 | 0.064698 | 0.064698 | 0.0 | 3.35 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.03 Other | | 0.1806 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59790 ave 59790 max 59790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59790 Ave neighs/atom = 515.431 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 : 66883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66883 -2224.6167 -2224.6167 679.28084 -681.68336 953.7768 1765.7491 -2224.6167 0 66900 -2224.6176 -2224.6176 16.2706 692.6512 -220.67819 -423.16121 -2224.6176 0 67000 -2224.6177 -2224.6177 7.3347625 23.163198 -9.2961332 8.1372227 -2224.6177 0 67100 -2224.6177 -2224.6177 0.081905672 0.10286518 0.029258385 0.11359345 -2224.6177 0 67200 -2224.6177 -2224.6177 -0.011151279 -0.056065507 -0.098859328 0.121471 -2224.6177 0 67300 -2224.6177 -2224.6177 -0.00059321095 -0.00041590527 -0.00047190889 -0.00089181869 -2224.6177 0 67400 -2224.6177 -2224.6177 -3.044195e-05 -4.9666602e-05 -5.0283237e-05 8.6239891e-06 -2224.6177 0 67500 -2224.6177 -2224.6177 1.8712456e-07 3.3927625e-07 4.103675e-07 -1.8827005e-07 -2224.6177 0 67540 -2224.6177 -2224.6177 -1.0881004e-07 -4.098113e-07 2.4871853e-08 5.8509316e-08 -2224.6177 0 Loop time of 2.47747 on 1 procs for 657 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.61674275 -2224.61772991 -2224.61772991 Force two-norm initial, final = 2.07905 3.94874e-10 Force max component initial, final = 1.67393 3.88526e-10 Final line search alpha, max atom move = 1 3.88526e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.912 | 1.912 | 1.912 | 0.0 | 77.18 Neigh | 0.28975 | 0.28975 | 0.28975 | 0.0 | 11.70 Comm | 0.10342 | 0.10342 | 0.10342 | 0.0 | 4.17 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.03 Other | | 0.1712 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59766 ave 59766 max 59766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59766 Ave neighs/atom = 515.224 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 : 67540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67540 -2224.4924 -2224.4924 662.30596 -686.46505 927.9124 1745.4705 -2224.4924 0 67600 -2224.4934 -2224.4934 143.24108 26.978366 287.12982 115.61506 -2224.4934 0 67700 -2224.4934 -2224.4934 5.7109673 5.6215471 5.2880324 6.2233223 -2224.4934 0 67800 -2224.4934 -2224.4934 0.098590978 0.065586363 0.19355613 0.036630437 -2224.4934 0 67900 -2224.4934 -2224.4934 -0.002569823 -0.035589968 0.034772085 -0.0068915858 -2224.4934 0 68000 -2224.4934 -2224.4934 -0.0013325507 -0.001992531 -0.0013556848 -0.00064943616 -2224.4934 0 68100 -2224.4934 -2224.4934 -0.00012768723 -0.00025552551 -5.7775443e-06 -0.00012175865 -2224.4934 0 68200 -2224.4934 -2224.4934 -1.9222656e-06 -7.6172781e-07 -3.1817404e-06 -1.8233287e-06 -2224.4934 0 68300 -2224.4934 -2224.4934 1.8696386e-08 -7.1727446e-08 1.4390625e-08 1.1342598e-07 -2224.4934 0 68356 -2224.4934 -2224.4934 2.4772466e-08 5.5958793e-08 -7.4098691e-08 9.2457296e-08 -2224.4934 0 Loop time of 2.92022 on 1 procs for 816 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.49241558 -2224.4933961 -2224.4933961 Force two-norm initial, final = 2.05441 1.31719e-10 Force max component initial, final = 1.65477 8.76519e-11 Final line search alpha, max atom move = 1 8.76519e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3377 | 2.3377 | 2.3377 | 0.0 | 80.05 Neigh | 0.27908 | 0.27908 | 0.27908 | 0.0 | 9.56 Comm | 0.066164 | 0.066164 | 0.066164 | 0.0 | 2.27 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.03 Other | | 0.236 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59766 ave 59766 max 59766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59766 Ave neighs/atom = 515.224 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 : 68356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68356 -2224.3684 -2224.3684 680.58964 -642.18796 928.7412 1755.2157 -2224.3684 0 68400 -2224.3693 -2224.3693 -24.649264 -20.715989 -0.47685137 -52.754952 -2224.3693 0 68500 -2224.3694 -2224.3694 0.25939042 3.4200221 2.0035579 -4.6454087 -2224.3694 0 68600 -2224.3694 -2224.3694 -0.48076412 -0.48173991 -0.40584826 -0.55470417 -2224.3694 0 68700 -2224.3694 -2224.3694 0.9059255 0.87880963 0.78293758 1.0560293 -2224.3694 0 68800 -2224.3694 -2224.3694 -0.0009729665 0.0035234944 0.0024119519 -0.0088543458 -2224.3694 0 68823 -2224.3694 -2224.3694 3.9933045e-05 -7.1318656e-05 0.0002423705 -5.1252707e-05 -2224.3694 0 Loop time of 1.79913 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 = -2224.3683867 -2224.36936855 -2224.36936855 Force two-norm initial, final = 2.04934 9.17046e-07 Force max component initial, final = 1.66406 2.29788e-07 Final line search alpha, max atom move = 1 2.29788e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3644 | 1.3644 | 1.3644 | 0.0 | 75.83 Neigh | 0.17631 | 0.17631 | 0.17631 | 0.0 | 9.80 Comm | 0.10716 | 0.10716 | 0.10716 | 0.0 | 5.96 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.03 Other | | 0.1506 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7916 ave 7916 max 7916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59774 ave 59774 max 59774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59774 Ave neighs/atom = 515.293 Neighbor list builds = 120 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68823 -2224.2452 -2224.2452 658.22866 -635.94234 875.58369 1735.0446 -2224.2452 0 68900 -2224.2461 -2224.2461 7.0319431 42.011088 -97.022734 76.107475 -2224.2461 0 69000 -2224.2461 -2224.2461 6.8639609 -3.8297302 5.1518109 19.269802 -2224.2461 0 69100 -2224.2461 -2224.2461 0.095519452 -0.10639035 -0.16061511 0.55356382 -2224.2461 0 69200 -2224.2461 -2224.2461 0.0054026275 0.0051045912 0.0053467478 0.0057565436 -2224.2461 0 69276 -2224.2461 -2224.2461 4.4261336e-05 -0.00015220436 0.00021776672 6.7221641e-05 -2224.2461 0 Loop time of 1.6856 on 1 procs for 453 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.24516582 -2224.24612845 -2224.24612845 Force two-norm initial, final = 2.00974 2.95912e-07 Force max component initial, final = 1.645 2.0647e-07 Final line search alpha, max atom move = 1 2.0647e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2786 | 1.2786 | 1.2786 | 0.0 | 75.85 Neigh | 0.19162 | 0.19162 | 0.19162 | 0.0 | 11.37 Comm | 0.067609 | 0.067609 | 0.067609 | 0.0 | 4.01 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.03 Other | | 0.1471 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7916 ave 7916 max 7916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69276 -2224.1232 -2224.1232 671.48176 -603.81633 886.63396 1731.6277 -2224.1232 0 69300 -2224.124 -2224.124 -134.97116 31.222151 5.5776671 -441.71331 -2224.124 0 69400 -2224.1241 -2224.1241 -42.59581 -58.42259 -44.686159 -24.678682 -2224.1241 0 69500 -2224.1241 -2224.1241 0.33925113 0.64024929 0.3864098 -0.0089056857 -2224.1241 0 69600 -2224.1241 -2224.1241 0.36070083 0.33790715 0.68390878 0.060286552 -2224.1241 0 69700 -2224.1241 -2224.1241 0.0031760233 0.014597886 -0.0077395646 0.0026697482 -2224.1241 0 69718 -2224.1241 -2224.1241 0.00010019452 0.0051782774 -0.0044999824 -0.00037771146 -2224.1241 0 Loop time of 1.64074 on 1 procs for 442 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 = -2224.12316277 -2224.12411302 -2224.12411302 Force two-norm initial, final = 2.00147 6.68612e-06 Force max component initial, final = 1.64182 4.91001e-06 Final line search alpha, max atom move = 1 4.91001e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2546 | 1.2546 | 1.2546 | 0.0 | 76.46 Neigh | 0.17086 | 0.17086 | 0.17086 | 0.0 | 10.41 Comm | 0.068021 | 0.068021 | 0.068021 | 0.0 | 4.15 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.03 Other | | 0.1466 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 69718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69718 -2224.0029 -2224.0029 663.33273 -572.01745 837.33859 1724.6771 -2224.0029 0 69800 -2224.0038 -2224.0038 -0.22489445 5.0064738 16.031209 -21.712366 -2224.0038 0 69900 -2224.0038 -2224.0038 -1.0944806 -1.2502025 -0.67189686 -1.3613424 -2224.0038 0 70000 -2224.0038 -2224.0038 -0.25258285 -0.10785827 -0.44717218 -0.20271809 -2224.0038 0 70080 -2224.0038 -2224.0038 -0.066807207 -0.0091736594 -0.10147198 -0.089775981 -2224.0038 0 Loop time of 0.876886 on 1 procs for 362 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 = -2224.00286622 -2224.00379442 -2224.00379442 Force two-norm initial, final = 1.96668 0.00016053 Force max component initial, final = 1.63529 9.62151e-05 Final line search alpha, max atom move = 1 9.62151e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63833 | 0.63833 | 0.63833 | 0.0 | 72.79 Neigh | 0.11466 | 0.11466 | 0.11466 | 0.0 | 13.08 Comm | 0.043981 | 0.043981 | 0.043981 | 0.0 | 5.02 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.04 Other | | 0.07944 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70080 -2223.8846 -2223.8846 634.1451 -561.7319 791.86589 1672.3013 -2223.8846 0 70100 -2223.8854 -2223.8854 -40.950593 -141.55052 582.67837 -563.97962 -2223.8854 0 70200 -2223.8855 -2223.8855 -14.02779 -2.7767884 -34.38704 -4.9195423 -2223.8855 0 70300 -2223.8855 -2223.8855 0.63936515 0.34420067 0.58630208 0.98759271 -2223.8855 0 70400 -2223.8855 -2223.8855 -0.094556361 0.24609739 -0.49098755 -0.038778922 -2223.8855 0 70500 -2223.8855 -2223.8855 -0.0025209719 -0.0018594527 -0.0020301413 -0.0036733218 -2223.8855 0 70600 -2223.8855 -2223.8855 -2.4127873e-05 3.9866913e-05 -0.00015515021 4.2899676e-05 -2223.8855 0 70627 -2223.8855 -2223.8855 4.748896e-06 3.8993139e-06 4.4506249e-06 5.8967491e-06 -2223.8855 0 Loop time of 1.4111 on 1 procs for 547 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 = -2223.88459797 -2223.8854934 -2223.8854934 Force two-norm initial, final = 1.90284 1.1534e-08 Force max component initial, final = 1.58569 5.5913e-09 Final line search alpha, max atom move = 1 5.5913e-09 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95921 | 0.95921 | 0.95921 | 0.0 | 67.98 Neigh | 0.31007 | 0.31007 | 0.31007 | 0.0 | 21.97 Comm | 0.042765 | 0.042765 | 0.042765 | 0.0 | 3.03 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.05 Other | | 0.09821 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 70627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70627 -2223.7687 -2223.7687 622.11312 -537.45749 763.067 1640.7298 -2223.7687 0 70700 -2223.7696 -2223.7696 -53.436576 -42.828458 -91.438768 -26.042502 -2223.7696 0 70800 -2223.7696 -2223.7696 -2.383297 -5.4744418 -1.0300126 -0.64543679 -2223.7696 0 70900 -2223.7696 -2223.7696 -0.68712191 -0.44483642 -1.1698148 -0.44671451 -2223.7696 0 71000 -2223.7696 -2223.7696 -0.065562454 0.11302629 0.14128013 -0.45099379 -2223.7696 0 71079 -2223.7696 -2223.7696 0.064162853 0.041847129 -0.080093451 0.23073488 -2223.7696 0 Loop time of 0.767523 on 1 procs for 452 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.76871978 -2223.76958564 -2223.76958564 Force two-norm initial, final = 1.85812 0.000404057 Force max component initial, final = 1.55581 0.000218791 Final line search alpha, max atom move = 1 0.000218791 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57706 | 0.57706 | 0.57706 | 0.0 | 75.18 Neigh | 0.093272 | 0.093272 | 0.093272 | 0.0 | 12.15 Comm | 0.028796 | 0.028796 | 0.028796 | 0.0 | 3.75 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.07 Other | | 0.06777 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71079 -2223.6556 -2223.6556 589.17411 -544.59903 733.77169 1578.3497 -2223.6556 0 71100 -2223.6563 -2223.6563 -11.268229 -32.827187 -32.02824 31.050741 -2223.6563 0 71200 -2223.6564 -2223.6564 3.8176935 27.871795 -24.443465 8.0247512 -2223.6564 0 71300 -2223.6564 -2223.6564 1.2064097 0.93026304 2.2777928 0.41117324 -2223.6564 0 71400 -2223.6564 -2223.6564 0.9487938 0.43100526 1.8713482 0.54402791 -2223.6564 0 71500 -2223.6564 -2223.6564 -0.10159866 0.29571276 -0.19216864 -0.4083401 -2223.6564 0 71589 -2223.6564 -2223.6564 0.093200304 0.13031197 0.055945658 0.093343285 -2223.6564 0 Loop time of 1.15342 on 1 procs for 510 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 = -2223.65562233 -2223.65642854 -2223.65642854 Force two-norm initial, final = 1.79663 0.000166166 Force max component initial, final = 1.49671 0.000123578 Final line search alpha, max atom move = 1 0.000123578 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87746 | 0.87746 | 0.87746 | 0.0 | 76.08 Neigh | 0.13778 | 0.13778 | 0.13778 | 0.0 | 11.95 Comm | 0.031924 | 0.031924 | 0.031924 | 0.0 | 2.77 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.05 Other | | 0.1055 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 71589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71589 -2223.5455 -2223.5455 592.80071 -489.87965 704.53108 1563.7507 -2223.5455 0 71600 -2223.5461 -2223.5461 104.02621 -158.62138 157.52034 313.17966 -2223.5461 0 71700 -2223.5462 -2223.5462 -5.7234118 -0.36190432 -21.838609 5.0302783 -2223.5462 0 71800 -2223.5462 -2223.5462 -2.1180103 -2.1891464 -2.6363673 -1.5285173 -2223.5462 0 71900 -2223.5462 -2223.5462 -0.11876668 -0.21695642 0.024094604 -0.16343824 -2223.5462 0 71994 -2223.5462 -2223.5462 -0.035497593 -0.024439899 0.0074841345 -0.089537015 -2223.5462 0 Loop time of 1.19115 on 1 procs for 405 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 = -2223.54547681 -2223.5462494 -2223.5462494 Force two-norm initial, final = 1.75685 0.00015901 Force max component initial, final = 1.48291 8.49079e-05 Final line search alpha, max atom move = 1 8.49079e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86438 | 0.86438 | 0.86438 | 0.0 | 72.57 Neigh | 0.18551 | 0.18551 | 0.18551 | 0.0 | 15.57 Comm | 0.077083 | 0.077083 | 0.077083 | 0.0 | 6.47 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.04 Other | | 0.06362 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71994 -2223.4386 -2223.4386 632.6493 -445.91344 687.50859 1656.3527 -2223.4386 0 72000 -2223.4391 -2223.4391 -131.52007 -469.29722 464.43716 -389.70016 -2223.4391 0 72100 -2223.4394 -2223.4394 5.6744384 -2.626927 7.3654261 12.284816 -2223.4394 0 72200 -2223.4394 -2223.4394 -12.237185 -27.64537 -10.493758 1.4275736 -2223.4394 0 72300 -2223.4394 -2223.4394 1.853166 3.1444072 5.0127299 -2.5976393 -2223.4394 0 72400 -2223.4394 -2223.4394 1.167535 0.94299934 1.3203392 1.2392665 -2223.4394 0 72485 -2223.4394 -2223.4394 -0.017912378 -0.039323343 -0.026161134 0.011747344 -2223.4394 0 Loop time of 1.84913 on 1 procs for 491 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.43861258 -2223.43938386 -2223.43938386 Force two-norm initial, final = 1.81256 5.25034e-05 Force max component initial, final = 1.57078 3.72937e-05 Final line search alpha, max atom move = 1 3.72937e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3818 | 1.3818 | 1.3818 | 0.0 | 74.73 Neigh | 0.21234 | 0.21234 | 0.21234 | 0.0 | 11.48 Comm | 0.09153 | 0.09153 | 0.09153 | 0.0 | 4.95 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.03 Other | | 0.1627 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 72485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72485 -2223.3354 -2223.3354 557.07992 -443.2582 644.34844 1470.1495 -2223.3354 0 72500 -2223.336 -2223.336 -597.99229 -915.83356 -585.85174 -292.29157 -2223.336 0 72600 -2223.3361 -2223.3361 -4.112062 18.24426 -25.716297 -4.8641487 -2223.3361 0 72700 -2223.3361 -2223.3361 -0.80146598 -0.688103 0.48720035 -2.2034953 -2223.3361 0 72760 -2223.3361 -2223.3361 0.34606203 0.045059507 -0.38735401 1.3804806 -2223.3361 0 Loop time of 1.06333 on 1 procs for 275 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 = -2223.33538395 -2223.33606581 -2223.33606581 Force two-norm initial, final = 1.64097 0.00144884 Force max component initial, final = 1.39425 0.0013092 Final line search alpha, max atom move = 1 0.0013092 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63764 | 0.63764 | 0.63764 | 0.0 | 59.97 Neigh | 0.26957 | 0.26957 | 0.26957 | 0.0 | 25.35 Comm | 0.040317 | 0.040317 | 0.040317 | 0.0 | 3.79 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.03 Other | | 0.1154 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 72760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72760 -2223.2358 -2223.2358 566.33436 -389.64725 622.41175 1466.2386 -2223.2358 0 72800 -2223.2364 -2223.2364 -25.737108 68.774868 -38.133076 -107.85312 -2223.2364 0 72900 -2223.2365 -2223.2365 -31.47422 -31.058008 -31.717824 -31.646829 -2223.2365 0 73000 -2223.2365 -2223.2365 0.13113661 -0.17892266 0.10301197 0.46932051 -2223.2365 0 73100 -2223.2365 -2223.2365 -0.0035074869 -0.0015299511 0.010600474 -0.019592984 -2223.2365 0 73118 -2223.2365 -2223.2365 -0.0045678663 -0.0069744279 -0.0020091068 -0.0047200642 -2223.2365 0 Loop time of 0.716098 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.23584311 -2223.23648929 -2223.23648929 Force two-norm initial, final = 1.61375 9.27377e-06 Force max component initial, final = 1.39058 6.61484e-06 Final line search alpha, max atom move = 1 6.61484e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50694 | 0.50694 | 0.50694 | 0.0 | 70.79 Neigh | 0.11771 | 0.11771 | 0.11771 | 0.0 | 16.44 Comm | 0.027635 | 0.027635 | 0.027635 | 0.0 | 3.86 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.06 Other | | 0.06328 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59766 ave 59766 max 59766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59766 Ave neighs/atom = 515.224 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 : 73118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73118 -2223.1403 -2223.1403 516.58695 -398.16942 583.99086 1363.9394 -2223.1403 0 73200 -2223.1409 -2223.1409 -48.978503 -80.597646 -72.627821 6.2899568 -2223.1409 0 73300 -2223.1409 -2223.1409 -0.77517415 -2.6275197 3.0946421 -2.7926449 -2223.1409 0 73400 -2223.1409 -2223.1409 1.5984393 4.3925073 1.9838152 -1.5810047 -2223.1409 0 73500 -2223.1409 -2223.1409 0.058142214 0.43933566 -0.25720182 -0.0077071929 -2223.1409 0 73600 -2223.1409 -2223.1409 0.00026268866 0.00058282574 0.0013071477 -0.0011019074 -2223.1409 0 73700 -2223.1409 -2223.1409 7.2600569e-05 0.00020303234 -7.1039886e-05 8.5809253e-05 -2223.1409 0 73800 -2223.1409 -2223.1409 3.079895e-07 1.6273354e-06 1.078106e-06 -1.7814729e-06 -2223.1409 0 73899 -2223.1409 -2223.1409 -2.2385835e-08 -1.3954137e-08 -3.4305088e-08 -1.8898279e-08 -2223.1409 0 Loop time of 2.49463 on 1 procs for 781 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 = -2223.14032397 -2223.14091033 -2223.14091033 Force two-norm initial, final = 1.51446 9.00008e-11 Force max component initial, final = 1.2936 3.25367e-11 Final line search alpha, max atom move = 1 3.25367e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.901 | 1.901 | 1.901 | 0.0 | 76.20 Neigh | 0.22111 | 0.22111 | 0.22111 | 0.0 | 8.86 Comm | 0.084069 | 0.084069 | 0.084069 | 0.0 | 3.37 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.04 Other | | 0.2873 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7918 ave 7918 max 7918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73899 -2223.0489 -2223.0489 494.93939 -375.85056 553.72866 1306.9401 -2223.0489 0 73900 -2223.0489 -2223.0489 -346.83052 -497.0771 -257.05648 -286.35796 -2223.0489 0 74000 -2223.0494 -2223.0494 14.546841 -51.730248 4.5096611 90.861109 -2223.0494 0 74100 -2223.0494 -2223.0494 -0.72039555 -1.3469813 -0.96989634 0.15569101 -2223.0494 0 74200 -2223.0494 -2223.0494 -0.5838341 -0.43828569 -0.97779373 -0.33542287 -2223.0494 0 74300 -2223.0494 -2223.0494 0.48352976 -0.26999782 0.69445446 1.0261326 -2223.0494 0 74313 -2223.0494 -2223.0494 -0.010862288 -0.020654052 0.0055751569 -0.017507969 -2223.0494 0 Loop time of 1.14089 on 1 procs for 414 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 = -2223.04885573 -2223.04939388 -2223.04939388 Force two-norm initial, final = 1.4478 0.000135729 Force max component initial, final = 1.23958 2.66647e-05 Final line search alpha, max atom move = 1 2.66647e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8751 | 0.8751 | 0.8751 | 0.0 | 76.70 Neigh | 0.099932 | 0.099932 | 0.099932 | 0.0 | 8.76 Comm | 0.07161 | 0.07161 | 0.07161 | 0.0 | 6.28 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.05 Other | | 0.09361 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 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 : 74313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74313 -2222.9616 -2222.9616 491.29397 -349.33721 549.90064 1273.3185 -2222.9616 0 74400 -2222.9621 -2222.9621 41.073258 59.972842 15.664226 47.582707 -2222.9621 0 74500 -2222.9621 -2222.9621 -3.4836781 -2.2612436 -3.1057654 -5.0840252 -2222.9621 0 74600 -2222.9621 -2222.9621 -0.75546927 0.61190338 -2.0856128 -0.79269836 -2222.9621 0 74700 -2222.9621 -2222.9621 -0.32642227 -0.3313593 -0.50574055 -0.14216694 -2222.9621 0 74781 -2222.9621 -2222.9621 0.010139468 0.016964527 0.0052666585 0.0081872189 -2222.9621 0 Loop time of 1.66245 on 1 procs for 468 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 = -2222.9616262 -2222.96212456 -2222.96212456 Force two-norm initial, final = 1.40862 1.94906e-05 Force max component initial, final = 1.20772 1.60912e-05 Final line search alpha, max atom move = 1 1.60912e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2453 | 1.2453 | 1.2453 | 0.0 | 74.91 Neigh | 0.22688 | 0.22688 | 0.22688 | 0.0 | 13.65 Comm | 0.047944 | 0.047944 | 0.047944 | 0.0 | 2.88 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.03 Other | | 0.1417 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59767 ave 59767 max 59767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59767 Ave neighs/atom = 515.233 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 : 74781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74781 -2222.8788 -2222.8788 448.84811 -331.86287 492.90284 1185.5043 -2222.8788 0 74800 -2222.8792 -2222.8792 -128.42943 -105.09347 -94.569236 -185.62559 -2222.8792 0 74900 -2222.8792 -2222.8792 0.85680111 -1.403276 -23.352621 27.326301 -2222.8792 0 75000 -2222.8792 -2222.8792 -0.11440519 0.27031912 -0.8556356 0.24210091 -2222.8792 0 75100 -2222.8792 -2222.8792 -0.0018786077 -0.0096575217 -0.021930751 0.02595245 -2222.8792 0 75200 -2222.8792 -2222.8792 -0.00034677477 -0.00027305124 -0.00087056681 0.00010329373 -2222.8792 0 75300 -2222.8792 -2222.8792 -2.7437167e-06 -5.948881e-06 1.8680312e-06 -4.1503003e-06 -2222.8792 0 75356 -2222.8792 -2222.8792 -1.2881823e-07 -1.8473233e-06 3.7053133e-07 1.0903373e-06 -2222.8792 0 Loop time of 1.4189 on 1 procs for 575 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 = -2222.87878725 -2222.87923012 -2222.87923012 Force two-norm initial, final = 1.308 2.07321e-09 Force max component initial, final = 1.12446 1.75227e-09 Final line search alpha, max atom move = 1 1.75227e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1208 | 1.1208 | 1.1208 | 0.0 | 78.99 Neigh | 0.16753 | 0.16753 | 0.16753 | 0.0 | 11.81 Comm | 0.042455 | 0.042455 | 0.042455 | 0.0 | 2.99 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.04 Other | | 0.08732 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59767 ave 59767 max 59767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59767 Ave neighs/atom = 515.233 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 : 75356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75356 -2222.8004 -2222.8004 424.64953 -310.26721 462.51857 1121.6972 -2222.8004 0 75400 -2222.8008 -2222.8008 -14.847061 -40.225432 26.091882 -30.407634 -2222.8008 0 75500 -2222.8008 -2222.8008 17.079007 17.676698 7.8640172 25.696306 -2222.8008 0 75600 -2222.8008 -2222.8008 0.29200801 2.8991107 1.6568343 -3.679921 -2222.8008 0 75700 -2222.8008 -2222.8008 -0.90145863 0.51347689 -1.4063249 -1.8115279 -2222.8008 0 75800 -2222.8008 -2222.8008 0.0047786208 0.047417787 0.036484722 -0.069566646 -2222.8008 0 75900 -2222.8008 -2222.8008 -1.645127e-05 -0.00029412721 -0.00025708137 0.00050185477 -2222.8008 0 76000 -2222.8008 -2222.8008 9.382388e-05 0.00010841998 0.0001170143 5.6037366e-05 -2222.8008 0 Loop time of 1.97236 on 1 procs for 644 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 = -2222.80043588 -2222.80083256 -2222.80083256 Force two-norm initial, final = 1.23548 1.62096e-07 Force max component initial, final = 1.06397 1.10994e-07 Final line search alpha, max atom move = 1 1.10994e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4924 | 1.4924 | 1.4924 | 0.0 | 75.67 Neigh | 0.14516 | 0.14516 | 0.14516 | 0.0 | 7.36 Comm | 0.11563 | 0.11563 | 0.11563 | 0.0 | 5.86 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.04 Other | | 0.2183 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7938 ave 7938 max 7938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59751 ave 59751 max 59751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59751 Ave neighs/atom = 515.095 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 : 76000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76000 -2222.7267 -2222.7267 399.67863 -300.93872 435.30277 1064.6718 -2222.7267 0 76100 -2222.7271 -2222.7271 31.373666 4.3395083 27.495155 62.286336 -2222.7271 0 76200 -2222.7271 -2222.7271 0.45943178 0.96568421 0.29481408 0.11779703 -2222.7271 0 76300 -2222.7271 -2222.7271 -0.50997183 -1.5388938 1.0616765 -1.0526981 -2222.7271 0 76344 -2222.7271 -2222.7271 0.010847943 0.0043846588 0.042134261 -0.013975089 -2222.7271 0 Loop time of 1.32996 on 1 procs for 344 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 = -2222.72674227 -2222.7270961 -2222.7270961 Force two-norm initial, final = 1.17222 5.01802e-05 Force max component initial, final = 1.0099 3.99675e-05 Final line search alpha, max atom move = 1 3.99675e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91018 | 0.91018 | 0.91018 | 0.0 | 68.44 Neigh | 0.30432 | 0.30432 | 0.30432 | 0.0 | 22.88 Comm | 0.03848 | 0.03848 | 0.03848 | 0.0 | 2.89 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.03 Other | | 0.07652 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59751 ave 59751 max 59751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59751 Ave neighs/atom = 515.095 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 : 76344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76344 -2222.6579 -2222.6579 345.37447 -322.1483 401.75038 956.52133 -2222.6579 0 76400 -2222.6582 -2222.6582 -10.763742 -90.357135 -12.660938 70.726847 -2222.6582 0 76500 -2222.6582 -2222.6582 -2.744094 -4.0730383 -8.6412811 4.4820374 -2222.6582 0 76600 -2222.6582 -2222.6582 -0.41411197 -0.48060871 -0.48943958 -0.27228761 -2222.6582 0 76700 -2222.6582 -2222.6582 0.063932184 -0.28360209 -0.41124473 0.88664337 -2222.6582 0 76746 -2222.6582 -2222.6582 0.051803818 0.15410166 0.030439629 -0.029129834 -2222.6582 0 Loop time of 1.48227 on 1 procs for 402 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.65793151 -2222.65823257 -2222.65823257 Force two-norm initial, final = 1.07276 0.000152602 Force max component initial, final = 0.907336 0.000146182 Final line search alpha, max atom move = 1 0.000146182 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0398 | 1.0398 | 1.0398 | 0.0 | 70.15 Neigh | 0.27337 | 0.27337 | 0.27337 | 0.0 | 18.44 Comm | 0.04215 | 0.04215 | 0.04215 | 0.0 | 2.84 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.03 Other | | 0.1264 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59759 ave 59759 max 59759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59759 Ave neighs/atom = 515.164 Neighbor list builds = 102 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 : 76746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76746 -2222.594 -2222.594 347.79642 -247.61228 371.45239 919.54914 -2222.594 0 76800 -2222.5942 -2222.5942 -23.730647 -16.583404 -26.430781 -28.177756 -2222.5942 0 76900 -2222.5942 -2222.5942 -23.705933 -22.105226 -19.001923 -30.01065 -2222.5942 0 77000 -2222.5942 -2222.5942 -0.20008591 0.86239777 -0.91336363 -0.54929187 -2222.5942 0 77081 -2222.5942 -2222.5942 -0.11090657 0.096429432 0.085733971 -0.5148831 -2222.5942 0 Loop time of 1.07653 on 1 procs for 335 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 = -2222.59395358 -2222.59422149 -2222.59422149 Force two-norm initial, final = 1.00894 0.000521974 Force max component initial, final = 0.872283 0.000488416 Final line search alpha, max atom move = 1 0.000488416 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80297 | 0.80297 | 0.80297 | 0.0 | 74.59 Neigh | 0.14496 | 0.14496 | 0.14496 | 0.0 | 13.47 Comm | 0.022178 | 0.022178 | 0.022178 | 0.0 | 2.06 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.04 Other | | 0.106 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59759 ave 59759 max 59759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59759 Ave neighs/atom = 515.164 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 : 77081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77081 -2222.5349 -2222.5349 378.00147 -222.90458 369.84837 987.06062 -2222.5349 0 77100 -2222.5351 -2222.5351 -193.05099 -260.66513 -200.9204 -117.56745 -2222.5351 0 77200 -2222.5351 -2222.5351 -3.8111498 -9.1733107 -6.7648875 4.5047488 -2222.5351 0 77300 -2222.5351 -2222.5351 -0.88504141 -0.1678519 -1.9550317 -0.53224064 -2222.5351 0 77400 -2222.5351 -2222.5351 -0.09544242 -0.089298661 -0.1828613 -0.014167297 -2222.5351 0 77416 -2222.5351 -2222.5351 -0.0093798795 -0.0065214536 -0.030835713 0.0092175278 -2222.5351 0 Loop time of 0.846238 on 1 procs for 335 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 = -2222.53489401 -2222.53514258 -2222.53514258 Force two-norm initial, final = 1.05446 5.81255e-05 Force max component initial, final = 0.936342 2.92518e-05 Final line search alpha, max atom move = 1 2.92518e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64458 | 0.64458 | 0.64458 | 0.0 | 76.17 Neigh | 0.093818 | 0.093818 | 0.093818 | 0.0 | 11.09 Comm | 0.024455 | 0.024455 | 0.024455 | 0.0 | 2.89 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.05 Other | | 0.08291 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59751 ave 59751 max 59751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59751 Ave neighs/atom = 515.095 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 : 77416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77416 -2222.481 -2222.481 312.81431 -206.14815 318.06217 826.5289 -2222.481 0 77500 -2222.4812 -2222.4812 -18.487691 -53.81736 -6.7452139 5.0994996 -2222.4812 0 77600 -2222.4812 -2222.4812 -2.5256236 -4.206954 0.32696988 -3.6968867 -2222.4812 0 77700 -2222.4812 -2222.4812 -2.0188081 -3.6847011 -3.0422994 0.67057629 -2222.4812 0 77800 -2222.4812 -2222.4812 -0.43977556 -0.061928385 -0.68593605 -0.57146226 -2222.4812 0 77900 -2222.4812 -2222.4812 0.32992457 0.52903638 0.45133468 0.0094026462 -2222.4812 0 77936 -2222.4812 -2222.4812 0.0054673861 -0.067036654 0.023301831 0.060136982 -2222.4812 0 Loop time of 0.954315 on 1 procs for 520 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 = -2222.48096832 -2222.48117047 -2222.48117047 Force two-norm initial, final = 0.894585 0.000167065 Force max component initial, final = 0.784076 6.3595e-05 Final line search alpha, max atom move = 1 6.3595e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7042 | 0.7042 | 0.7042 | 0.0 | 73.79 Neigh | 0.13679 | 0.13679 | 0.13679 | 0.0 | 14.33 Comm | 0.037227 | 0.037227 | 0.037227 | 0.0 | 3.90 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.06 Other | | 0.07543 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7939 ave 7939 max 7939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59771 ave 59771 max 59771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59771 Ave neighs/atom = 515.267 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 : 77936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77936 -2222.4321 -2222.4321 266.32035 -186.32237 280.38971 704.8937 -2222.4321 0 78000 -2222.4323 -2222.4323 10.262761 10.946316 -7.9088245 27.750793 -2222.4323 0 78100 -2222.4323 -2222.4323 -3.4020829 -3.8902733 -3.104021 -3.2119544 -2222.4323 0 78200 -2222.4323 -2222.4323 -0.15285225 0.70535789 0.48146554 -1.6453802 -2222.4323 0 78300 -2222.4323 -2222.4323 -0.010646351 -0.027073828 -0.026462773 0.021597548 -2222.4323 0 78400 -2222.4323 -2222.4323 -0.00013590708 -1.6142907e-05 -0.00014211093 -0.00024946739 -2222.4323 0 78500 -2222.4323 -2222.4323 -4.4843204e-07 2.8889922e-06 -1.314516e-06 -2.9197723e-06 -2222.4323 0 78542 -2222.4323 -2222.4323 -1.2640905e-07 -1.124573e-08 3.8190904e-08 -4.0617233e-07 -2222.4323 0 Loop time of 1.9072 on 1 procs for 606 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 = -2222.4321375 -2222.43229712 -2222.43229712 Force two-norm initial, final = 0.771639 5.72346e-10 Force max component initial, final = 0.6687 3.85316e-10 Final line search alpha, max atom move = 1 3.85316e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5744 | 1.5744 | 1.5744 | 0.0 | 82.55 Neigh | 0.11365 | 0.11365 | 0.11365 | 0.0 | 5.96 Comm | 0.05653 | 0.05653 | 0.05653 | 0.0 | 2.96 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.04 Other | | 0.1618 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7939 ave 7939 max 7939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59771 ave 59771 max 59771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59771 Ave neighs/atom = 515.267 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 : 78542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78542 -2222.3884 -2222.3884 238.65855 -165.87957 250.21239 631.64284 -2222.3884 0 78600 -2222.3885 -2222.3885 -5.4533875 20.575599 -16.321175 -20.614587 -2222.3885 0 78700 -2222.3885 -2222.3885 -0.3833325 0.1895763 1.3042133 -2.6437871 -2222.3885 0 78800 -2222.3885 -2222.3885 -1.0049943 -2.1167939 -0.41104997 -0.48713908 -2222.3885 0 78900 -2222.3885 -2222.3885 -0.39226031 -0.64253803 -0.30252638 -0.2317165 -2222.3885 0 79000 -2222.3885 -2222.3885 -0.087976241 0.017435923 0.031746354 -0.313111 -2222.3885 0 79067 -2222.3885 -2222.3885 0.1224195 0.25329696 0.022655417 0.091306118 -2222.3885 0 Loop time of 1.36008 on 1 procs for 525 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 = -2222.388373 -2222.38850224 -2222.38850224 Force two-norm initial, final = 0.691087 0.000267745 Force max component initial, final = 0.59922 0.000240299 Final line search alpha, max atom move = 1 0.000240299 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91607 | 0.91607 | 0.91607 | 0.0 | 67.35 Neigh | 0.23566 | 0.23566 | 0.23566 | 0.0 | 17.33 Comm | 0.057724 | 0.057724 | 0.057724 | 0.0 | 4.24 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.04 Other | | 0.1499 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 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 : 79067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79067 -2222.3498 -2222.3498 229.70519 -104.62381 224.34467 569.39471 -2222.3498 0 79100 -2222.3499 -2222.3499 17.325913 73.42284 -69.199089 47.753987 -2222.3499 0 79200 -2222.3499 -2222.3499 -2.1395324 -0.8912343 -0.89569888 -4.6316641 -2222.3499 0 79300 -2222.3499 -2222.3499 -1.720248 -1.0122786 -2.2018337 -1.9466317 -2222.3499 0 79400 -2222.3499 -2222.3499 -0.43737191 -0.78527841 -0.24016957 -0.28666775 -2222.3499 0 79500 -2222.3499 -2222.3499 0.00020470508 -0.0013479252 0.0012253583 0.00073668207 -2222.3499 0 79600 -2222.3499 -2222.3499 -1.4028244e-06 -2.7553163e-07 -2.1115946e-06 -1.821347e-06 -2222.3499 0 79656 -2222.3499 -2222.3499 4.4352235e-08 1.0358395e-07 1.411172e-07 -1.1164445e-07 -2222.3499 0 Loop time of 1.62366 on 1 procs for 589 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 = -2222.3497852 -2222.34988966 -2222.34988966 Force two-norm initial, final = 0.613843 3.88302e-10 Force max component initial, final = 0.540174 1.33877e-10 Final line search alpha, max atom move = 1 1.33877e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2398 | 1.2398 | 1.2398 | 0.0 | 76.36 Neigh | 0.12901 | 0.12901 | 0.12901 | 0.0 | 7.95 Comm | 0.066942 | 0.066942 | 0.066942 | 0.0 | 4.12 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.04 Other | | 0.1871 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 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 : 79656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79656 -2222.3164 -2222.3164 163.33146 -161.48338 180.39276 471.085 -2222.3164 0 79700 -2222.3165 -2222.3165 -75.583131 -75.635601 -103.16415 -47.949638 -2222.3165 0 79800 -2222.3165 -2222.3165 -4.8176241 0.016546459 -5.8989523 -8.5704663 -2222.3165 0 79900 -2222.3165 -2222.3165 -1.6305468 -3.595486 0.75068006 -2.0468346 -2222.3165 0 80000 -2222.3165 -2222.3165 0.0041629615 0.0018798252 -0.00016710183 0.010776161 -2222.3165 0 80011 -2222.3165 -2222.3165 0.008540782 0.084775805 -0.081236073 0.022082614 -2222.3165 0 Loop time of 1.06117 on 1 procs for 355 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 = -2222.31641231 -2222.3164889 -2222.3164889 Force two-norm initial, final = 0.524225 0.000113611 Force max component initial, final = 0.446916 8.04274e-05 Final line search alpha, max atom move = 1 8.04274e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86933 | 0.86933 | 0.86933 | 0.0 | 81.92 Neigh | 0.055749 | 0.055749 | 0.055749 | 0.0 | 5.25 Comm | 0.044408 | 0.044408 | 0.044408 | 0.0 | 4.18 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.04 Other | | 0.09116 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 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 : 80011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80011 -2222.2883 -2222.2883 153.85951 -105.84704 159.81555 407.61002 -2222.2883 0 80100 -2222.2883 -2222.2883 0.25959013 1.850993 -3.2990581 2.2268355 -2222.2883 0 80200 -2222.2883 -2222.2883 -1.503042 1.1923665 -1.8271304 -3.8743621 -2222.2883 0 80300 -2222.2883 -2222.2883 0.33334144 -1.047781 1.9490515 0.098753799 -2222.2883 0 80400 -2222.2883 -2222.2883 1.0721028 0.32144349 1.2962747 1.5985902 -2222.2883 0 80500 -2222.2883 -2222.2883 -0.22391356 -0.45146781 -0.45097833 0.23070545 -2222.2883 0 80600 -2222.2883 -2222.2883 0.010922462 0.0061690204 0.0095873499 0.017011015 -2222.2883 0 80631 -2222.2883 -2222.2883 -0.00055532578 0.0094722534 0.0081059072 -0.019244138 -2222.2883 0 Loop time of 2.03027 on 1 procs for 620 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.28826946 -2222.28832644 -2222.28832644 Force two-norm initial, final = 0.446197 2.20678e-05 Force max component initial, final = 0.386701 1.8257e-05 Final line search alpha, max atom move = 1 1.8257e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6528 | 1.6528 | 1.6528 | 0.0 | 81.41 Neigh | 0.15938 | 0.15938 | 0.15938 | 0.0 | 7.85 Comm | 0.036436 | 0.036436 | 0.036436 | 0.0 | 1.79 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.03 Other | | 0.1809 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59771 ave 59771 max 59771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59771 Ave neighs/atom = 515.267 Neighbor list builds = 57 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 : 80631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80631 -2222.2654 -2222.2654 125.30088 -85.961177 129.941 331.92281 -2222.2654 0 80700 -2222.2654 -2222.2654 -12.597707 -0.6976328 -29.441646 -7.6538428 -2222.2654 0 80800 -2222.2654 -2222.2654 -1.2817349 -4.7914873 1.99256 -1.0462773 -2222.2654 0 80900 -2222.2654 -2222.2654 3.6100082 2.2514574 2.7273684 5.8511987 -2222.2654 0 81000 -2222.2654 -2222.2654 -2.3584906 -2.6232556 -2.2529411 -2.199275 -2222.2654 0 81100 -2222.2654 -2222.2654 0.12914029 0.067699044 -0.060514127 0.38023595 -2222.2654 0 81125 -2222.2654 -2222.2654 -0.55244865 -0.87058726 -0.44187292 -0.34488576 -2222.2654 0 Loop time of 1.27362 on 1 procs for 494 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 = -2222.2653529 -2222.26539251 -2222.26539251 Force two-norm initial, final = 0.363958 0.00107766 Force max component initial, final = 0.314899 0.000825944 Final line search alpha, max atom move = 1 0.000825944 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99703 | 0.99703 | 0.99703 | 0.0 | 78.28 Neigh | 0.10926 | 0.10926 | 0.10926 | 0.0 | 8.58 Comm | 0.05894 | 0.05894 | 0.05894 | 0.0 | 4.63 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.04 Other | | 0.1077 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59775 ave 59775 max 59775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59775 Ave neighs/atom = 515.302 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81125 -2222.2477 -2222.2477 96.071103 -66.950692 99.567927 255.59607 -2222.2477 0 81200 -2222.2477 -2222.2477 1.5736046 2.3713281 -0.64449472 2.9939806 -2222.2477 0 81300 -2222.2477 -2222.2477 2.3021146 1.7299445 2.1951686 2.9812307 -2222.2477 0 81400 -2222.2477 -2222.2477 0.34496625 -0.087559978 0.8540214 0.26843732 -2222.2477 0 81500 -2222.2477 -2222.2477 0.087320081 0.016514818 0.39379144 -0.14834602 -2222.2477 0 81600 -2222.2477 -2222.2477 -0.00078160554 -0.13566598 0.0965078 0.036813366 -2222.2477 0 81700 -2222.2477 -2222.2477 -7.3510936e-05 -0.00063953756 0.0001889251 0.00023007966 -2222.2477 0 81795 -2222.2477 -2222.2477 -1.0584974e-05 6.5449071e-06 -6.6351139e-06 -3.1664716e-05 -2222.2477 0 Loop time of 1.97984 on 1 procs for 670 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.24768392 -2222.24770952 -2222.24770952 Force two-norm initial, final = 0.281422 3.94724e-08 Force max component initial, final = 0.242489 3.00409e-08 Final line search alpha, max atom move = 1 3.00409e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5264 | 1.5264 | 1.5264 | 0.0 | 77.10 Neigh | 0.12403 | 0.12403 | 0.12403 | 0.0 | 6.26 Comm | 0.079208 | 0.079208 | 0.079208 | 0.0 | 4.00 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.04 Other | | 0.2493 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59775 ave 59775 max 59775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59775 Ave neighs/atom = 515.302 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 : 81795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81795 -2222.2353 -2222.2353 67.854447 -46.248847 70.126202 179.68599 -2222.2353 0 81800 -2222.2353 -2222.2353 -158.13439 -219.60957 -50.470137 -204.32346 -2222.2353 0 81900 -2222.2353 -2222.2353 -0.77571921 -2.6702316 -0.673643 1.016717 -2222.2353 0 82000 -2222.2353 -2222.2353 0.61450788 2.1007749 1.3120568 -1.569308 -2222.2353 0 82100 -2222.2353 -2222.2353 0.77891121 -0.20639725 -1.27092 3.8140509 -2222.2353 0 82200 -2222.2353 -2222.2353 -0.0037336857 0.012070313 -0.078606458 0.055335088 -2222.2353 0 82300 -2222.2353 -2222.2353 -0.00015780302 -0.00011303047 -0.00017248833 -0.00018789026 -2222.2353 0 82320 -2222.2353 -2222.2353 -0.0005230774 -0.00070122477 -0.0003608427 -0.00050716473 -2222.2353 0 Loop time of 0.967012 on 1 procs for 525 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 = -2222.23527902 -2222.23529445 -2222.23529445 Force two-norm initial, final = 0.199683 8.96707e-07 Force max component initial, final = 0.170472 6.65272e-07 Final line search alpha, max atom move = 1 6.65272e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79712 | 0.79712 | 0.79712 | 0.0 | 82.43 Neigh | 0.039844 | 0.039844 | 0.039844 | 0.0 | 4.12 Comm | 0.029722 | 0.029722 | 0.029722 | 0.0 | 3.07 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.06 Other | | 0.09963 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59775 ave 59775 max 59775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59775 Ave neighs/atom = 515.302 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 : 82320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82320 -2222.2282 -2222.2282 57.990207 9.1393572 49.823879 115.00738 -2222.2282 0 82400 -2222.2282 -2222.2282 0.24966619 1.8900462 -1.127433 -0.013614614 -2222.2282 0 82500 -2222.2282 -2222.2282 -0.17117268 -0.16596422 -0.01129672 -0.3362571 -2222.2282 0 82600 -2222.2282 -2222.2282 0.24115104 0.2668063 0.38723519 0.069411646 -2222.2282 0 82700 -2222.2282 -2222.2282 0.24629359 0.26237013 0.75802731 -0.28151666 -2222.2282 0 82764 -2222.2282 -2222.2282 -0.038088667 -0.078316527 -0.038329081 0.0023796079 -2222.2282 0 Loop time of 1.44602 on 1 procs for 444 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.22815659 -2222.22816524 -2222.22816524 Force two-norm initial, final = 0.129326 8.71727e-05 Force max component initial, final = 0.109111 7.43013e-05 Final line search alpha, max atom move = 1 7.43013e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.185 | 1.185 | 1.185 | 0.0 | 81.95 Neigh | 0.063577 | 0.063577 | 0.063577 | 0.0 | 4.40 Comm | 0.077267 | 0.077267 | 0.077267 | 0.0 | 5.34 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.04 Other | | 0.1195 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59783 ave 59783 max 59783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59783 Ave neighs/atom = 515.371 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 : 82764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82764 -2222.2264 -2222.2264 47.939096 -4.5268671 29.430312 118.91384 -2222.2264 0 82800 -2222.2264 -2222.2264 37.361552 48.396643 49.556516 14.131496 -2222.2264 0 82900 -2222.2264 -2222.2264 -2.1299915 -1.5368331 -4.466607 -0.38653441 -2222.2264 0 83000 -2222.2264 -2222.2264 1.432471 -1.413919 1.0899994 4.6213325 -2222.2264 0 83100 -2222.2264 -2222.2264 -0.52064254 -0.94561391 -0.69640857 0.080094848 -2222.2264 0 83200 -2222.2264 -2222.2264 -0.010007264 0.0046733651 0.0031123956 -0.037807553 -2222.2264 0 83265 -2222.2264 -2222.2264 -0.090293021 -0.1005657 0.01933809 -0.18965146 -2222.2264 0 Loop time of 1.7672 on 1 procs for 501 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.22638245 -2222.22639178 -2222.22639178 Force two-norm initial, final = 0.123279 0.000206639 Force max component initial, final = 0.112817 0.000179928 Final line search alpha, max atom move = 1 0.000179928 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3942 | 1.3942 | 1.3942 | 0.0 | 78.89 Neigh | 0.10678 | 0.10678 | 0.10678 | 0.0 | 6.04 Comm | 0.032063 | 0.032063 | 0.032063 | 0.0 | 1.81 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.04 Other | | 0.2334 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 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 : 83265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83265 -2222.23 -2222.23 -19.051769 -21.702838 -19.520258 -15.93221 -2222.23 0 83300 -2222.23 -2222.23 0.71444903 -0.055922213 1.2855638 0.91370549 -2222.23 0 83400 -2222.23 -2222.23 1.5350885 -1.0080246 1.3501763 4.2631137 -2222.23 0 83500 -2222.23 -2222.23 0.088643527 0.60304907 0.93343248 -1.270551 -2222.23 0 83600 -2222.23 -2222.23 0.33843375 0.1120023 -0.076156828 0.97945578 -2222.23 0 83700 -2222.23 -2222.23 -0.11550643 -0.051082434 -0.060701396 -0.23473547 -2222.23 0 83800 -2222.23 -2222.23 -0.017778645 0.0014245556 -0.026644422 -0.028116069 -2222.23 0 83897 -2222.23 -2222.23 0.021605819 0.035218817 0.025136675 0.0044619638 -2222.23 0 Loop time of 1.97874 on 1 procs for 632 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 = -2222.22995919 -2222.22996598 -2222.22996598 Force two-norm initial, final = 0.0533304 4.20614e-05 Force max component initial, final = 0.0205902 3.34133e-05 Final line search alpha, max atom move = 1 3.34133e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7153 | 1.7153 | 1.7153 | 0.0 | 86.69 Neigh | 0.054937 | 0.054937 | 0.054937 | 0.0 | 2.78 Comm | 0.034486 | 0.034486 | 0.034486 | 0.0 | 1.74 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.04 Other | | 0.1732 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59783 ave 59783 max 59783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59783 Ave neighs/atom = 515.371 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 : 83897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83897 -2222.2389 -2222.2389 -47.822001 32.440668 -49.341103 -126.56557 -2222.2389 0 83900 -2222.2389 -2222.2389 5.6921842 -196.69554 98.67842 115.09367 -2222.2389 0 84000 -2222.2389 -2222.2389 0.83324325 6.1279746 -2.8231411 -0.80510375 -2222.2389 0 84100 -2222.2389 -2222.2389 -0.51954698 -1.4344556 0.81621687 -0.94040225 -2222.2389 0 84200 -2222.2389 -2222.2389 -0.034701112 -0.27350501 0.076845131 0.092556546 -2222.2389 0 84300 -2222.2389 -2222.2389 -2.6811186e-05 -0.00080789839 -0.00041747914 0.001144944 -2222.2389 0 84360 -2222.2389 -2222.2389 -3.5932243e-06 -2.0122121e-05 2.3723545e-05 -1.4381097e-05 -2222.2389 0 Loop time of 1.20274 on 1 procs for 463 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 = -2222.23885095 -2222.23886127 -2222.23886127 Force two-norm initial, final = 0.143267 8.21375e-08 Force max component initial, final = 0.120077 2.25072e-08 Final line search alpha, max atom move = 1 2.25072e-08 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99363 | 0.99363 | 0.99363 | 0.0 | 82.61 Neigh | 0.048275 | 0.048275 | 0.048275 | 0.0 | 4.01 Comm | 0.052957 | 0.052957 | 0.052957 | 0.0 | 4.40 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.04 Other | | 0.1072 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59775 ave 59775 max 59775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59775 Ave neighs/atom = 515.302 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 : 84360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84360 -2222.253 -2222.253 -76.573337 52.137539 -79.124688 -202.73286 -2222.253 0 84400 -2222.253 -2222.253 1.4275936 3.7161191 -23.977466 24.544127 -2222.253 0 84500 -2222.253 -2222.253 0.49139447 0.71787584 -2.3365556 3.0928632 -2222.253 0 84600 -2222.253 -2222.253 0.7527001 1.1629774 0.011412351 1.0837106 -2222.253 0 84615 -2222.253 -2222.253 -0.16158437 -0.035677071 -0.34229449 -0.10678154 -2222.253 0 Loop time of 0.607816 on 1 procs for 255 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 = -2222.25301389 -2222.25303199 -2222.25303199 Force two-norm initial, final = 0.224228 0.000483633 Force max component initial, final = 0.192339 0.000324744 Final line search alpha, max atom move = 1 0.000324744 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50479 | 0.50479 | 0.50479 | 0.0 | 83.05 Neigh | 0.038208 | 0.038208 | 0.038208 | 0.0 | 6.29 Comm | 0.015557 | 0.015557 | 0.015557 | 0.0 | 2.56 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.05 Other | | 0.04887 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59775 ave 59775 max 59775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59775 Ave neighs/atom = 515.302 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 : 84615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84615 -2222.2724 -2222.2724 -105.36078 71.855113 -109.21783 -278.71964 -2222.2724 0 84700 -2222.2725 -2222.2725 3.9793795 1.7072745 6.2824997 3.9483643 -2222.2725 0 84800 -2222.2725 -2222.2725 -3.742094 -5.4826758 -6.6253164 0.88171014 -2222.2725 0 84900 -2222.2725 -2222.2725 0.28651506 0.38817833 0.31686699 0.15449986 -2222.2725 0 85000 -2222.2725 -2222.2725 0.3502404 0.30641752 0.53052662 0.21377705 -2222.2725 0 85100 -2222.2725 -2222.2725 0.00042531862 0.0009578199 0.0014371619 -0.0011190259 -2222.2725 0 85117 -2222.2725 -2222.2725 -0.00019624018 -0.00020767465 -0.00020874052 -0.00017230537 -2222.2725 0 Loop time of 1.73155 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 = -2222.2724355 -2222.2724649 -2222.2724649 Force two-norm initial, final = 0.306206 4.5356e-07 Force max component initial, final = 0.264428 1.98036e-07 Final line search alpha, max atom move = 1 1.98036e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4772 | 1.4772 | 1.4772 | 0.0 | 85.31 Neigh | 0.079332 | 0.079332 | 0.079332 | 0.0 | 4.58 Comm | 0.047004 | 0.047004 | 0.047004 | 0.0 | 2.71 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.04 Other | | 0.1273 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59799 ave 59799 max 59799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59799 Ave neighs/atom = 515.509 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 : 85117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85117 -2222.2971 -2222.2971 -133.68705 91.677589 -138.62262 -354.11613 -2222.2971 0 85200 -2222.2971 -2222.2971 1.0063914 -15.368521 16.318545 2.0691497 -2222.2971 0 85300 -2222.2971 -2222.2971 -3.3059826 -1.0844749 -3.9757765 -4.8576965 -2222.2971 0 85400 -2222.2971 -2222.2971 -0.44596591 -1.0399619 0.43961592 -0.73755171 -2222.2971 0 85500 -2222.2971 -2222.2971 -0.28602568 -0.25169965 -0.28653595 -0.31984145 -2222.2971 0 85581 -2222.2971 -2222.2971 0.00075725726 0.008856557 -0.0052865318 -0.0012982534 -2222.2971 0 Loop time of 1.62617 on 1 procs for 464 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.29709718 -2222.2971415 -2222.2971415 Force two-norm initial, final = 0.387892 2.71333e-05 Force max component initial, final = 0.335957 8.4023e-06 Final line search alpha, max atom move = 1 8.4023e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2016 | 1.2016 | 1.2016 | 0.0 | 73.89 Neigh | 0.088496 | 0.088496 | 0.088496 | 0.0 | 5.44 Comm | 0.090393 | 0.090393 | 0.090393 | 0.0 | 5.56 Output | 0.013597 | 0.013597 | 0.013597 | 0.0 | 0.84 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.03 Other | | 0.2316 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85581 -2222.327 -2222.327 -162.03627 125.82267 -168.39892 -443.53257 -2222.327 0 85600 -2222.327 -2222.327 27.334229 21.937391 17.632448 42.432849 -2222.327 0 85700 -2222.3271 -2222.3271 -8.4197348 -14.295311 -1.1640728 -9.7998209 -2222.3271 0 85800 -2222.3271 -2222.3271 -1.2327368 -1.0930847 -0.62310431 -1.9820213 -2222.3271 0 85900 -2222.3271 -2222.3271 0.28731323 0.50858412 -1.0214853 1.3748409 -2222.3271 0 86000 -2222.3271 -2222.3271 -0.090954867 -0.17786514 0.024427711 -0.11942717 -2222.3271 0 86100 -2222.3271 -2222.3271 -0.057853564 -0.073158784 -0.017590757 -0.082811151 -2222.3271 0 86200 -2222.3271 -2222.3271 -0.0058284851 -2.5241248e-05 -0.020411413 0.0029511987 -2222.3271 0 86300 -2222.3271 -2222.3271 -0.016478962 -0.01359868 -0.016169391 -0.019668814 -2222.3271 0 86400 -2222.3271 -2222.3271 4.61279e-07 1.2114361e-06 -4.9147199e-07 6.6387288e-07 -2222.3271 0 86459 -2222.3271 -2222.3271 -1.0246528e-07 -9.0923192e-07 5.208581e-07 8.0977991e-08 -2222.3271 0 Loop time of 1.96747 on 1 procs for 878 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 = -2222.32699158 -2222.32705652 -2222.32705652 Force two-norm initial, final = 0.484907 1.01313e-09 Force max component initial, final = 0.420785 8.62588e-10 Final line search alpha, max atom move = 1 8.62588e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5823 | 1.5823 | 1.5823 | 0.0 | 80.42 Neigh | 0.14538 | 0.14538 | 0.14538 | 0.0 | 7.39 Comm | 0.052098 | 0.052098 | 0.052098 | 0.0 | 2.65 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.05 Other | | 0.1865 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59827 ave 59827 max 59827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59827 Ave neighs/atom = 515.75 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 : 86459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86459 -2222.3622 -2222.3622 -190.37178 131.1498 -198.30448 -503.96067 -2222.3622 0 86500 -2222.3623 -2222.3623 -3.35456 -2.1774612 -8.1920829 0.30586416 -2222.3623 0 86600 -2222.3623 -2222.3623 1.3227973 1.3227429 -0.48457488 3.1302239 -2222.3623 0 86700 -2222.3623 -2222.3623 -1.0977568 -1.8623758 -0.77268719 -0.65820753 -2222.3623 0 86800 -2222.3623 -2222.3623 0.68172838 0.30136287 0.80506842 0.93875386 -2222.3623 0 86817 -2222.3623 -2222.3623 0.063437585 -0.096051724 0.41059718 -0.1242327 -2222.3623 0 Loop time of 0.608251 on 1 procs for 358 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 = -2222.36217976 -2222.36226414 -2222.36226414 Force two-norm initial, final = 0.551081 0.000441225 Force max component initial, final = 0.478109 0.000389531 Final line search alpha, max atom move = 1 0.000389531 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46953 | 0.46953 | 0.46953 | 0.0 | 77.19 Neigh | 0.058476 | 0.058476 | 0.058476 | 0.0 | 9.61 Comm | 0.022467 | 0.022467 | 0.022467 | 0.0 | 3.69 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.07 Other | | 0.05728 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59827 ave 59827 max 59827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59827 Ave neighs/atom = 515.75 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 : 86817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86817 -2222.4026 -2222.4026 -237.27294 109.83819 -231.94044 -589.71657 -2222.4026 0 86900 -2222.4027 -2222.4027 6.436039 4.8210567 5.7077248 8.7793355 -2222.4027 0 87000 -2222.4027 -2222.4027 -0.57205961 -1.566549 1.1368058 -1.2864356 -2222.4027 0 87100 -2222.4027 -2222.4027 0.046739674 -0.25116462 -0.41125021 0.80263385 -2222.4027 0 87200 -2222.4027 -2222.4027 -0.15284724 -0.20955739 -0.05293861 -0.19604571 -2222.4027 0 87300 -2222.4027 -2222.4027 0.0054733548 0.016177406 -0.0058942417 0.0061369001 -2222.4027 0 87400 -2222.4027 -2222.4027 0.0079801966 0.021637211 -0.0021729184 0.0044762971 -2222.4027 0 87500 -2222.4027 -2222.4027 0.012603727 0.076680242 -0.0095173875 -0.029351673 -2222.4027 0 87501 -2222.4027 -2222.4027 -0.018760779 -0.023138994 -0.01469365 -0.018449695 -2222.4027 0 Loop time of 2.1505 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 = -2222.40257502 -2222.40268678 -2222.40268678 Force two-norm initial, final = 0.635635 4.40824e-05 Force max component initial, final = 0.55946 2.19514e-05 Final line search alpha, max atom move = 1 2.19514e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.734 | 1.734 | 1.734 | 0.0 | 80.63 Neigh | 0.095663 | 0.095663 | 0.095663 | 0.0 | 4.45 Comm | 0.083299 | 0.083299 | 0.083299 | 0.0 | 3.87 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.04 Other | | 0.2366 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59819 ave 59819 max 59819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59819 Ave neighs/atom = 515.681 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 : 87501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87501 -2222.4481 -2222.4481 -245.99609 170.88286 -257.91374 -650.9574 -2222.4481 0 87600 -2222.4482 -2222.4482 -2.0197922 14.824369 -23.004563 2.1208176 -2222.4482 0 87700 -2222.4482 -2222.4482 -1.6448035 -2.3091225 -1.200138 -1.4251499 -2222.4482 0 87800 -2222.4482 -2222.4482 0.043114061 -0.068585556 -0.016098066 0.2140258 -2222.4482 0 87900 -2222.4482 -2222.4482 0.00029449678 8.3725641e-05 0.00016242944 0.00063733525 -2222.4482 0 87944 -2222.4482 -2222.4482 0.012627783 0.015242938 0.010981752 0.011658658 -2222.4482 0 Loop time of 1.09163 on 1 procs for 443 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 = -2222.44809828 -2222.44823578 -2222.44823578 Force two-norm initial, final = 0.712023 2.10294e-05 Force max component initial, final = 0.61755 1.44604e-05 Final line search alpha, max atom move = 1 1.44604e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76489 | 0.76489 | 0.76489 | 0.0 | 70.07 Neigh | 0.14555 | 0.14555 | 0.14555 | 0.0 | 13.33 Comm | 0.056159 | 0.056159 | 0.056159 | 0.0 | 5.14 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.04 Other | | 0.1245 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 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 : 87944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87944 -2222.4987 -2222.4987 -311.21135 137.81182 -296.17802 -775.26784 -2222.4987 0 88000 -2222.4989 -2222.4989 -37.098041 52.67288 -81.643301 -82.323701 -2222.4989 0 88100 -2222.4989 -2222.4989 -1.7599432 -2.4133273 -4.6698732 1.8033707 -2222.4989 0 88200 -2222.4989 -2222.4989 0.074207111 0.32818225 0.10009583 -0.20565675 -2222.4989 0 88300 -2222.4989 -2222.4989 -0.014830135 -0.026811764 -0.053794184 0.036115543 -2222.4989 0 Loop time of 0.696448 on 1 procs for 356 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 = -2222.49869648 -2222.49887509 -2222.49887509 Force two-norm initial, final = 0.828275 8.28636e-05 Force max component initial, final = 0.73547 5.10319e-05 Final line search alpha, max atom move = 1 5.10319e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50318 | 0.50318 | 0.50318 | 0.0 | 72.25 Neigh | 0.10304 | 0.10304 | 0.10304 | 0.0 | 14.80 Comm | 0.023792 | 0.023792 | 0.023792 | 0.0 | 3.42 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.06 Other | | 0.06592 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 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 : 88300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88300 -2222.5545 -2222.5545 -281.54333 263.71921 -316.61214 -791.73707 -2222.5545 0 88400 -2222.5547 -2222.5547 -0.52276539 -4.5722478 -6.0840776 9.0880292 -2222.5547 0 88500 -2222.5547 -2222.5547 -0.6307025 -2.4807559 -0.30920197 0.89785036 -2222.5547 0 88600 -2222.5547 -2222.5547 0.11612632 0.19417374 -1.8162073 1.9704125 -2222.5547 0 88700 -2222.5547 -2222.5547 0.14739148 1.4994625 -0.58233243 -0.4749556 -2222.5547 0 88800 -2222.5547 -2222.5547 0.17480165 0.077313898 0.11556984 0.33152121 -2222.5547 0 88887 -2222.5547 -2222.5547 -0.0030474753 -0.0051638983 -0.002297353 -0.0016811746 -2222.5547 0 Loop time of 1.64178 on 1 procs for 587 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 = -2222.55446631 -2222.55466751 -2222.55466751 Force two-norm initial, final = 0.880092 8.11065e-06 Force max component initial, final = 0.751081 4.89861e-06 Final line search alpha, max atom move = 1 4.89861e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4014 | 1.4014 | 1.4014 | 0.0 | 85.36 Neigh | 0.090824 | 0.090824 | 0.090824 | 0.0 | 5.53 Comm | 0.052687 | 0.052687 | 0.052687 | 0.0 | 3.21 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.04 Other | | 0.09604 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 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 : 88887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88887 -2222.6152 -2222.6152 -327.03583 231.10017 -347.42202 -864.78565 -2222.6152 0 88900 -2222.6154 -2222.6154 -40.706747 -37.1247 -41.23385 -43.76169 -2222.6154 0 89000 -2222.6154 -2222.6154 -0.68992888 5.7234267 -13.397628 5.6044142 -2222.6154 0 89100 -2222.6154 -2222.6154 -0.2823821 0.99091431 -0.076119982 -1.7619406 -2222.6154 0 89200 -2222.6154 -2222.6154 0.21011649 0.15826456 0.26962115 0.20246375 -2222.6154 0 89289 -2222.6154 -2222.6154 -0.0041195563 0.0042336703 -0.015036089 -0.0015562506 -2222.6154 0 Loop time of 1.23574 on 1 procs for 402 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 = -2222.61519456 -2222.61543382 -2222.61543382 Force two-norm initial, final = 0.947792 1.56623e-05 Force max component initial, final = 0.820365 1.42635e-05 Final line search alpha, max atom move = 1 1.42635e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89857 | 0.89857 | 0.89857 | 0.0 | 72.71 Neigh | 0.1162 | 0.1162 | 0.1162 | 0.0 | 9.40 Comm | 0.041572 | 0.041572 | 0.041572 | 0.0 | 3.36 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.04 Other | | 0.1789 | | | 14.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 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 : 89289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89289 -2222.6808 -2222.6808 -324.63449 305.07986 -377.24488 -901.73846 -2222.6808 0 89300 -2222.681 -2222.681 -271.91521 -180.53278 -290.73299 -344.47987 -2222.681 0 89400 -2222.6811 -2222.6811 1.2357882 -5.8004699 1.9487855 7.5590489 -2222.6811 0 89500 -2222.6811 -2222.6811 1.9842788 0.68721511 1.7905599 3.4750615 -2222.6811 0 89600 -2222.6811 -2222.6811 -0.30110059 -1.6243518 0.91844922 -0.19739917 -2222.6811 0 89700 -2222.6811 -2222.6811 0.14607728 0.32180561 -0.027504609 0.14393084 -2222.6811 0 89800 -2222.6811 -2222.6811 0.0094360898 0.021063172 0.019835777 -0.012590679 -2222.6811 0 89852 -2222.6811 -2222.6811 0.00048920235 0.0015014897 0.0006699104 -0.00070379305 -2222.6811 0 Loop time of 1.86164 on 1 procs for 563 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.68082484 -2222.68109571 -2222.68109571 Force two-norm initial, final = 1.01126 2.48834e-06 Force max component initial, final = 0.855404 1.4243e-06 Final line search alpha, max atom move = 1 1.4243e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4594 | 1.4594 | 1.4594 | 0.0 | 78.39 Neigh | 0.17342 | 0.17342 | 0.17342 | 0.0 | 9.32 Comm | 0.044461 | 0.044461 | 0.044461 | 0.0 | 2.39 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.04 Other | | 0.1836 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 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 : 89852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89852 -2222.7513 -2222.7513 -378.69487 283.78209 -410.17495 -1009.6917 -2222.7513 0 89900 -2222.7516 -2222.7516 11.198739 16.893394 59.197709 -42.494885 -2222.7516 0 90000 -2222.7516 -2222.7516 -11.925356 -10.237239 -4.8267278 -20.712103 -2222.7516 0 90100 -2222.7516 -2222.7516 0.27344638 -0.40411686 0.31951326 0.90494275 -2222.7516 0 90200 -2222.7516 -2222.7516 0.28139335 -0.19222189 0.76022894 0.27617301 -2222.7516 0 90300 -2222.7516 -2222.7516 0.13243139 0.12665266 0.047180954 0.22346056 -2222.7516 0 90305 -2222.7516 -2222.7516 -0.22253987 -0.33454274 -0.37365209 0.040575216 -2222.7516 0 Loop time of 1.61847 on 1 procs for 453 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 = -2222.75130008 -2222.75162145 -2222.75162145 Force two-norm initial, final = 1.11033 0.000533317 Force max component initial, final = 0.957792 0.000354439 Final line search alpha, max atom move = 1 0.000354439 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1816 | 1.1816 | 1.1816 | 0.0 | 73.01 Neigh | 0.28565 | 0.28565 | 0.28565 | 0.0 | 17.65 Comm | 0.031453 | 0.031453 | 0.031453 | 0.0 | 1.94 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.03 Other | | 0.1191 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 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 : 90305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90305 -2222.8266 -2222.8266 -404.09085 291.79588 -437.22678 -1066.8417 -2222.8266 0 90400 -2222.827 -2222.827 9.2797851 27.36296 9.6653342 -9.188939 -2222.827 0 90500 -2222.827 -2222.827 0.72099039 -0.71535923 -1.2516801 4.1300105 -2222.827 0 90600 -2222.827 -2222.827 -0.0063697875 1.5762422 0.81522327 -2.4105748 -2222.827 0 90700 -2222.827 -2222.827 0.069248733 0.16962848 0.1180681 -0.079950379 -2222.827 0 90800 -2222.827 -2222.827 0.015839939 -0.10692349 0.056303395 0.098139915 -2222.827 0 90900 -2222.827 -2222.827 -0.067887142 -0.090323432 -0.011618771 -0.10171922 -2222.827 0 91000 -2222.827 -2222.827 0.0074567088 0.0083344738 0.0096138667 0.0044217858 -2222.827 0 91089 -2222.827 -2222.827 -3.3317371e-06 -2.8269171e-06 -2.9470969e-06 -4.2211973e-06 -2222.827 0 Loop time of 2.82446 on 1 procs for 784 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 = -2222.82660701 -2222.82696971 -2222.82696971 Force two-norm initial, final = 1.17332 5.90764e-09 Force max component initial, final = 1.01198 4.00415e-09 Final line search alpha, max atom move = 1 4.00415e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2094 | 2.2094 | 2.2094 | 0.0 | 78.22 Neigh | 0.19035 | 0.19035 | 0.19035 | 0.0 | 6.74 Comm | 0.085874 | 0.085874 | 0.085874 | 0.0 | 3.04 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.03 Other | | 0.3377 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7919 ave 7919 max 7919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 102 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 : 91089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91089 -2222.9065 -2222.9065 -447.10709 291.82882 -476.21432 -1156.9358 -2222.9065 0 91100 -2222.9068 -2222.9068 -121.82423 220.77301 -35.460508 -550.7852 -2222.9068 0 91200 -2222.9069 -2222.9069 -17.180941 -25.278082 5.4025791 -31.667321 -2222.9069 0 91300 -2222.9069 -2222.9069 0.20235389 -0.065177336 0.17422075 0.49801826 -2222.9069 0 91400 -2222.9069 -2222.9069 -0.057564532 -0.064320599 -0.016142981 -0.092230017 -2222.9069 0 91500 -2222.9069 -2222.9069 -0.0014226888 -0.0042846958 -0.0050749495 0.0050915788 -2222.9069 0 91600 -2222.9069 -2222.9069 -0.00041338361 -0.0011907972 -0.00066942922 0.00062007563 -2222.9069 0 91602 -2222.9069 -2222.9069 -1.6237033e-05 -3.0544298e-05 3.0160658e-05 -4.832746e-05 -2222.9069 0 Loop time of 1.87231 on 1 procs for 513 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 = -2222.90650428 -2222.90691766 -2222.90691766 Force two-norm initial, final = 1.26595 1.66093e-07 Force max component initial, final = 1.09742 4.58415e-08 Final line search alpha, max atom move = 1 4.58415e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4046 | 1.4046 | 1.4046 | 0.0 | 75.02 Neigh | 0.18784 | 0.18784 | 0.18784 | 0.0 | 10.03 Comm | 0.093572 | 0.093572 | 0.093572 | 0.0 | 5.00 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.04 Other | | 0.1854 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7919 ave 7919 max 7919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59835 ave 59835 max 59835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59835 Ave neighs/atom = 515.819 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91602 -2222.9909 -2222.9909 -451.74184 334.41745 -496.49726 -1193.1457 -2222.9909 0 91700 -2222.9914 -2222.9914 3.768644 9.1590604 41.558091 -39.411219 -2222.9914 0 91800 -2222.9914 -2222.9914 7.0781596 9.387905 5.8442261 6.0023476 -2222.9914 0 91900 -2222.9914 -2222.9914 0.92199658 1.4788684 1.5115705 -0.22444919 -2222.9914 0 91978 -2222.9914 -2222.9914 -0.24218262 -0.13537692 -0.28570084 -0.30547009 -2222.9914 0 Loop time of 1.29312 on 1 procs for 376 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 = -2222.99090884 -2222.99136252 -2222.99136252 Force two-norm initial, final = 1.31652 0.000445323 Force max component initial, final = 1.13174 0.000289749 Final line search alpha, max atom move = 1 0.000289749 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88674 | 0.88674 | 0.88674 | 0.0 | 68.57 Neigh | 0.24564 | 0.24564 | 0.24564 | 0.0 | 19.00 Comm | 0.049564 | 0.049564 | 0.049564 | 0.0 | 3.83 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.03 Other | | 0.1107 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7919 ave 7919 max 7919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59827 ave 59827 max 59827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59827 Ave neighs/atom = 515.75 Neighbor list builds = 108 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 : 91978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91978 -2223.0796 -2223.0796 -474.70174 355.74721 -526.49217 -1253.3603 -2223.0796 0 92000 -2223.0801 -2223.0801 -58.021225 93.776344 39.980455 -307.82047 -2223.0801 0 92100 -2223.0801 -2223.0801 -13.812571 -15.349624 4.1968567 -30.284945 -2223.0801 0 92200 -2223.0801 -2223.0801 0.085718391 -0.92241924 0.82159003 0.35798438 -2223.0801 0 92300 -2223.0801 -2223.0801 0.015045603 0.0067837595 -0.18225175 0.2206048 -2223.0801 0 92400 -2223.0801 -2223.0801 0.0094492559 0.013428575 0.00427091 0.010648283 -2223.0801 0 92500 -2223.0801 -2223.0801 0.00054378423 0.00091525151 0.00025698295 0.00045911824 -2223.0801 0 92510 -2223.0801 -2223.0801 -2.5081112e-06 -2.7147204e-05 1.4350762e-05 5.272109e-06 -2223.0801 0 Loop time of 1.06507 on 1 procs for 532 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 = -2223.07963312 -2223.08013359 -2223.08013359 Force two-norm initial, final = 1.38564 6.30688e-08 Force max component initial, final = 1.18882 2.57483e-08 Final line search alpha, max atom move = 1 2.57483e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80187 | 0.80187 | 0.80187 | 0.0 | 75.29 Neigh | 0.099125 | 0.099125 | 0.099125 | 0.0 | 9.31 Comm | 0.0546 | 0.0546 | 0.0546 | 0.0 | 5.13 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.05 Other | | 0.1087 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7909 ave 7909 max 7909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59851 ave 59851 max 59851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59851 Ave neighs/atom = 515.957 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 : 92510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92510 -2223.1725 -2223.1725 -496.30154 377.56475 -555.84798 -1310.6214 -2223.1725 0 92600 -2223.1731 -2223.1731 -7.2608733 -2.5204606 -12.786791 -6.4753687 -2223.1731 0 92700 -2223.1731 -2223.1731 -2.4441031 -4.778758 -0.70554142 -1.8480098 -2223.1731 0 92800 -2223.1731 -2223.1731 0.19510665 0.2229881 0.26051513 0.10181672 -2223.1731 0 92825 -2223.1731 -2223.1731 -0.0037972671 0.01968555 0.0041855361 -0.035262887 -2223.1731 0 Loop time of 1.21239 on 1 procs for 315 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 = -2223.17253366 -2223.17308187 -2223.17308187 Force two-norm initial, final = 1.45208 5.26834e-05 Force max component initial, final = 1.2431 3.34464e-05 Final line search alpha, max atom move = 1 3.34464e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8228 | 0.8228 | 0.8228 | 0.0 | 67.87 Neigh | 0.2273 | 0.2273 | 0.2273 | 0.0 | 18.75 Comm | 0.04829 | 0.04829 | 0.04829 | 0.0 | 3.98 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.03 Other | | 0.1136 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7918 ave 7918 max 7918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59843 ave 59843 max 59843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59843 Ave neighs/atom = 515.888 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92825 -2223.2695 -2223.2695 -545.79936 368.58277 -593.93364 -1412.0472 -2223.2695 0 92900 -2223.2701 -2223.2701 67.801814 83.830045 82.15374 37.421658 -2223.2701 0 93000 -2223.2701 -2223.2701 -0.97930073 -2.3546769 -5.7082549 5.1250297 -2223.2701 0 93100 -2223.2701 -2223.2701 0.14186493 0.55568266 -0.11434896 -0.015738924 -2223.2701 0 93200 -2223.2701 -2223.2701 -0.041724556 -0.042109909 -0.061615839 -0.021447922 -2223.2701 0 93300 -2223.2701 -2223.2701 -4.4364528e-06 3.0785893e-05 5.3190772e-05 -9.7286023e-05 -2223.2701 0 93369 -2223.2701 -2223.2701 -2.0189479e-08 -1.3920758e-07 1.7567275e-07 -9.7033603e-08 -2223.2701 0 Loop time of 1.12931 on 1 procs for 544 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 = -2223.26951042 -2223.27011864 -2223.27011864 Force two-norm initial, final = 1.55066 8.86035e-10 Force max component initial, final = 1.33926 1.76614e-10 Final line search alpha, max atom move = 1 1.76614e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82601 | 0.82601 | 0.82601 | 0.0 | 73.14 Neigh | 0.1612 | 0.1612 | 0.1612 | 0.0 | 14.27 Comm | 0.042781 | 0.042781 | 0.042781 | 0.0 | 3.79 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.05 Other | | 0.09861 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7918 ave 7918 max 7918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59851 ave 59851 max 59851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59851 Ave neighs/atom = 515.957 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93369 -2223.3704 -2223.3704 -537.40164 421.30066 -615.00273 -1418.5029 -2223.3704 0 93400 -2223.371 -2223.371 60.981768 24.423922 35.518737 123.00264 -2223.371 0 93500 -2223.3711 -2223.3711 -16.059407 -20.670189 -16.226422 -11.28161 -2223.3711 0 93600 -2223.3711 -2223.3711 0.39336172 0.47190326 0.36478318 0.34339872 -2223.3711 0 93700 -2223.3711 -2223.3711 0.17693352 0.14065618 0.4681686 -0.078024237 -2223.3711 0 93800 -2223.3711 -2223.3711 0.0012614555 -0.0012171818 0.010871376 -0.0058698274 -2223.3711 0 93900 -2223.3711 -2223.3711 -2.1309436e-05 -7.1813089e-05 0.00011101196 -0.00010312718 -2223.3711 0 93917 -2223.3711 -2223.3711 -3.1128036e-05 -3.8656757e-05 3.4476111e-05 -8.9203461e-05 -2223.3711 0 Loop time of 1.44018 on 1 procs for 548 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 = -2223.37043093 -2223.37107426 -2223.37107426 Force two-norm initial, final = 1.57925 1.23908e-07 Force max component initial, final = 1.34534 8.46033e-08 Final line search alpha, max atom move = 1 8.46033e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1481 | 1.1481 | 1.1481 | 0.0 | 79.72 Neigh | 0.10825 | 0.10825 | 0.10825 | 0.0 | 7.52 Comm | 0.060398 | 0.060398 | 0.060398 | 0.0 | 4.19 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.04 Other | | 0.1227 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7918 ave 7918 max 7918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59859 ave 59859 max 59859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59859 Ave neighs/atom = 516.026 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 : 93917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93917 -2223.475 -2223.475 -575.08224 436.61298 -682.59435 -1479.2654 -2223.475 0 94000 -2223.4757 -2223.4757 -14.4638 -11.916217 4.1222784 -35.597462 -2223.4757 0 94100 -2223.4757 -2223.4757 -1.7221544 1.918865 -5.0681082 -2.0172201 -2223.4757 0 94200 -2223.4757 -2223.4757 -1.1566348 0.21657942 -1.7125082 -1.9739755 -2223.4757 0 94300 -2223.4757 -2223.4757 0.022321049 0.00055273857 0.042658714 0.023751695 -2223.4757 0 94400 -2223.4757 -2223.4757 0.0091776886 0.0042658776 0.014462376 0.0088048122 -2223.4757 0 94482 -2223.4757 -2223.4757 0.0017914188 0.0098288318 -0.0098895027 0.0054349273 -2223.4757 0 Loop time of 1.38795 on 1 procs for 565 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 = -2223.47497412 -2223.47567001 -2223.47567001 Force two-norm initial, final = 1.66044 1.48657e-05 Force max component initial, final = 1.40293 9.37895e-06 Final line search alpha, max atom move = 1 9.37895e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1143 | 1.1143 | 1.1143 | 0.0 | 80.29 Neigh | 0.091621 | 0.091621 | 0.091621 | 0.0 | 6.60 Comm | 0.045594 | 0.045594 | 0.045594 | 0.0 | 3.28 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.05 Other | | 0.1357 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7918 ave 7918 max 7918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59859 ave 59859 max 59859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59859 Ave neighs/atom = 516.026 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 : 94482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94482 -2223.583 -2223.583 -573.58913 466.44841 -673.65362 -1513.5622 -2223.583 0 94500 -2223.5836 -2223.5836 -13.075932 -62.117552 46.403896 -23.51414 -2223.5836 0 94600 -2223.5837 -2223.5837 -8.6718896 -14.885543 0.15689607 -11.287022 -2223.5837 0 94700 -2223.5837 -2223.5837 -1.3188337 -0.43357019 -1.19309 -2.3298409 -2223.5837 0 94780 -2223.5837 -2223.5837 -0.15591238 0.2243122 -1.0413925 0.34934311 -2223.5837 0 Loop time of 0.907249 on 1 procs for 298 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 = -2223.58295411 -2223.58368882 -2223.58368882 Force two-norm initial, final = 1.69544 0.00116968 Force max component initial, final = 1.43541 0.000987598 Final line search alpha, max atom move = 1 0.000987598 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63199 | 0.63199 | 0.63199 | 0.0 | 69.66 Neigh | 0.19558 | 0.19558 | 0.19558 | 0.0 | 21.56 Comm | 0.030941 | 0.030941 | 0.030941 | 0.0 | 3.41 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.04 Other | | 0.04832 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59867 ave 59867 max 59867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59867 Ave neighs/atom = 516.095 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 : 94780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94780 -2223.6941 -2223.6941 -542.39995 537.3109 -703.59238 -1460.9184 -2223.6941 0 94800 -2223.6948 -2223.6948 -58.305528 21.670977 -76.779475 -119.80809 -2223.6948 0 94900 -2223.6949 -2223.6949 -0.55876129 4.0091664 -3.9281299 -1.7573204 -2223.6949 0 95000 -2223.6949 -2223.6949 1.1228927 -0.3752785 2.5070655 1.2368912 -2223.6949 0 95100 -2223.6949 -2223.6949 -0.064023141 -1.9735878 0.35764646 1.4238719 -2223.6949 0 95188 -2223.6949 -2223.6949 0.24508738 -0.10354964 0.32496035 0.51385144 -2223.6949 0 Loop time of 0.967352 on 1 procs for 408 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 = -2223.69412206 -2223.69487555 -2223.69487555 Force two-norm initial, final = 1.68685 0.000598283 Force max component initial, final = 1.38544 0.000487307 Final line search alpha, max atom move = 1 0.000487307 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64836 | 0.64836 | 0.64836 | 0.0 | 67.02 Neigh | 0.18922 | 0.18922 | 0.18922 | 0.0 | 19.56 Comm | 0.026234 | 0.026234 | 0.026234 | 0.0 | 2.71 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.05 Other | | 0.103 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59867 ave 59867 max 59867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59867 Ave neighs/atom = 516.095 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95188 -2223.8082 -2223.8082 -613.5748 507.71558 -731.78466 -1616.6553 -2223.8082 0 95200 -2223.8089 -2223.8089 -55.087446 -86.061005 -111.11028 31.90895 -2223.8089 0 95300 -2223.809 -2223.809 -24.801182 -21.773363 -29.712407 -22.917776 -2223.809 0 95399 -2223.809 -2223.809 1.2140686 0.73846594 1.498306 1.4054338 -2223.809 0 Loop time of 0.828171 on 1 procs for 211 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.80821687 -2223.80904147 -2223.80904147 Force two-norm initial, final = 1.81618 0.00223117 Force max component initial, final = 1.53308 0.00142082 Final line search alpha, max atom move = 1 0.00142082 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5952 | 0.5952 | 0.5952 | 0.0 | 71.87 Neigh | 0.1257 | 0.1257 | 0.1257 | 0.0 | 15.18 Comm | 0.029892 | 0.029892 | 0.029892 | 0.0 | 3.61 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.03 Other | | 0.07708 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59867 ave 59867 max 59867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59867 Ave neighs/atom = 516.095 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95399 -2223.925 -2223.925 -616.10486 536.62356 -757.92744 -1627.0107 -2223.925 0 95400 -2223.925 -2223.925 318.88998 630.13894 185.41187 141.11913 -2223.925 0 95500 -2223.9258 -2223.9258 3.4045859 -45.076571 48.404128 6.886201 -2223.9258 0 95600 -2223.9258 -2223.9258 -5.9094919 3.9898468 -5.5245668 -16.193756 -2223.9258 0 95700 -2223.9258 -2223.9258 0.060322489 -0.030124427 0.19525788 0.015834018 -2223.9258 0 95800 -2223.9258 -2223.9258 0.016149613 0.00091139874 0.081186403 -0.033648964 -2223.9258 0 95900 -2223.9258 -2223.9258 4.1096405e-05 -0.00031881184 0.00023734889 0.00020475217 -2223.9258 0 96000 -2223.9258 -2223.9258 7.9129204e-08 1.1223075e-07 4.0376575e-08 8.4780285e-08 -2223.9258 0 96007 -2223.9258 -2223.9258 -2.7213225e-07 -5.7461515e-08 -8.9790505e-07 1.3896982e-07 -2223.9258 0 Loop time of 2.25963 on 1 procs for 608 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 = -2223.92496319 -2223.92581733 -2223.92581733 Force two-norm initial, final = 1.84389 8.67398e-10 Force max component initial, final = 1.54285 8.51439e-10 Final line search alpha, max atom move = 1 8.51439e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7096 | 1.7096 | 1.7096 | 0.0 | 75.66 Neigh | 0.2084 | 0.2084 | 0.2084 | 0.0 | 9.22 Comm | 0.11536 | 0.11536 | 0.11536 | 0.0 | 5.11 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.03 Other | | 0.2253 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59867 ave 59867 max 59867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59867 Ave neighs/atom = 516.095 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 : 96007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96007 -2224.044 -2224.044 -628.4351 559.63617 -787.36845 -1657.573 -2224.044 0 96100 -2224.0448 -2224.0448 -13.816797 -23.998108 -2.6644546 -14.787829 -2224.0448 0 96200 -2224.0448 -2224.0448 -0.083878638 -0.054621735 0.049783783 -0.24679796 -2224.0448 0 96300 -2224.0448 -2224.0448 0.038811382 -0.23190072 -0.040543158 0.38887803 -2224.0448 0 96326 -2224.0448 -2224.0448 -0.0096458288 -0.017460541 -0.0067033149 -0.0047736301 -2224.0448 0 Loop time of 1.19404 on 1 procs for 319 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.04395963 -2224.04484766 -2224.04484766 Force two-norm initial, final = 1.88764 2.04218e-05 Force max component initial, final = 1.57178 1.65559e-05 Final line search alpha, max atom move = 1 1.65559e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88741 | 0.88741 | 0.88741 | 0.0 | 74.32 Neigh | 0.15337 | 0.15337 | 0.15337 | 0.0 | 12.84 Comm | 0.022388 | 0.022388 | 0.022388 | 0.0 | 1.87 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.03 Other | | 0.1304 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7917 ave 7917 max 7917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59875 ave 59875 max 59875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59875 Ave neighs/atom = 516.164 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 : 96326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96326 -2224.1649 -2224.1649 -637.63842 583.64579 -814.88378 -1681.6773 -2224.1649 0 96400 -2224.1658 -2224.1658 -53.354206 -29.737716 -34.62583 -95.699073 -2224.1658 0 96500 -2224.1658 -2224.1658 -6.0485372 11.11127 -19.239185 -10.017696 -2224.1658 0 96600 -2224.1658 -2224.1658 0.49738514 -0.34422043 0.6409023 1.1954735 -2224.1658 0 96700 -2224.1658 -2224.1658 -0.10188756 -0.069345228 -0.091813996 -0.14450346 -2224.1658 0 96794 -2224.1658 -2224.1658 -0.0078884836 -0.0081599473 0.0042764595 -0.019781963 -2224.1658 0 Loop time of 1.92926 on 1 procs for 468 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.16485832 -2224.16578125 -2224.16578125 Force two-norm initial, final = 1.92551 2.09602e-05 Force max component initial, final = 1.59458 1.87575e-05 Final line search alpha, max atom move = 1 1.87575e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2136 | 1.2136 | 1.2136 | 0.0 | 62.90 Neigh | 0.44637 | 0.44637 | 0.44637 | 0.0 | 23.14 Comm | 0.094385 | 0.094385 | 0.094385 | 0.0 | 4.89 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.03 Other | | 0.1742 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59875 ave 59875 max 59875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59875 Ave neighs/atom = 516.164 Neighbor list builds = 166 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96794 -2224.2873 -2224.2873 -644.84332 608.00908 -842.08465 -1700.4544 -2224.2873 0 96800 -2224.288 -2224.288 -309.89197 -232.0725 -504.04692 -193.55649 -2224.288 0 96900 -2224.2882 -2224.2882 5.3532092 -4.1767428 41.522297 -21.285927 -2224.2882 0 97000 -2224.2883 -2224.2883 1.0147034 0.64216346 0.83622575 1.5657209 -2224.2883 0 97100 -2224.2883 -2224.2883 0.48834464 -1.5758839 0.14839867 2.8925191 -2224.2883 0 97200 -2224.2883 -2224.2883 -0.0060504354 -0.0061381416 -0.0064465709 -0.0055665936 -2224.2883 0 97300 -2224.2883 -2224.2883 0.00067664306 0.0013607381 -0.0019001236 0.0025693147 -2224.2883 0 97344 -2224.2883 -2224.2883 2.5075984e-06 2.2313374e-05 0.00013399828 -0.00014878886 -2224.2883 0 Loop time of 2.04053 on 1 procs for 550 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.28731257 -2224.28825204 -2224.28825204 Force two-norm initial, final = 1.95894 1.93029e-07 Force max component initial, final = 1.61232 1.41079e-07 Final line search alpha, max atom move = 1 1.41079e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5634 | 1.5634 | 1.5634 | 0.0 | 76.62 Neigh | 0.20347 | 0.20347 | 0.20347 | 0.0 | 9.97 Comm | 0.12029 | 0.12029 | 0.12029 | 0.0 | 5.90 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.03 Other | | 0.1525 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7916 ave 7916 max 7916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59871 ave 59871 max 59871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59871 Ave neighs/atom = 516.129 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 : 97344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97344 -2224.4108 -2224.4108 -649.69379 632.56651 -868.49603 -1713.1519 -2224.4108 0 97400 -2224.4118 -2224.4118 18.608475 27.088532 16.146042 12.59085 -2224.4118 0 97500 -2224.4118 -2224.4118 0.80078792 2.9846492 -1.9150899 1.3328045 -2224.4118 0 97600 -2224.4118 -2224.4118 0.13683019 0.0090865696 0.21244494 0.18895905 -2224.4118 0 97615 -2224.4118 -2224.4118 -0.040181705 0.026792538 -0.014640216 -0.13269744 -2224.4118 0 Loop time of 1.1125 on 1 procs for 271 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 = -2224.41084944 -2224.41180588 -2224.41180588 Force two-norm initial, final = 1.98715 0.000132447 Force max component initial, final = 1.6243 0.000125817 Final line search alpha, max atom move = 1 0.000125817 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80634 | 0.80634 | 0.80634 | 0.0 | 72.48 Neigh | 0.18825 | 0.18825 | 0.18825 | 0.0 | 16.92 Comm | 0.038203 | 0.038203 | 0.038203 | 0.0 | 3.43 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.03 Other | | 0.07927 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7916 ave 7916 max 7916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59903 ave 59903 max 59903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59903 Ave neighs/atom = 516.405 Neighbor list builds = 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 : 97615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97615 -2224.5351 -2224.5351 -671.25876 638.42578 -920.98623 -1731.2158 -2224.5351 0 97700 -2224.536 -2224.536 7.5369304 -4.7340305 -53.517262 80.862084 -2224.536 0 97800 -2224.536 -2224.536 0.50314687 -0.83566647 2.5390103 -0.19390326 -2224.536 0 97900 -2224.536 -2224.536 -0.10568723 -0.018195053 0.0076265094 -0.30649314 -2224.536 0 98000 -2224.536 -2224.536 -0.00073562549 -0.0016835961 -2.5801268e-05 -0.00049747907 -2224.536 0 98100 -2224.536 -2224.536 5.7199723e-05 0.00011671465 0.00012109009 -6.6205574e-05 -2224.536 0 98200 -2224.536 -2224.536 5.0579263e-08 1.4377215e-06 1.0223904e-06 -2.3083741e-06 -2224.536 0 98234 -2224.536 -2224.536 4.3304678e-08 -6.4671748e-08 3.9038309e-08 1.5554747e-07 -2224.536 0 Loop time of 2.40195 on 1 procs for 619 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.53506449 -2224.53603786 -2224.53603786 Force two-norm initial, final = 2.02463 1.857e-10 Force max component initial, final = 1.64137 1.47476e-10 Final line search alpha, max atom move = 1 1.47476e-10 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8202 | 1.8202 | 1.8202 | 0.0 | 75.78 Neigh | 0.28141 | 0.28141 | 0.28141 | 0.0 | 11.72 Comm | 0.086274 | 0.086274 | 0.086274 | 0.0 | 3.59 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.03 Other | | 0.2131 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7916 ave 7916 max 7916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59903 ave 59903 max 59903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59903 Ave neighs/atom = 516.405 Neighbor list builds = 136 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98234 -2224.6594 -2224.6594 -652.09006 682.36753 -919.42631 -1719.2114 -2224.6594 0 98300 -2224.6604 -2224.6604 57.268065 56.212772 124.73937 -9.147944 -2224.6604 0 98400 -2224.6604 -2224.6604 -4.1869671 -0.92187843 -20.725374 9.0863509 -2224.6604 0 98500 -2224.6604 -2224.6604 -0.75371214 -0.25209563 -2.48836 0.47931919 -2224.6604 0 98600 -2224.6604 -2224.6604 0.11184454 0.62906345 -0.68607799 0.39254815 -2224.6604 0 98700 -2224.6604 -2224.6604 0.039562842 0.059265225 0.046543258 0.012880042 -2224.6604 0 98800 -2224.6604 -2224.6604 0.0002905369 -0.0029516071 0.0023776142 0.0014456035 -2224.6604 0 98820 -2224.6604 -2224.6604 3.6318316e-05 -0.00032974052 0.00035195718 8.6738282e-05 -2224.6604 0 Loop time of 2.22088 on 1 procs for 586 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.65942804 -2224.66039775 -2224.66039775 Force two-norm initial, final = 2.0275 8.18786e-07 Force max component initial, final = 1.62993 3.33674e-07 Final line search alpha, max atom move = 1 3.33674e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5557 | 1.5557 | 1.5557 | 0.0 | 70.05 Neigh | 0.3461 | 0.3461 | 0.3461 | 0.0 | 15.58 Comm | 0.058513 | 0.058513 | 0.058513 | 0.0 | 2.63 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.03 Other | | 0.2597 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7916 ave 7916 max 7916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59911 ave 59911 max 59911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59911 Ave neighs/atom = 516.474 Neighbor list builds = 138 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98820 -2224.7834 -2224.7834 -649.12387 707.56585 -943.5051 -1711.4324 -2224.7834 0 98900 -2224.7843 -2224.7843 11.274231 -3.0953111 9.3351848 27.582821 -2224.7843 0 99000 -2224.7843 -2224.7843 -17.787715 -3.9015027 -16.163435 -33.298206 -2224.7843 0 99100 -2224.7843 -2224.7843 0.071347631 0.90930783 -0.36080432 -0.33446062 -2224.7843 0 99200 -2224.7843 -2224.7843 -0.01922665 -0.012070107 -0.033028864 -0.012580979 -2224.7843 0 99300 -2224.7843 -2224.7843 -2.8767564e-07 3.1441933e-06 -2.6392037e-06 -1.3680166e-06 -2224.7843 0 99400 -2224.7843 -2224.7843 -2.5387795e-08 2.042946e-07 -2.0604181e-07 -7.4416166e-08 -2224.7843 0 99446 -2224.7843 -2224.7843 1.3857352e-06 5.598107e-07 2.3014442e-06 1.2959507e-06 -2224.7843 0 Loop time of 2.36402 on 1 procs for 626 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.78338437 -2224.78434911 -2224.78434911 Force two-norm initial, final = 2.03874 2.57423e-09 Force max component initial, final = 1.6225 2.18181e-09 Final line search alpha, max atom move = 1 2.18181e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7711 | 1.7711 | 1.7711 | 0.0 | 74.92 Neigh | 0.25138 | 0.25138 | 0.25138 | 0.0 | 10.63 Comm | 0.088338 | 0.088338 | 0.088338 | 0.0 | 3.74 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.03 Other | | 0.2523 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7925 ave 7925 max 7925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59927 ave 59927 max 59927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59927 Ave neighs/atom = 516.612 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 : 99446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99446 -2224.9064 -2224.9064 -643.17321 732.91981 -966.59535 -1695.8441 -2224.9064 0 99500 -2224.9073 -2224.9073 16.190132 -99.164896 120.38453 27.350763 -2224.9073 0 99600 -2224.9073 -2224.9073 -6.8152377 -19.516794 12.987371 -13.91629 -2224.9073 0 99700 -2224.9073 -2224.9073 -0.29099532 -0.55753519 -0.30640477 -0.0090459967 -2224.9073 0 99800 -2224.9073 -2224.9073 -0.00072804479 -0.00053545911 -0.000607679 -0.0010409963 -2224.9073 0 99900 -2224.9073 -2224.9073 0.0015521226 0.0013232838 0.0015964936 0.0017365904 -2224.9073 0 100000 -2224.9073 -2224.9073 3.9676135e-07 -3.5734304e-07 1.2187001e-06 3.2892698e-07 -2224.9073 0 100043 -2224.9073 -2224.9073 1.9030532e-08 1.9273031e-07 -1.9626232e-07 6.0623605e-08 -2224.9073 0 Loop time of 2.22618 on 1 procs for 597 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 = -2224.90636563 -2224.90731701 -2224.90731701 Force two-norm initial, final = 2.04368 4.50006e-10 Force max component initial, final = 1.60766 1.86054e-10 Final line search alpha, max atom move = 1 1.86054e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6765 | 1.6765 | 1.6765 | 0.0 | 75.31 Neigh | 0.22046 | 0.22046 | 0.22046 | 0.0 | 9.90 Comm | 0.11415 | 0.11415 | 0.11415 | 0.0 | 5.13 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.03 Other | | 0.2142 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59935 ave 59935 max 59935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59935 Ave neighs/atom = 516.681 Neighbor list builds = 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 : 100043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100043 -2225.0278 -2225.0278 -634.04403 758.38478 -988.57668 -1671.9402 -2225.0278 0 100100 -2225.0287 -2225.0287 66.502814 111.2523 139.99054 -51.734398 -2225.0287 0 100200 -2225.0287 -2225.0287 -5.3758695 3.2488876 -2.859098 -16.517398 -2225.0287 0 100300 -2225.0287 -2225.0287 0.17685188 0.53822989 0.58012789 -0.58780215 -2225.0287 0 100400 -2225.0287 -2225.0287 -0.0080951203 -0.24211783 0.54894471 -0.33111223 -2225.0287 0 100500 -2225.0287 -2225.0287 0.1241089 0.10992954 0.32474595 -0.062348792 -2225.0287 0 100600 -2225.0287 -2225.0287 0.0090388777 0.0097080627 -0.0091990161 0.026607586 -2225.0287 0 100658 -2225.0287 -2225.0287 0.0073306763 -0.006946535 0.012182889 0.016755675 -2225.0287 0 Loop time of 2.23823 on 1 procs for 615 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.02775708 -2225.02868639 -2225.02868639 Force two-norm initial, final = 2.04204 3.63758e-05 Force max component initial, final = 1.58494 1.5884e-05 Final line search alpha, max atom move = 1 1.5884e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7375 | 1.7375 | 1.7375 | 0.0 | 77.63 Neigh | 0.25097 | 0.25097 | 0.25097 | 0.0 | 11.21 Comm | 0.069998 | 0.069998 | 0.069998 | 0.0 | 3.13 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.04 Other | | 0.1788 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59934 ave 59934 max 59934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59934 Ave neighs/atom = 516.672 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 : 100658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100658 -2225.1469 -2225.1469 -640.54037 773.56796 -1010.3733 -1684.8158 -2225.1469 0 100700 -2225.1477 -2225.1477 -124.56737 -233.33146 -71.635169 -68.735487 -2225.1477 0 100800 -2225.1478 -2225.1478 8.7512415 33.401976 -19.9289 12.780649 -2225.1478 0 100900 -2225.1478 -2225.1478 0.10441155 0.23803903 0.28968378 -0.21448816 -2225.1478 0 101000 -2225.1478 -2225.1478 0.0003344286 -0.0025023045 0.034254954 -0.030749364 -2225.1478 0 101100 -2225.1478 -2225.1478 -0.0011709962 0.022955487 0.048158524 -0.074626999 -2225.1478 0 101200 -2225.1478 -2225.1478 1.0250713e-05 -5.4461042e-06 3.6894023e-05 -6.9577847e-07 -2225.1478 0 101300 -2225.1478 -2225.1478 1.1768556e-07 1.2266009e-06 -2.2404603e-06 1.3669161e-06 -2225.1478 0 101377 -2225.1478 -2225.1478 -1.2799955e-08 -4.3985419e-09 9.9399619e-10 -3.4995318e-08 -2225.1478 0 Loop time of 2.65266 on 1 procs for 719 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.14690918 -2225.14782069 -2225.14782069 Force two-norm initial, final = 2.06421 4.98233e-11 Force max component initial, final = 1.5971 3.31736e-11 Final line search alpha, max atom move = 1 3.31736e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0232 | 2.0232 | 2.0232 | 0.0 | 76.27 Neigh | 0.27085 | 0.27085 | 0.27085 | 0.0 | 10.21 Comm | 0.1428 | 0.1428 | 0.1428 | 0.0 | 5.38 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.04 Other | | 0.2147 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59918 ave 59918 max 59918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59918 Ave neighs/atom = 516.534 Neighbor list builds = 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 : 101377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101377 -2225.2632 -2225.2632 -643.73969 745.80302 -1065.084 -1611.9381 -2225.2632 0 101400 -2225.264 -2225.264 -175.17294 -80.112033 -45.016616 -400.39018 -2225.264 0 101500 -2225.2641 -2225.2641 -14.057561 -19.134648 -28.856679 5.8186447 -2225.2641 0 101600 -2225.2641 -2225.2641 1.7382893 1.9189953 3.029382 0.26649067 -2225.2641 0 101651 -2225.2641 -2225.2641 0.059635618 0.38567072 -0.35507184 0.14830798 -2225.2641 0 Loop time of 1.15259 on 1 procs for 274 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 = -2225.26324286 -2225.26410956 -2225.26410956 Force two-norm initial, final = 2.02406 0.000765796 Force max component initial, final = 1.52796 0.000365553 Final line search alpha, max atom move = 1 0.000365553 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74062 | 0.74062 | 0.74062 | 0.0 | 64.26 Neigh | 0.19377 | 0.19377 | 0.19377 | 0.0 | 16.81 Comm | 0.091262 | 0.091262 | 0.091262 | 0.0 | 7.92 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.03 Other | | 0.1265 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59910 ave 59910 max 59910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59910 Ave neighs/atom = 516.466 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101651 -2225.376 -2225.376 -586.04307 835.06544 -1047.4444 -1545.7503 -2225.376 0 101700 -2225.3767 -2225.3767 -39.957309 -31.301074 -37.678013 -50.89284 -2225.3767 0 101800 -2225.3768 -2225.3768 -4.9454226 -1.2471155 -3.697027 -9.8921253 -2225.3768 0 101900 -2225.3768 -2225.3768 1.2132318 1.4714897 2.241272 -0.073066186 -2225.3768 0 102000 -2225.3768 -2225.3768 -0.041121212 -0.045647185 -0.044071418 -0.033645033 -2225.3768 0 102100 -2225.3768 -2225.3768 -0.00017460064 -0.0015933343 0.0008472454 0.00022228701 -2225.3768 0 102124 -2225.3768 -2225.3768 -0.00014049384 -0.00083568233 -0.00055422507 0.00096842589 -2225.3768 0 Loop time of 1.81482 on 1 procs for 473 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 = -2225.37596648 -2225.37677491 -2225.37677491 Force two-norm initial, final = 1.99641 2.5763e-06 Force max component initial, final = 1.46517 9.17949e-07 Final line search alpha, max atom move = 1 9.17949e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3126 | 1.3126 | 1.3126 | 0.0 | 72.33 Neigh | 0.23859 | 0.23859 | 0.23859 | 0.0 | 13.15 Comm | 0.0894 | 0.0894 | 0.0894 | 0.0 | 4.93 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.03 Other | | 0.1735 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59886 ave 59886 max 59886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59886 Ave neighs/atom = 516.259 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 : 102124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102124 -2225.4842 -2225.4842 -562.34429 859.94173 -1063.2973 -1483.6773 -2225.4842 0 102200 -2225.485 -2225.485 7.0477198 13.566519 4.8106561 2.765984 -2225.485 0 102300 -2225.485 -2225.485 -0.29402263 -0.30560911 -1.0328742 0.45641545 -2225.485 0 102400 -2225.485 -2225.485 -0.15125294 -1.3284086 1.3756226 -0.50097282 -2225.485 0 102500 -2225.485 -2225.485 -0.59697153 0.081847053 -0.72607836 -1.1466833 -2225.485 0 102600 -2225.485 -2225.485 0.11570068 0.15092291 -0.088699243 0.28487838 -2225.485 0 102677 -2225.485 -2225.485 -0.19433484 -0.18730727 -0.26003038 -0.13566686 -2225.485 0 Loop time of 1.13947 on 1 procs for 553 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 = -2225.48423325 -2225.4849865 -2225.4849865 Force two-norm initial, final = 1.9666 0.000367371 Force max component initial, final = 1.40629 0.000246467 Final line search alpha, max atom move = 1 0.000246467 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89536 | 0.89536 | 0.89536 | 0.0 | 78.58 Neigh | 0.092638 | 0.092638 | 0.092638 | 0.0 | 8.13 Comm | 0.0343 | 0.0343 | 0.0343 | 0.0 | 3.01 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.05 Other | | 0.1165 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59886 ave 59886 max 59886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59886 Ave neighs/atom = 516.259 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102677 -2225.5873 -2225.5873 -553.69801 840.19132 -1087.5466 -1413.7387 -2225.5873 0 102700 -2225.5879 -2225.5879 48.249318 -69.869349 21.000469 193.61683 -2225.5879 0 102800 -2225.5879 -2225.5879 -17.173132 -35.337211 14.561393 -30.743578 -2225.5879 0 102900 -2225.5879 -2225.5879 -2.1969442 -1.3002127 -2.8747278 -2.4158921 -2225.5879 0 103000 -2225.5879 -2225.5879 0.33504784 1.3775471 -0.19279144 -0.1796121 -2225.5879 0 103100 -2225.5879 -2225.5879 -0.14538334 -0.19216049 -0.11476911 -0.12922043 -2225.5879 0 103108 -2225.5879 -2225.5879 0.13309002 0.043907947 -0.22086885 0.57623097 -2225.5879 0 Loop time of 1.2412 on 1 procs for 431 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 = -2225.5872545 -2225.58794502 -2225.58794502 Force two-norm initial, final = 1.91926 0.000619268 Force max component initial, final = 1.33996 0.000546162 Final line search alpha, max atom move = 1 0.000546162 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85404 | 0.85404 | 0.85404 | 0.0 | 68.81 Neigh | 0.2281 | 0.2281 | 0.2281 | 0.0 | 18.38 Comm | 0.064639 | 0.064639 | 0.064639 | 0.0 | 5.21 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.04 Other | | 0.09377 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59886 ave 59886 max 59886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59886 Ave neighs/atom = 516.259 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 : 103108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103108 -2225.6843 -2225.6843 -502.44072 909.30655 -1090.5469 -1326.0819 -2225.6843 0 103200 -2225.6849 -2225.6849 18.65091 49.93384 31.956875 -25.937986 -2225.6849 0 103300 -2225.6849 -2225.6849 2.5652891 4.0529197 2.8617461 0.78120154 -2225.6849 0 103400 -2225.6849 -2225.6849 -0.35208943 -1.137201 -0.80453256 0.8854653 -2225.6849 0 103500 -2225.6849 -2225.6849 0.0077345307 0.036499634 0.0026613596 -0.015957402 -2225.6849 0 103600 -2225.6849 -2225.6849 -0.00042366531 0.00092606488 -0.0064099497 0.0042128889 -2225.6849 0 103700 -2225.6849 -2225.6849 -7.4280491e-08 1.9826402e-06 5.1511012e-07 -2.7205918e-06 -2225.6849 0 103786 -2225.6849 -2225.6849 3.6304474e-08 -1.6921796e-08 9.0633088e-08 3.5202131e-08 -2225.6849 0 Loop time of 1.27562 on 1 procs for 678 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 = -2225.68426152 -2225.68488009 -2225.68488009 Force two-norm initial, final = 1.88689 1.38705e-10 Force max component initial, final = 1.25684 8.59009e-11 Final line search alpha, max atom move = 1 8.59009e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97973 | 0.97973 | 0.97973 | 0.0 | 76.80 Neigh | 0.10609 | 0.10609 | 0.10609 | 0.0 | 8.32 Comm | 0.057231 | 0.057231 | 0.057231 | 0.0 | 4.49 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.06 Other | | 0.1317 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59894 ave 59894 max 59894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59894 Ave neighs/atom = 516.328 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 : 103786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103786 -2225.7743 -2225.7743 -466.11698 933.37294 -1100.7 -1231.0239 -2225.7743 0 103800 -2225.7748 -2225.7748 -42.305662 -73.428185 -26.050565 -27.438235 -2225.7748 0 103900 -2225.7749 -2225.7749 16.707666 -42.541911 79.020396 13.644511 -2225.7749 0 104000 -2225.7749 -2225.7749 -2.0236548 -5.3752266 0.27417466 -0.96991238 -2225.7749 0 104100 -2225.7749 -2225.7749 -0.59940116 -1.0621852 0.39923463 -1.1352529 -2225.7749 0 104200 -2225.7749 -2225.7749 -0.18693921 0.0006507784 -0.1080023 -0.45346612 -2225.7749 0 104240 -2225.7749 -2225.7749 -0.08384114 0.2470445 0.11282258 -0.6113905 -2225.7749 0 Loop time of 1.11121 on 1 procs for 454 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 = -2225.77431653 -2225.77485999 -2225.77485999 Force two-norm initial, final = 1.83828 0.000643767 Force max component initial, final = 1.16671 0.000579454 Final line search alpha, max atom move = 1 0.000579454 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87978 | 0.87978 | 0.87978 | 0.0 | 79.17 Neigh | 0.11974 | 0.11974 | 0.11974 | 0.0 | 10.78 Comm | 0.032827 | 0.032827 | 0.032827 | 0.0 | 2.95 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.05 Other | | 0.0782 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59886 ave 59886 max 59886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59886 Ave neighs/atom = 516.259 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104240 -2225.8566 -2225.8566 -396.84037 974.45635 -1108.7209 -1056.2565 -2225.8566 0 104300 -2225.857 -2225.857 -67.781004 -64.510586 -58.201496 -80.63093 -2225.857 0 104400 -2225.857 -2225.857 -1.4413007 3.2787492 -6.7676864 -0.83496493 -2225.857 0 104500 -2225.857 -2225.857 -1.6375101 -0.63858215 -2.0258027 -2.2481456 -2225.857 0 104600 -2225.857 -2225.857 -0.090597403 -0.16623859 0.28996327 -0.39551689 -2225.857 0 104700 -2225.857 -2225.857 -0.15330285 -0.18081556 -0.53450402 0.25541103 -2225.857 0 104793 -2225.857 -2225.857 -0.1296062 -0.44820096 -0.099662951 0.15904531 -2225.857 0 Loop time of 1.81557 on 1 procs for 553 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 = -2225.85656537 -2225.85701672 -2225.85701672 Force two-norm initial, final = 1.75572 0.000549591 Force max component initial, final = 1.05077 0.000424747 Final line search alpha, max atom move = 1 0.000424747 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3392 | 1.3392 | 1.3392 | 0.0 | 73.76 Neigh | 0.24558 | 0.24558 | 0.24558 | 0.0 | 13.53 Comm | 0.078228 | 0.078228 | 0.078228 | 0.0 | 4.31 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.04 Other | | 0.1517 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59886 ave 59886 max 59886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59886 Ave neighs/atom = 516.259 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104793 -2225.9301 -2225.9301 -379.93718 978.88795 -1114.4958 -1004.2037 -2225.9301 0 104800 -2225.9304 -2225.9304 -0.30686578 -21.387243 -93.199809 113.66645 -2225.9304 0 104900 -2225.9305 -2225.9305 19.910772 2.807623 36.756386 20.168308 -2225.9305 0 105000 -2225.9305 -2225.9305 -0.63328152 -3.1337925 -11.186239 12.420187 -2225.9305 0 105100 -2225.9305 -2225.9305 -0.45677059 0.15202554 -1.5575364 0.03519911 -2225.9305 0 105188 -2225.9305 -2225.9305 -0.10144706 -0.085680209 -0.14272214 -0.075938821 -2225.9305 0 Loop time of 0.783644 on 1 procs for 395 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 = -2225.9300894 -2225.93047674 -2225.93047674 Force two-norm initial, final = 1.72709 0.000201925 Force max component initial, final = 1.05622 0.000135262 Final line search alpha, max atom move = 1 0.000135262 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56632 | 0.56632 | 0.56632 | 0.0 | 72.27 Neigh | 0.11197 | 0.11197 | 0.11197 | 0.0 | 14.29 Comm | 0.030164 | 0.030164 | 0.030164 | 0.0 | 3.85 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.07 Other | | 0.07453 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59878 ave 59878 max 59878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59878 Ave neighs/atom = 516.19 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105188 -2225.994 -2225.994 -329.92504 1000.9042 -1117.7816 -872.89766 -2225.994 0 105200 -2225.9943 -2225.9943 -62.022143 -30.539246 -116.97929 -38.547891 -2225.9943 0 105300 -2225.9943 -2225.9943 -40.090582 -58.44074 20.320642 -82.151649 -2225.9943 0 105400 -2225.9943 -2225.9943 3.0783459 2.2225652 1.2927508 5.7197216 -2225.9943 0 105500 -2225.9943 -2225.9943 1.2042186 -0.55712045 1.7778763 2.3919 -2225.9943 0 105600 -2225.9943 -2225.9943 0.061829889 0.33989214 0.085878898 -0.24028137 -2225.9943 0 105671 -2225.9943 -2225.9943 -0.029232942 -0.09341418 -0.0064493471 0.012164701 -2225.9943 0 Loop time of 1.13738 on 1 procs for 483 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 = -2225.99400247 -2225.99431362 -2225.99431362 Force two-norm initial, final = 1.66868 8.98531e-05 Force max component initial, final = 1.05932 8.85226e-05 Final line search alpha, max atom move = 1 8.85226e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81684 | 0.81684 | 0.81684 | 0.0 | 71.82 Neigh | 0.14089 | 0.14089 | 0.14089 | 0.0 | 12.39 Comm | 0.047713 | 0.047713 | 0.047713 | 0.0 | 4.19 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.05 Other | | 0.1312 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59878 ave 59878 max 59878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59878 Ave neighs/atom = 516.19 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 : 105671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105671 -2226.0474 -2226.0474 -275.34632 1021.3734 -1118.2587 -729.15367 -2226.0474 0 105700 -2226.0476 -2226.0476 -246.13476 -231.21814 -264.9982 -242.18793 -2226.0476 0 105800 -2226.0476 -2226.0476 -22.172705 -18.0607 -38.74666 -9.7107535 -2226.0476 0 105900 -2226.0476 -2226.0476 -2.2730374 -3.2735491 -1.6866508 -1.8589124 -2226.0476 0 106000 -2226.0476 -2226.0476 -0.63141973 -1.5001906 -0.82383822 0.42976963 -2226.0476 0 106100 -2226.0476 -2226.0476 -0.031478071 -0.040725954 -0.029588097 -0.024120162 -2226.0476 0 106200 -2226.0476 -2226.0476 -6.597944e-05 0.00015078168 -0.00052960145 0.00018088145 -2226.0476 0 106300 -2226.0476 -2226.0476 -3.0110246e-06 -4.1531654e-06 -3.1219149e-06 -1.7579936e-06 -2226.0476 0 106306 -2226.0476 -2226.0476 -1.3752123e-06 -4.9510028e-06 5.8417731e-06 -5.0164073e-06 -2226.0476 0 Loop time of 1.48881 on 1 procs for 635 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 = -2226.04739675 -2226.04763732 -2226.04763732 Force two-norm initial, final = 1.61084 1.1668e-08 Force max component initial, final = 1.05975 5.53626e-09 Final line search alpha, max atom move = 1 5.53626e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2039 | 1.2039 | 1.2039 | 0.0 | 80.86 Neigh | 0.12117 | 0.12117 | 0.12117 | 0.0 | 8.14 Comm | 0.041111 | 0.041111 | 0.041111 | 0.0 | 2.76 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.05 Other | | 0.1217 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59878 ave 59878 max 59878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59878 Ave neighs/atom = 516.19 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 : 106306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106306 -2226.0894 -2226.0894 -216.36423 1040.5746 -1116.1432 -573.52407 -2226.0894 0 106400 -2226.0896 -2226.0896 40.534009 56.373329 58.073002 7.1556975 -2226.0896 0 106500 -2226.0896 -2226.0896 0.80839388 0.85036596 3.4504844 -1.8756687 -2226.0896 0 106600 -2226.0896 -2226.0896 -0.73618462 0.42749389 1.709383 -4.3454308 -2226.0896 0 106700 -2226.0896 -2226.0896 0.0028444862 2.1550681 0.63490366 -2.7814383 -2226.0896 0 106800 -2226.0896 -2226.0896 -0.028585704 -0.18060869 -0.016825276 0.11167686 -2226.0896 0 106900 -2226.0896 -2226.0896 -0.049162769 -0.050603533 -0.049251978 -0.047632796 -2226.0896 0 107000 -2226.0896 -2226.0896 -8.0550083e-05 -0.0018057519 -0.0015380165 0.0031021182 -2226.0896 0 107100 -2226.0896 -2226.0896 -4.1143426e-07 1.7166502e-05 -3.8117677e-06 -1.4589037e-05 -2226.0896 0 107143 -2226.0896 -2226.0896 2.5029452e-07 8.7878821e-07 -6.7092144e-07 5.4301679e-07 -2226.0896 0 Loop time of 2.47866 on 1 procs for 837 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 = -2226.08939574 -2226.08957459 -2226.08957459 Force two-norm initial, final = 1.55746 1.1889e-09 Force max component initial, final = 1.05773 8.32748e-10 Final line search alpha, max atom move = 1 8.32748e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9393 | 1.9393 | 1.9393 | 0.0 | 78.24 Neigh | 0.13223 | 0.13223 | 0.13223 | 0.0 | 5.33 Comm | 0.18458 | 0.18458 | 0.18458 | 0.0 | 7.45 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.04 Other | | 0.2213 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59902 ave 59902 max 59902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59902 Ave neighs/atom = 516.397 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107143 -2226.1192 -2226.1192 -153.09598 1058.1049 -1111.2325 -406.16036 -2226.1192 0 107200 -2226.1193 -2226.1193 -31.98758 -32.488181 -53.724658 -9.7499021 -2226.1193 0 107300 -2226.1193 -2226.1193 0.75571381 2.9108566 -4.8147958 4.1710806 -2226.1193 0 107400 -2226.1193 -2226.1193 2.6265961 1.7924256 5.5567655 0.53059713 -2226.1193 0 107500 -2226.1193 -2226.1193 -1.1532615 1.4974277 -1.3116676 -3.6455446 -2226.1193 0 107600 -2226.1193 -2226.1193 -0.2057668 0.17595554 -0.0027452118 -0.79051072 -2226.1193 0 107650 -2226.1193 -2226.1193 -0.023707761 0.020708192 0.015157255 -0.10698873 -2226.1193 0 Loop time of 1.54484 on 1 procs for 507 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 = -2226.11915097 -2226.11928065 -2226.11928065 Force two-norm initial, final = 1.51229 0.000167275 Force max component initial, final = 1.05306 0.000101388 Final line search alpha, max atom move = 1 0.000101388 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1144 | 1.1144 | 1.1144 | 0.0 | 72.13 Neigh | 0.17457 | 0.17457 | 0.17457 | 0.0 | 11.30 Comm | 0.075075 | 0.075075 | 0.075075 | 0.0 | 4.86 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.04 Other | | 0.1802 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 90 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 : 107650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107650 -2226.1359 -2226.1359 -85.726283 1073.8646 -1103.4504 -227.5931 -2226.1359 0 107700 -2226.1359 -2226.1359 -0.61043617 1.4425009 17.995766 -21.269575 -2226.1359 0 107800 -2226.136 -2226.136 1.3769337 0.54241804 2.4034945 1.1848884 -2226.136 0 107900 -2226.136 -2226.136 -0.38172992 -1.1945774 -0.063795493 0.11318312 -2226.136 0 107990 -2226.136 -2226.136 -0.30676463 -0.13773601 -0.28794162 -0.49461626 -2226.136 0 Loop time of 0.706992 on 1 procs for 340 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 = -2226.13585459 -2226.13595154 -2226.13595154 Force two-norm initial, final = 1.47999 0.000845334 Force max component initial, final = 1.04568 0.000468722 Final line search alpha, max atom move = 1 0.000468722 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50344 | 0.50344 | 0.50344 | 0.0 | 71.21 Neigh | 0.11162 | 0.11162 | 0.11162 | 0.0 | 15.79 Comm | 0.022152 | 0.022152 | 0.022152 | 0.0 | 3.13 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.05 Other | | 0.06934 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107990 -2226.1388 -2226.1388 -14.74649 1087.4481 -1093.1156 -38.571977 -2226.1388 0 108000 -2226.1388 -2226.1388 -54.6176 27.20958 -54.136444 -136.92594 -2226.1388 0 108100 -2226.1388 -2226.1388 2.941272 1.4974023 3.1088759 4.2175378 -2226.1388 0 108200 -2226.1388 -2226.1388 -1.9532119 -1.893015 -4.1370432 0.17042256 -2226.1388 0 108300 -2226.1388 -2226.1388 0.092379293 0.31985287 -0.63805744 0.59534245 -2226.1388 0 108400 -2226.1388 -2226.1388 -0.044068669 -0.21002209 -0.075384642 0.15320073 -2226.1388 0 108500 -2226.1388 -2226.1388 0.22378654 0.39763185 0.19678182 0.076945958 -2226.1388 0 108600 -2226.1388 -2226.1388 0.036201779 0.091869575 0.063809081 -0.04707332 -2226.1388 0 108678 -2226.1388 -2226.1388 -0.10460269 -0.12376589 -0.088449461 -0.10159273 -2226.1388 0 Loop time of 1.39276 on 1 procs for 688 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 = -2226.13875309 -2226.13883705 -2226.13883705 Force two-norm initial, final = 1.46542 0.00021 Force max component initial, final = 1.03588 0.00011728 Final line search alpha, max atom move = 1 0.00011728 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1264 | 1.1264 | 1.1264 | 0.0 | 80.88 Neigh | 0.06413 | 0.06413 | 0.06413 | 0.0 | 4.60 Comm | 0.05616 | 0.05616 | 0.05616 | 0.0 | 4.03 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.06 Other | | 0.1451 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 62 Dangerous builds = 38 All done Total wall time: 0:06:06 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.74071 3.74071 3.74071 Created orthogonal box = (0 0 0) to (4.58141 2.64508 125.262) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.10855 5.29016 6.47909 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.693 ghost atom cutoff = 11.693 binsize = 5.84649, bins = 1 1 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2184.1724 -2184.1724 207398.65 -16369.099 -16369.099 654934.16 -2184.1724 0 100 -2217.8294 -2217.8294 172.50945 -2308.7881 190.27104 2636.0454 -2217.8294 0 200 -2218.0938 -2218.0938 -153.52541 1267.6114 -941.92122 -786.26646 -2218.0938 0 300 -2218.1242 -2218.1242 -1081.4985 -700.45133 -61.408747 -2482.6354 -2218.1242 0 400 -2218.1354 -2218.1354 -135.58278 -168.88089 -158.92222 -78.945232 -2218.1354 0 500 -2218.1384 -2218.1384 6.6248361 -16.605432 17.411628 19.068313 -2218.1384 0 600 -2219.2061 -2219.2061 -20504.926 -5456.406 -38033.891 -18024.482 -2219.2061 0 700 -2224.6953 -2224.6953 -14163.477 -12106.404 -25424.468 -4959.5577 -2224.6953 0 800 -2225.2856 -2225.2856 -668.5239 -832.41533 1149.1281 -2322.2845 -2225.2856 0 900 -2225.5838 -2225.5838 -4396.9363 -6653.0198 -936.40105 -5601.388 -2225.5838 0 1000 -2225.9471 -2225.9471 279.85447 -749.47967 1039.035 550.0081 -2225.9471 0 1100 -2226.0222 -2226.0222 -88.063158 -187.89848 -1746.1171 1669.8261 -2226.0222 0 1200 -2226.1166 -2226.1166 -665.42005 -2229.1832 1556.2912 -1323.3682 -2226.1166 0 1300 -2226.1552 -2226.1552 134.54787 89.648133 -31.968175 345.96366 -2226.1552 0 1400 -2226.1565 -2226.1565 -230.76751 -50.653093 -32.994744 -608.65469 -2226.1565 0 1500 -2226.1569 -2226.1569 85.438617 -45.997581 150.85544 151.45799 -2226.1569 0 1600 -2226.1569 -2226.1569 -32.784939 -38.257208 76.143546 -136.24115 -2226.1569 0 1700 -2226.1569 -2226.1569 -85.314542 -85.029379 -160.18891 -10.725332 -2226.1569 0 1800 -2226.157 -2226.157 -2.8553625 -9.8999002 10.819155 -9.4853428 -2226.157 0 1900 -2226.157 -2226.157 -0.15205253 1.6192597 1.2163099 -3.2917272 -2226.157 0 2000 -2226.157 -2226.157 -1.1821728 -0.80950642 -1.1928368 -1.5441751 -2226.157 0 2100 -2226.157 -2226.157 -3.2224828 -4.4628755 -5.0091571 -0.19541574 -2226.157 0 2200 -2226.157 -2226.157 -0.16796617 -0.17392716 -0.13068133 -0.19929002 -2226.157 0 2300 -2226.157 -2226.157 -0.079361165 0.085120172 0.19411429 -0.51731796 -2226.157 0 2391 -2226.157 -2226.157 0.058594667 -0.08420433 0.49057448 -0.23058615 -2226.157 0 Loop time of 7.83096 on 1 procs for 2391 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 = -2184.17239604 -2226.15695406 -2226.15695406 Force two-norm initial, final = 684.047 0.000536963 Force max component initial, final = 620.506 0.00046589 Final line search alpha, max atom move = 1 0.00046589 Iterations, force evaluations = 2391 4778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7557 | 4.7557 | 4.7557 | 0.0 | 60.73 Neigh | 2.2533 | 2.2533 | 2.2533 | 0.0 | 28.77 Comm | 0.32652 | 0.32652 | 0.32652 | 0.0 | 4.17 Output | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4949 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7904 ave 7904 max 7904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60322 ave 60322 max 60322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60322 Ave neighs/atom = 520.017 Neighbor list builds = 1292 Dangerous builds = 776 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2391 -2225.803 -2225.803 2383.9588 -55952.911 57503.51 5601.277 -2225.803 0 2400 -2226.0303 -2226.0303 1541.9031 1651.7372 1894.0518 1079.9204 -2226.0303 0 2500 -2226.0785 -2226.0785 -887.89805 -1848.9252 -1276.4955 461.7266 -2226.0785 0 2600 -2226.0837 -2226.0837 38.003961 -346.11711 -14.957527 475.08652 -2226.0837 0 2700 -2226.0849 -2226.0849 41.859571 142.94301 0.915881 -18.280175 -2226.0849 0 2800 -2226.0856 -2226.0856 67.086961 104.17471 -327.88696 424.97313 -2226.0856 0 2900 -2226.0871 -2226.0871 79.638756 83.860512 95.069607 59.98615 -2226.0871 0 3000 -2226.0872 -2226.0872 34.443948 41.394562 28.178843 33.75844 -2226.0872 0 3100 -2226.0873 -2226.0873 -15.087799 0.19695343 -37.034123 -8.4262277 -2226.0873 0 3200 -2226.0874 -2226.0874 0.14420552 72.63795 -44.266571 -27.938763 -2226.0874 0 3300 -2226.0874 -2226.0874 11.188878 36.934501 11.069156 -14.437023 -2226.0874 0 3400 -2226.0874 -2226.0874 -10.436648 -5.4671858 -12.217045 -13.625712 -2226.0874 0 3500 -2226.0874 -2226.0874 0.13953892 0.43049254 0.45992203 -0.47179781 -2226.0874 0 3600 -2226.0874 -2226.0874 0.44590742 0.37760216 -0.072482847 1.0326029 -2226.0874 0 3700 -2226.0874 -2226.0874 -1.4305319 -0.50675436 -3.9731846 0.18834322 -2226.0874 0 3800 -2226.0874 -2226.0874 -0.82115036 -0.33113952 -1.5406477 -0.59166389 -2226.0874 0 3892 -2226.0874 -2226.0874 0.3901053 0.25686063 0.56763386 0.34582141 -2226.0874 0 Loop time of 4.87407 on 1 procs for 1501 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 = -2225.80299651 -2226.08738601 -2226.08738601 Force two-norm initial, final = 76.2802 0.000682833 Force max component initial, final = 54.4882 0.000536594 Final line search alpha, max atom move = 1 0.000536594 Iterations, force evaluations = 1501 3002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2538 | 3.2538 | 3.2538 | 0.0 | 66.76 Neigh | 0.9741 | 0.9741 | 0.9741 | 0.0 | 19.99 Comm | 0.18832 | 0.18832 | 0.18832 | 0.0 | 3.86 Output | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4574 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 589 Dangerous builds = 334 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3892 -2221.0357 -2221.0357 27092.114 -31724.412 42866.489 70134.264 -2221.0357 0 3900 -2221.895 -2221.895 2080.8916 6388.9479 -3971.4594 3825.1863 -2221.895 0 4000 -2222.2045 -2222.2045 -199.28954 -432.85926 120.35064 -285.35999 -2222.2045 0 4100 -2222.2058 -2222.2058 45.006436 10.106164 51.575002 73.338142 -2222.2058 0 4200 -2222.2059 -2222.2059 -1.1313129 19.312149 -6.457715 -16.248373 -2222.2059 0 4300 -2222.2059 -2222.2059 2.4395231 -1.4341188 -1.8793409 10.632029 -2222.2059 0 4400 -2222.2059 -2222.2059 1.2929449 -0.98661102 -0.60997546 5.4754211 -2222.2059 0 4500 -2222.2059 -2222.2059 3.0135802 4.0203227 0.71935944 4.3010584 -2222.2059 0 4600 -2222.2059 -2222.2059 -0.0020623835 -0.02073566 0.0023095325 0.012238977 -2222.2059 0 4700 -2222.2059 -2222.2059 -1.480786e-05 -0.0004657731 0.00037145867 4.9890853e-05 -2222.2059 0 4737 -2222.2059 -2222.2059 0.00069530508 0.0006334435 0.00042887658 0.0010235952 -2222.2059 0 Loop time of 2.90398 on 1 procs for 845 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 = -2221.03570839 -2222.20594059 -2222.20594059 Force two-norm initial, final = 86.2231 1.23336e-06 Force max component initial, final = 66.4597 9.69726e-07 Final line search alpha, max atom move = 1 9.69726e-07 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.974 | 1.974 | 1.974 | 0.0 | 67.98 Neigh | 0.62566 | 0.62566 | 0.62566 | 0.0 | 21.54 Comm | 0.088633 | 0.088633 | 0.088633 | 0.0 | 3.05 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.03 Other | | 0.2145 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59840 ave 59840 max 59840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59840 Ave neighs/atom = 515.862 Neighbor list builds = 328 Dangerous builds = 200 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4737 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4737 -2222.2046 -2222.2046 8.5734427 -5.8372494 9.1849515 22.372626 -2222.2046 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4737 -2222.2046 -2222.2046 8.5734427 -5.8372494 9.1849515 22.372626 -2222.2046 0 4800 -2222.2046 -2222.2046 0.64332352 -0.43473287 4.075588 -1.7108846 -2222.2046 0 4900 -2222.2046 -2222.2046 1.8687596 1.922543 1.3373407 2.3463949 -2222.2046 0 5000 -2222.2046 -2222.2046 0.18341769 0.15059722 0.17800609 0.22164977 -2222.2046 0 5100 -2222.2046 -2222.2046 0.00069481876 -0.00016202274 -0.013326428 0.015572907 -2222.2046 0 5200 -2222.2046 -2222.2046 -0.0049582781 -0.004474941 -0.0075442804 -0.002855613 -2222.2046 0 5300 -2222.2046 -2222.2046 -1.1840566e-05 -4.1966755e-06 -4.143158e-06 -2.7181863e-05 -2222.2046 0 5372 -2222.2046 -2222.2046 -1.1686333e-06 2.8250811e-07 -1.8586356e-06 -1.9297725e-06 -2222.2046 0 Loop time of 2.02971 on 1 procs for 635 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.20458022 -2222.20458174 -2222.20458174 Force two-norm initial, final = 0.0315804 4.40535e-09 Force max component initial, final = 0.0212254 1.83082e-09 Final line search alpha, max atom move = 1 1.83082e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6668 | 1.6668 | 1.6668 | 0.0 | 82.12 Neigh | 0.048978 | 0.048978 | 0.048978 | 0.0 | 2.41 Comm | 0.079857 | 0.079857 | 0.079857 | 0.0 | 3.93 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.04 Other | | 0.2332 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5372 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5372 -2222.2045 -2222.2045 1.3596431 -0.90169015 1.732295 3.2483245 -2222.2045 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5372 -2222.2045 -2222.2045 1.3596431 -0.90169015 1.732295 3.2483245 -2222.2045 0 5400 -2222.2045 -2222.2045 -2.4902485 -0.52657542 -5.6132134 -1.3309566 -2222.2045 0 5500 -2222.2045 -2222.2045 -0.2822734 0.73217121 -0.88902841 -0.68996301 -2222.2045 0 5600 -2222.2045 -2222.2045 0.069462826 0.36510285 0.044340136 -0.20105451 -2222.2045 0 5700 -2222.2045 -2222.2045 0.11518854 0.067576466 0.21897153 0.059017629 -2222.2045 0 5727 -2222.2045 -2222.2045 -0.23729798 -0.28851165 -0.21935028 -0.20403203 -2222.2045 0 Loop time of 1.00373 on 1 procs for 355 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 = -2222.20454334 -2222.20454469 -2222.20454469 Force two-norm initial, final = 0.0200969 0.00039566 Force max component initial, final = 0.00748004 0.000273718 Final line search alpha, max atom move = 1 0.000273718 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8502 | 0.8502 | 0.8502 | 0.0 | 84.70 Neigh | 0.026552 | 0.026552 | 0.026552 | 0.0 | 2.65 Comm | 0.033639 | 0.033639 | 0.033639 | 0.0 | 3.35 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.04 Other | | 0.09284 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5727 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5727 -2222.2058 -2222.2058 -6.0903074 3.744797 -5.9380206 -16.077699 -2222.2058 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5727 -2222.2058 -2222.2058 -6.0903074 3.744797 -5.9380206 -16.077699 -2222.2058 0 5800 -2222.2058 -2222.2058 2.4026595 3.8688442 -0.24249186 3.5816263 -2222.2058 0 5900 -2222.2058 -2222.2058 -0.43652179 -0.20053839 -1.2986373 0.18961029 -2222.2058 0 6000 -2222.2058 -2222.2058 0.15788612 0.25640935 -0.10414763 0.32139663 -2222.2058 0 6014 -2222.2058 -2222.2058 -0.026516474 -0.065273599 0.013057907 -0.027333729 -2222.2058 0 Loop time of 0.51268 on 1 procs for 287 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 = -2222.20582812 -2222.20582953 -2222.20582953 Force two-norm initial, final = 0.0261599 9.51928e-05 Force max component initial, final = 0.0152533 6.19266e-05 Final line search alpha, max atom move = 1 6.19266e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4426 | 0.4426 | 0.4426 | 0.0 | 86.33 Neigh | 0.0091689 | 0.0091689 | 0.0091689 | 0.0 | 1.79 Comm | 0.015689 | 0.015689 | 0.015689 | 0.0 | 3.06 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.06 Other | | 0.04485 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6014 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6014 -2222.205 -2222.205 3.8068399 -2.7029822 3.8101046 10.313397 -2222.205 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6014 -2222.205 -2222.205 3.8068399 -2.7029822 3.8101046 10.313397 -2222.205 0 6100 -2222.205 -2222.205 -0.78419069 -1.2637936 -1.6234705 0.53469204 -2222.205 0 6200 -2222.205 -2222.205 -0.0090959382 6.0968831e-06 -0.013481128 -0.013812784 -2222.205 0 6300 -2222.205 -2222.205 -0.00020604065 -0.0036013713 -0.0035423048 0.0065255542 -2222.205 0 6400 -2222.205 -2222.205 1.8542151e-07 2.2487358e-05 7.8582367e-06 -2.978933e-05 -2222.205 0 6486 -2222.205 -2222.205 -1.4825045e-07 -7.9711961e-07 -1.560635e-07 5.0843176e-07 -2222.205 0 Loop time of 1.55767 on 1 procs for 472 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 = -2222.20502151 -2222.20502188 -2222.20502188 Force two-norm initial, final = 0.0148529 9.49634e-10 Force max component initial, final = 0.00978456 7.56246e-10 Final line search alpha, max atom move = 1 7.56246e-10 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2551 | 1.2551 | 1.2551 | 0.0 | 80.57 Neigh | 0.019728 | 0.019728 | 0.019728 | 0.0 | 1.27 Comm | 0.04177 | 0.04177 | 0.04177 | 0.0 | 2.68 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.04 Other | | 0.2404 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6486 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6486 -2222.2045 -2222.2045 2.030121 -1.4038152 1.934103 5.5600753 -2222.2045 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6486 -2222.2045 -2222.2045 2.030121 -1.4038152 1.934103 5.5600753 -2222.2045 0 6500 -2222.2045 -2222.2045 2.7774673 3.8616613 2.5630879 1.9076529 -2222.2045 0 6600 -2222.2045 -2222.2045 0.016235419 0.21384064 0.0034767282 -0.16861111 -2222.2045 0 6700 -2222.2045 -2222.2045 -0.021524537 -0.1983056 -0.030442793 0.16417478 -2222.2045 0 6754 -2222.2045 -2222.2045 0.049908284 0.12083151 0.021793994 0.0070993495 -2222.2045 0 Loop time of 0.562224 on 1 procs for 268 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 = -2222.20454434 -2222.20454469 -2222.20454469 Force two-norm initial, final = 0.0115001 0.000196245 Force max component initial, final = 0.00527497 0.000114636 Final line search alpha, max atom move = 1 0.000114636 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47182 | 0.47182 | 0.47182 | 0.0 | 83.92 Neigh | 0.012771 | 0.012771 | 0.012771 | 0.0 | 2.27 Comm | 0.024098 | 0.024098 | 0.024098 | 0.0 | 4.29 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.04 Other | | 0.05322 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6754 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6754 -2222.2044 -2222.2044 0.27670379 -0.049137382 0.093011299 0.78623746 -2222.2044 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6754 -2222.2044 -2222.2044 0.27670379 -0.049137382 0.093011299 0.78623746 -2222.2044 0 6800 -2222.2044 -2222.2044 0.7643856 -0.78406406 2.6833793 0.39384159 -2222.2044 0 6850 -2222.2044 -2222.2044 -0.39748988 0.0097071662 -0.42604644 -0.77613036 -2222.2044 0 Loop time of 0.142751 on 1 procs for 96 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 = -2222.20439764 -2222.20439796 -2222.20439796 Force two-norm initial, final = 0.00980702 0.000947795 Force max component initial, final = 0.003465 0.000736333 Final line search alpha, max atom move = 1 0.000736333 Iterations, force evaluations = 96 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11983 | 0.11983 | 0.11983 | 0.0 | 83.94 Neigh | 0.0037911 | 0.0037911 | 0.0037911 | 0.0 | 2.66 Comm | 0.0050659 | 0.0050659 | 0.0050659 | 0.0 | 3.55 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.07 Other | | 0.01395 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6850 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6850 -2222.2046 -2222.2046 -1.9735921 1.0732796 -2.217209 -4.7768469 -2222.2046 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6850 -2222.2046 -2222.2046 -1.9735921 1.0732796 -2.217209 -4.7768469 -2222.2046 0 6900 -2222.2046 -2222.2046 1.2816246 1.9206682 1.3663179 0.55788754 -2222.2046 0 7000 -2222.2046 -2222.2046 -0.8695763 -3.0715494 1.4830669 -1.0202464 -2222.2046 0 7100 -2222.2046 -2222.2046 -0.16859882 -0.38167706 0.5827005 -0.70681991 -2222.2046 0 7200 -2222.2046 -2222.2046 0.27626483 0.494143 0.12721616 0.20743533 -2222.2046 0 7209 -2222.2046 -2222.2046 -0.19486051 -0.40607078 -0.39050509 0.21199433 -2222.2046 0 Loop time of 0.965748 on 1 procs for 359 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 = -2222.20458132 -2222.20458174 -2222.20458174 Force two-norm initial, final = 0.0114254 0.000617506 Force max component initial, final = 0.00453191 0.000385249 Final line search alpha, max atom move = 1 0.000385249 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84958 | 0.84958 | 0.84958 | 0.0 | 87.97 Neigh | 0.0018632 | 0.0018632 | 0.0018632 | 0.0 | 0.19 Comm | 0.035626 | 0.035626 | 0.035626 | 0.0 | 3.69 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.04 Other | | 0.07816 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7209 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7209 -2222.2044 -2222.2044 0.82001408 -1.0931996 0.73962725 2.8136146 -2222.2044 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7209 -2222.2044 -2222.2044 0.82001408 -1.0931996 0.73962725 2.8136146 -2222.2044 0 7300 -2222.2044 -2222.2044 -0.0021979039 0.013764064 -0.13039363 0.11003585 -2222.2044 0 7400 -2222.2044 -2222.2044 0.0025065223 0.0064400289 0.0027470558 -0.0016675177 -2222.2044 0 7500 -2222.2044 -2222.2044 0.00010350317 0.0017466284 0.00043273289 -0.0018688518 -2222.2044 0 7600 -2222.2044 -2222.2044 0.00015090088 0.00015104473 0.00014975172 0.0001519062 -2222.2044 0 7700 -2222.2044 -2222.2044 1.0678188e-07 3.2662392e-07 -3.8708736e-07 3.8080907e-07 -2222.2044 0 7726 -2222.2044 -2222.2044 -6.9006683e-10 4.9563866e-09 2.743009e-08 -3.4456677e-08 -2222.2044 0 Loop time of 1.28008 on 1 procs for 517 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 = -2222.20444846 -2222.20444855 -2222.20444855 Force two-norm initial, final = 0.00585519 4.71085e-11 Force max component initial, final = 0.00266934 3.26899e-11 Final line search alpha, max atom move = 1 3.26899e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1211 | 1.1211 | 1.1211 | 0.0 | 87.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029098 | 0.029098 | 0.029098 | 0.0 | 2.27 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.05 Other | | 0.1291 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7726 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7726 -2222.2044 -2222.2044 0.56406614 -0.3786632 0.66442229 1.4064393 -2222.2044 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7726 -2222.2044 -2222.2044 0.56406614 -0.3786632 0.66442229 1.4064393 -2222.2044 0 7800 -2222.2044 -2222.2044 0.12497545 0.16857198 0.21524836 -0.0088940006 -2222.2044 0 7900 -2222.2044 -2222.2044 0.0035697695 0.046829784 -0.036346482 0.0002260066 -2222.2044 0 7981 -2222.2044 -2222.2044 -0.0035923971 -0.0042555826 -0.0027952296 -0.0037263792 -2222.2044 0 Loop time of 0.414645 on 1 procs for 255 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.20439789 -2222.20439798 -2222.20439798 Force two-norm initial, final = 0.00518648 5.99235e-06 Force max component initial, final = 0.00193289 4.03737e-06 Final line search alpha, max atom move = 1 4.03737e-06 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35522 | 0.35522 | 0.35522 | 0.0 | 85.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014519 | 0.014519 | 0.014519 | 0.0 | 3.50 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.07 Other | | 0.04457 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7981 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7981 -2222.2044 -2222.2044 0.10965703 -0.074464452 0.19592371 0.20751184 -2222.2044 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7981 -2222.2044 -2222.2044 0.10965703 -0.074464452 0.19592371 0.20751184 -2222.2044 0 8000 -2222.2044 -2222.2044 0.67612311 -0.29444132 4.3363854 -2.0135747 -2222.2044 0 8100 -2222.2044 -2222.2044 -0.20750148 -0.16500705 0.011634133 -0.46913153 -2222.2044 0 8200 -2222.2044 -2222.2044 -0.010517523 0.018586972 0.00032427051 -0.050463811 -2222.2044 0 8300 -2222.2044 -2222.2044 -0.00028583349 0.0032163494 0.0057880405 -0.0098618905 -2222.2044 0 8400 -2222.2044 -2222.2044 2.6783861e-05 4.581583e-05 -0.00013214808 0.00016668383 -2222.2044 0 8418 -2222.2044 -2222.2044 -3.1529797e-06 2.2940888e-06 9.2874326e-07 -1.2681771e-05 -2222.2044 0 Loop time of 0.88423 on 1 procs for 437 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 = -2222.20442994 -2222.20443002 -2222.20443002 Force two-norm initial, final = 0.00494119 1.23042e-08 Force max component initial, final = 0.00180633 1.20315e-08 Final line search alpha, max atom move = 1 1.20315e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75081 | 0.75081 | 0.75081 | 0.0 | 84.91 Neigh | 0.002429 | 0.002429 | 0.002429 | 0.0 | 0.27 Comm | 0.024966 | 0.024966 | 0.024966 | 0.0 | 2.82 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.05 Other | | 0.1054 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8418 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8418 -2222.2044 -2222.2044 3.7542864e-05 -0.0036946288 -0.04077208 0.044579337 -2222.2044 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8418 -2222.2044 -2222.2044 3.7542864e-05 -0.0036946288 -0.04077208 0.044579337 -2222.2044 0 8500 -2222.2044 -2222.2044 -0.015476205 0.072294091 -0.091277525 -0.027445179 -2222.2044 0 8503 -2222.2044 -2222.2044 0.08344388 -0.1804741 -0.062042192 0.49284794 -2222.2044 0 Loop time of 0.252996 on 1 procs for 85 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 = -2222.20440365 -2222.20440367 -2222.20440367 Force two-norm initial, final = 0.00246608 0.000503748 Force max component initial, final = 0.000887229 0.000467576 Final line search alpha, max atom move = 1 0.000467576 Iterations, force evaluations = 85 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22531 | 0.22531 | 0.22531 | 0.0 | 89.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043025 | 0.0043025 | 0.0043025 | 0.0 | 1.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.04 Other | | 0.02327 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8503 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8503 -2222.2044 -2222.2044 -0.029219328 -0.10705907 -0.21923936 0.23864045 -2222.2044 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8503 -2222.2044 -2222.2044 -0.029219328 -0.10705907 -0.21923936 0.23864045 -2222.2044 0 8600 -2222.2044 -2222.2044 -0.14286348 0.015544317 -0.02170305 -0.4224317 -2222.2044 0 8700 -2222.2044 -2222.2044 0.012405692 -0.03177688 0.0025882276 0.066405729 -2222.2044 0 8800 -2222.2044 -2222.2044 0.014396133 0.011850569 0.01933494 0.012002889 -2222.2044 0 8900 -2222.2044 -2222.2044 0.00019599487 0.00023846385 1.6490432e-05 0.00033303034 -2222.2044 0 9000 -2222.2044 -2222.2044 2.7812301e-07 -3.0046995e-07 2.1821044e-06 -1.0472654e-06 -2222.2044 0 9010 -2222.2044 -2222.2044 1.9131214e-07 1.5182463e-06 -8.4694071e-07 -9.7369122e-08 -2222.2044 0 Loop time of 1.28755 on 1 procs for 507 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 = -2222.20439795 -2222.20439798 -2222.20439798 Force two-norm initial, final = 0.00248627 1.68138e-09 Force max component initial, final = 0.000917109 1.4404e-09 Final line search alpha, max atom move = 1 1.4404e-09 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1095 | 1.1095 | 1.1095 | 0.0 | 86.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047064 | 0.047064 | 0.047064 | 0.0 | 3.66 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.04 Other | | 0.1303 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9010 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9010 -2222.2044 -2222.2044 -0.22536585 0.15052905 -0.27362195 -0.55300464 -2222.2044 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9010 -2222.2044 -2222.2044 -0.22536585 0.15052905 -0.27362195 -0.55300464 -2222.2044 0 9100 -2222.2044 -2222.2044 -0.35593248 -0.92138403 0.024238538 -0.17065196 -2222.2044 0 9200 -2222.2044 -2222.2044 -0.023028225 -0.011054586 -0.022137739 -0.03589235 -2222.2044 0 9300 -2222.2044 -2222.2044 -0.0033869014 -0.0019976838 -0.0059662175 -0.0021968029 -2222.2044 0 9400 -2222.2044 -2222.2044 -0.0051531847 -0.010685945 0.0011928761 -0.0059664848 -2222.2044 0 9500 -2222.2044 -2222.2044 2.6675044e-06 1.6653515e-06 3.9412847e-06 2.3958769e-06 -2222.2044 0 9600 -2222.2044 -2222.2044 -2.9231757e-08 -4.497061e-08 -2.7793903e-08 -1.4930759e-08 -2222.2044 0 9625 -2222.2044 -2222.2044 1.0425303e-07 7.7327514e-08 1.3935078e-07 9.6080801e-08 -2222.2044 0 Loop time of 1.41212 on 1 procs for 615 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 = -2222.20441291 -2222.20441293 -2222.20441293 Force two-norm initial, final = 0.00254733 1.83959e-10 Force max component initial, final = 0.000950515 1.32205e-10 Final line search alpha, max atom move = 1 1.32205e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2153 | 1.2153 | 1.2153 | 0.0 | 86.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045236 | 0.045236 | 0.045236 | 0.0 | 3.20 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.05 Other | | 0.1507 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9625 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9625 -2222.2044 -2222.2044 0.12684984 -0.084964552 0.15145801 0.31405606 -2222.2044 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9625 -2222.2044 -2222.2044 0.12684984 -0.084964552 0.15145801 0.31405606 -2222.2044 0 9700 -2222.2044 -2222.2044 0.0058601617 -0.0054460894 0.0055290891 0.017497485 -2222.2044 0 9800 -2222.2044 -2222.2044 0.0012947941 0.0074564603 0.0023702449 -0.0059423229 -2222.2044 0 9836 -2222.2044 -2222.2044 0.00092295263 0.0015864228 -0.00042539179 0.0016078269 -2222.2044 0 Loop time of 0.705767 on 1 procs for 211 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.20440287 -2222.20440287 -2222.20440287 Force two-norm initial, final = 0.00128454 2.58003e-06 Force max component initial, final = 0.00047924 1.52538e-06 Final line search alpha, max atom move = 1 1.52538e-06 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61189 | 0.61189 | 0.61189 | 0.0 | 86.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032483 | 0.032483 | 0.032483 | 0.0 | 4.60 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.04 Other | | 0.06109 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9836 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9836 -2222.2044 -2222.2044 0.099597025 -0.06409992 0.12192635 0.24096465 -2222.2044 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9836 -2222.2044 -2222.2044 0.099597025 -0.06409992 0.12192635 0.24096465 -2222.2044 0 9900 -2222.2044 -2222.2044 0.02203377 0.0099139271 -0.013366392 0.069553776 -2222.2044 0 9979 -2222.2044 -2222.2044 0.0050145861 0.0047246209 0.005698951 0.0046201865 -2222.2044 0 Loop time of 0.486656 on 1 procs for 143 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 = -2222.20439797 -2222.20439798 -2222.20439798 Force two-norm initial, final = 0.00126434 1.10899e-05 Force max component initial, final = 0.000471464 5.40673e-06 Final line search alpha, max atom move = 1 5.40673e-06 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42598 | 0.42598 | 0.42598 | 0.0 | 87.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087132 | 0.0087132 | 0.0087132 | 0.0 | 1.79 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.04 Other | | 0.05176 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9979 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9979 -2222.2044 -2222.2044 0.075512744 -0.041683459 0.098944451 0.16927724 -2222.2044 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9979 -2222.2044 -2222.2044 0.075512744 -0.041683459 0.098944451 0.16927724 -2222.2044 0 10000 -2222.2044 -2222.2044 -0.058624544 -0.15770403 0.097491668 -0.11566127 -2222.2044 0 10071 -2222.2044 -2222.2044 0.070518464 -0.32524561 0.25248973 0.28431128 -2222.2044 0 Loop time of 0.311159 on 1 procs for 92 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 = -2222.20439824 -2222.20439824 -2222.20439824 Force two-norm initial, final = 0.00124925 0.000478529 Force max component initial, final = 0.000463554 0.000308568 Final line search alpha, max atom move = 1 0.000308568 Iterations, force evaluations = 92 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27601 | 0.27601 | 0.27601 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054772 | 0.0054772 | 0.0054772 | 0.0 | 1.76 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.05 Other | | 0.02949 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10071 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10071 -2222.2044 -2222.2044 0.038810757 -0.30446651 0.2095284 0.21137038 -2222.2044 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10071 -2222.2044 -2222.2044 0.038810757 -0.30446651 0.2095284 0.21137038 -2222.2044 0 10100 -2222.2044 -2222.2044 0.015732876 0.014021632 0.096312229 -0.063135232 -2222.2044 0 10200 -2222.2044 -2222.2044 0.066064175 0.081397337 0.091243629 0.02555156 -2222.2044 0 10300 -2222.2044 -2222.2044 0.00024362719 -0.00031835276 0.00083211541 0.00021711891 -2222.2044 0 10394 -2222.2044 -2222.2044 8.8485704e-06 -5.391604e-05 8.7203873e-05 -6.7421223e-06 -2222.2044 0 Loop time of 1.01903 on 1 procs for 323 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.20439746 -2222.20439746 -2222.20439746 Force two-norm initial, final = 0.000743198 1.30248e-07 Force max component initial, final = 0.000288855 8.27324e-08 Final line search alpha, max atom move = 1 8.27324e-08 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88128 | 0.88128 | 0.88128 | 0.0 | 86.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025939 | 0.025939 | 0.025939 | 0.0 | 2.55 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.04 Other | | 0.1113 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10394 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10394 -2222.2044 -2222.2044 -0.038742561 0.025544509 -0.05015033 -0.091621861 -2222.2044 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10394 -2222.2044 -2222.2044 -0.038742561 0.025544509 -0.05015033 -0.091621861 -2222.2044 0 10400 -2222.2044 -2222.2044 0.93027134 1.7202282 0.79453478 0.27605104 -2222.2044 0 10500 -2222.2044 -2222.2044 0.038381773 0.047641823 0.03596689 0.031536606 -2222.2044 0 10600 -2222.2044 -2222.2044 0.00031237125 0.00036773269 0.00036453353 0.00020484751 -2222.2044 0 10700 -2222.2044 -2222.2044 2.9985827e-06 -2.5203055e-06 1.373826e-05 -2.2222061e-06 -2222.2044 0 10800 -2222.2044 -2222.2044 -2.2985611e-06 -4.3064401e-06 -6.1332158e-07 -1.9759217e-06 -2222.2044 0 10837 -2222.2044 -2222.2044 1.5685579e-07 2.637674e-07 8.8741568e-08 1.180584e-07 -2222.2044 0 Loop time of 1.45404 on 1 procs for 443 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.20439797 -2222.20439798 -2222.20439798 Force two-norm initial, final = 0.00062602 4.65435e-10 Force max component initial, final = 0.000232689 2.50242e-10 Final line search alpha, max atom move = 1 2.50242e-10 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.217 | 1.217 | 1.217 | 0.0 | 83.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045883 | 0.045883 | 0.045883 | 0.0 | 3.16 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.0087519 | 0.0087519 | 0.0087519 | 0.0 | 0.60 Other | | 0.1823 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10837 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10837 -2222.2044 -2222.2044 0.020261269 -0.013405235 0.026034289 0.048154752 -2222.2044 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10837 -2222.2044 -2222.2044 0.020261269 -0.013405235 0.026034289 0.048154752 -2222.2044 0 10896 -2222.2044 -2222.2044 0.012529329 0.055419425 0.027278719 -0.045110156 -2222.2044 0 Loop time of 0.186796 on 1 procs for 59 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 = -2222.20439756 -2222.20439756 -2222.20439756 Force two-norm initial, final = 0.000313476 7.4282e-05 Force max component initial, final = 0.000116595 5.25777e-05 Final line search alpha, max atom move = 1 5.25777e-05 Iterations, force evaluations = 59 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15152 | 0.15152 | 0.15152 | 0.0 | 81.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032129 | 0.0032129 | 0.0032129 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.03 Other | | 0.032 | | | 17.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10896 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10896 -2222.2044 -2222.2044 0.031029569 0.043218718 0.051493928 -0.0016239389 -2222.2044 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10896 -2222.2044 -2222.2044 0.031029569 0.043218718 0.051493928 -0.0016239389 -2222.2044 0 10900 -2222.2044 -2222.2044 -0.0017169103 -0.071950745 0.068224058 -0.0014240442 -2222.2044 0 11000 -2222.2044 -2222.2044 -0.0020014245 -0.0015261699 0.0013630415 -0.005841145 -2222.2044 0 11077 -2222.2044 -2222.2044 -0.00019173193 -0.00024086665 -0.00019188764 -0.00014244149 -2222.2044 0 Loop time of 0.592833 on 1 procs for 181 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 = -2222.20439746 -2222.20439746 -2222.20439746 Force two-norm initial, final = 0.000315463 4.17961e-07 Force max component initial, final = 0.00011594 2.28516e-07 Final line search alpha, max atom move = 1 2.28516e-07 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51053 | 0.51053 | 0.51053 | 0.0 | 86.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010066 | 0.010066 | 0.010066 | 0.0 | 1.70 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.04 Other | | 0.07197 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11077 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11077 -2222.2044 -2222.2044 0.016547393 -0.011236594 0.022204045 0.038674728 -2222.2044 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11077 -2222.2044 -2222.2044 0.016547393 -0.011236594 0.022204045 0.038674728 -2222.2044 0 11100 -2222.2044 -2222.2044 -0.0036456954 -0.085440834 -0.0031678052 0.077671553 -2222.2044 0 11200 -2222.2044 -2222.2044 -0.0011966503 -0.0017568818 -0.0022609855 0.00042791631 -2222.2044 0 11252 -2222.2044 -2222.2044 -8.5732395e-05 -0.0019077116 0.0015513913 9.9123076e-05 -2222.2044 0 Loop time of 0.517197 on 1 procs for 175 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 = -2222.20439769 -2222.20439769 -2222.20439769 Force two-norm initial, final = 0.000311778 2.34893e-06 Force max component initial, final = 0.000115627 1.80989e-06 Final line search alpha, max atom move = 1 1.80989e-06 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40393 | 0.40393 | 0.40393 | 0.0 | 78.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089846 | 0.0089846 | 0.0089846 | 0.0 | 1.74 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.04 Other | | 0.1041 | | | 20.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11252 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11252 -2222.2044 -2222.2044 -0.0082339436 0.0034385811 -0.0094177176 -0.018722694 -2222.2044 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11252 -2222.2044 -2222.2044 -0.0082339436 0.0034385811 -0.0094177176 -0.018722694 -2222.2044 0 11300 -2222.2044 -2222.2044 0.0010684385 0.00056079662 0.00034378888 0.0023007301 -2222.2044 0 11341 -2222.2044 -2222.2044 -0.00086695447 -0.00069305466 -0.0011492322 -0.00075857652 -2222.2044 0 Loop time of 0.16638 on 1 procs for 89 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 = -2222.20439754 -2222.20439754 -2222.20439754 Force two-norm initial, final = 0.000155626 1.99396e-06 Force max component initial, final = 5.77361e-05 1.0903e-06 Final line search alpha, max atom move = 1 1.0903e-06 Iterations, force evaluations = 89 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15009 | 0.15009 | 0.15009 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042069 | 0.0042069 | 0.0042069 | 0.0 | 2.53 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.06 Other | | 0.01197 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11341 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11341 -2222.2044 -2222.2044 -0.0094554107 0.0049544582 -0.01257312 -0.02074757 -2222.2044 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11341 -2222.2044 -2222.2044 -0.0094554107 0.0049544582 -0.01257312 -0.02074757 -2222.2044 0 11400 -2222.2044 -2222.2044 -0.0065935852 -0.0065151471 -0.0046804647 -0.0085851438 -2222.2044 0 11500 -2222.2044 -2222.2044 -0.00016926146 -7.5827799e-05 -0.00025540725 -0.00017654934 -2222.2044 0 11600 -2222.2044 -2222.2044 -5.5981399e-08 -1.9609997e-08 7.9148657e-08 -2.2748286e-07 -2222.2044 0 11631 -2222.2044 -2222.2044 -3.502599e-07 -1.5670655e-07 -2.3779878e-07 -6.5627436e-07 -2222.2044 0 Loop time of 0.422379 on 1 procs for 290 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 = -2222.20439746 -2222.20439746 -2222.20439746 Force two-norm initial, final = 0.000156326 6.79999e-10 Force max component initial, final = 5.80729e-05 6.22623e-10 Final line search alpha, max atom move = 1 6.22623e-10 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36517 | 0.36517 | 0.36517 | 0.0 | 86.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014562 | 0.014562 | 0.014562 | 0.0 | 3.45 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.07 Other | | 0.04229 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11631 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11631 -2222.2044 -2222.2044 -0.0090290579 0.0059485793 -0.011878914 -0.021156839 -2222.2044 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11631 -2222.2044 -2222.2044 -0.0090290579 0.0059485793 -0.011878914 -0.021156839 -2222.2044 0 11700 -2222.2044 -2222.2044 -0.010946084 -0.010273704 -0.0023988337 -0.020165714 -2222.2044 0 11800 -2222.2044 -2222.2044 -1.4955776e-06 -4.6342099e-06 4.7495813e-06 -4.6021042e-06 -2222.2044 0 11866 -2222.2044 -2222.2044 -9.5073898e-07 -1.0878327e-06 -6.0385972e-07 -1.1605245e-06 -2222.2044 0 Loop time of 0.366104 on 1 procs for 235 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.20439747 -2222.20439747 -2222.20439747 Force two-norm initial, final = 0.000156191 1.81681e-09 Force max component initial, final = 5.79879e-05 1.10102e-09 Final line search alpha, max atom move = 1 1.10102e-09 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3156 | 0.3156 | 0.3156 | 0.0 | 86.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012594 | 0.012594 | 0.012594 | 0.0 | 3.44 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.07 Other | | 0.0376 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11866 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11866 -2222.2044 -2222.2044 0.0045687414 -0.0030133475 0.0059959485 0.010723623 -2222.2044 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11866 -2222.2044 -2222.2044 0.0045687414 -0.0030133475 0.0059959485 0.010723623 -2222.2044 0 11900 -2222.2044 -2222.2044 0.002691189 0.029502534 -0.022639637 0.0012106703 -2222.2044 0 11980 -2222.2044 -2222.2044 7.4820272e-06 4.1276499e-05 1.2375221e-05 -3.1205638e-05 -2222.2044 0 Loop time of 0.259488 on 1 procs for 114 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 = -2222.20439746 -2222.20439746 -2222.20439746 Force two-norm initial, final = 7.81215e-05 7.74232e-08 Force max component initial, final = 2.90096e-05 3.916e-08 Final line search alpha, max atom move = 1 3.916e-08 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21534 | 0.21534 | 0.21534 | 0.0 | 82.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052867 | 0.0052867 | 0.0052867 | 0.0 | 2.04 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.05 Other | | 0.03871 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11980 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11980 -2222.2044 -2222.2044 0.0044671116 -0.0028956789 0.005895232 0.010401782 -2222.2044 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11980 -2222.2044 -2222.2044 0.0044671116 -0.0028956789 0.005895232 0.010401782 -2222.2044 0 12000 -2222.2044 -2222.2044 0.0037439959 -0.013243648 0.026344861 -0.0018692254 -2222.2044 0 12009 -2222.2044 -2222.2044 -0.0045458584 -0.0031662305 -0.0050742261 -0.0053971185 -2222.2044 0 Loop time of 0.111411 on 1 procs for 29 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 = -2222.20439746 -2222.20439746 -2222.20439746 Force two-norm initial, final = 7.80405e-05 9.06067e-06 Force max component initial, final = 2.89755e-05 5.12037e-06 Final line search alpha, max atom move = 1 5.12037e-06 Iterations, force evaluations = 29 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069496 | 0.069496 | 0.069496 | 0.0 | 62.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022195 | 0.022195 | 0.022195 | 0.0 | 19.92 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.03 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.03 Other | | 0.01966 | | | 17.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12009 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12009 -2222.2044 -2222.2044 -0.0067618456 -0.0017072208 -0.0080013585 -0.010576957 -2222.2044 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12009 -2222.2044 -2222.2044 -0.0067618456 -0.0017072208 -0.0080013585 -0.010576957 -2222.2044 0 12100 -2222.2044 -2222.2044 3.3862794e-06 -1.3058897e-05 2.3417299e-05 -1.9956374e-07 -2222.2044 0 12117 -2222.2044 -2222.2044 -2.5292434e-06 1.1298032e-06 -2.6327136e-06 -6.0848199e-06 -2222.2044 0 Loop time of 0.173939 on 1 procs for 108 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 = -2222.20439746 -2222.20439746 -2222.20439746 Force two-norm initial, final = 4.12804e-05 9.04894e-09 Force max component initial, final = 1.46327e-05 5.77281e-09 Final line search alpha, max atom move = 1 5.77281e-09 Iterations, force evaluations = 108 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15219 | 0.15219 | 0.15219 | 0.0 | 87.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056052 | 0.0056052 | 0.0056052 | 0.0 | 3.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.06 Other | | 0.01602 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12117 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12117 -2222.2044 -2222.2044 -0.002246025 0.0014789604 -0.0029581813 -0.0052588541 -2222.2044 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12117 -2222.2044 -2222.2044 -0.002246025 0.0014789604 -0.0029581813 -0.0052588541 -2222.2044 0 12200 -2222.2044 -2222.2044 3.7284991e-05 -6.2168988e-05 1.1963227e-05 0.00016206074 -2222.2044 0 12300 -2222.2044 -2222.2044 3.5189412e-07 1.5374805e-07 1.3369118e-08 8.8856519e-07 -2222.2044 0 12312 -2222.2044 -2222.2044 -2.9852283e-08 1.4482328e-07 2.6448398e-07 -4.9886412e-07 -2222.2044 0 Loop time of 0.290028 on 1 procs for 195 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.20439746 -2222.20439746 -2222.20439746 Force two-norm initial, final = 3.90432e-05 6.09463e-10 Force max component initial, final = 1.44936e-05 4.73284e-10 Final line search alpha, max atom move = 1 4.73284e-10 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24974 | 0.24974 | 0.24974 | 0.0 | 86.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010358 | 0.010358 | 0.010358 | 0.0 | 3.57 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.07 Other | | 0.02967 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59844 ave 59844 max 59844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59844 Ave neighs/atom = 515.897 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:35 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.74071 3.74071 3.74071 Created orthogonal box = (0 0 0) to (4.58141 2.64508 125.262) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.10855 5.29016 6.47909 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.693 ghost atom cutoff = 11.693 binsize = 5.84649, bins = 1 1 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2184.1724 -2184.1724 207398.65 -16369.099 -16369.099 654934.16 -2184.1724 0 100 -2217.8294 -2217.8294 172.50945 -2308.7881 190.27104 2636.0454 -2217.8294 0 200 -2218.0938 -2218.0938 -153.52541 1267.6114 -941.92122 -786.26646 -2218.0938 0 300 -2218.1242 -2218.1242 -1081.4985 -700.45133 -61.408747 -2482.6354 -2218.1242 0 400 -2218.1354 -2218.1354 -135.58278 -168.88089 -158.92222 -78.945232 -2218.1354 0 500 -2218.1384 -2218.1384 6.6248361 -16.605432 17.411628 19.068313 -2218.1384 0 600 -2219.2061 -2219.2061 -20504.926 -5456.406 -38033.891 -18024.482 -2219.2061 0 700 -2224.6953 -2224.6953 -14163.477 -12106.404 -25424.468 -4959.5577 -2224.6953 0 800 -2225.2856 -2225.2856 -668.5239 -832.41533 1149.1281 -2322.2845 -2225.2856 0 900 -2225.5838 -2225.5838 -4396.9363 -6653.0198 -936.40105 -5601.388 -2225.5838 0 1000 -2225.9471 -2225.9471 279.85447 -749.47967 1039.035 550.0081 -2225.9471 0 1100 -2226.0222 -2226.0222 -88.063158 -187.89848 -1746.1171 1669.8261 -2226.0222 0 1200 -2226.1166 -2226.1166 -665.42005 -2229.1832 1556.2912 -1323.3682 -2226.1166 0 1300 -2226.1552 -2226.1552 134.54787 89.648133 -31.968175 345.96366 -2226.1552 0 1400 -2226.1565 -2226.1565 -230.76751 -50.653093 -32.994744 -608.65469 -2226.1565 0 1500 -2226.1569 -2226.1569 85.438617 -45.997581 150.85544 151.45799 -2226.1569 0 1600 -2226.1569 -2226.1569 -32.784939 -38.257208 76.143546 -136.24115 -2226.1569 0 1700 -2226.1569 -2226.1569 -85.314542 -85.029379 -160.18891 -10.725332 -2226.1569 0 1800 -2226.157 -2226.157 -2.8553625 -9.8999002 10.819155 -9.4853428 -2226.157 0 1900 -2226.157 -2226.157 -0.15205253 1.6192597 1.2163099 -3.2917272 -2226.157 0 2000 -2226.157 -2226.157 -1.1821728 -0.80950642 -1.1928368 -1.5441751 -2226.157 0 2100 -2226.157 -2226.157 -3.2224828 -4.4628755 -5.0091571 -0.19541574 -2226.157 0 2200 -2226.157 -2226.157 -0.16796617 -0.17392716 -0.13068133 -0.19929002 -2226.157 0 2300 -2226.157 -2226.157 -0.079361165 0.085120172 0.19411429 -0.51731796 -2226.157 0 2391 -2226.157 -2226.157 0.058594667 -0.08420433 0.49057448 -0.23058615 -2226.157 0 Loop time of 7.38023 on 1 procs for 2391 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 = -2184.17239604 -2226.15695406 -2226.15695406 Force two-norm initial, final = 684.047 0.000536963 Force max component initial, final = 620.506 0.00046589 Final line search alpha, max atom move = 1 0.00046589 Iterations, force evaluations = 2391 4778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5113 | 4.5113 | 4.5113 | 0.0 | 61.13 Neigh | 2.1155 | 2.1155 | 2.1155 | 0.0 | 28.66 Comm | 0.23068 | 0.23068 | 0.23068 | 0.0 | 3.13 Output | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5222 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7904 ave 7904 max 7904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60322 ave 60322 max 60322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60322 Ave neighs/atom = 520.017 Neighbor list builds = 1292 Dangerous builds = 776 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2391 -2225.803 -2225.803 2383.9588 -55952.911 57503.51 5601.277 -2225.803 0 2400 -2226.0303 -2226.0303 1541.9031 1651.7372 1894.0518 1079.9204 -2226.0303 0 2500 -2226.0785 -2226.0785 -887.89805 -1848.9252 -1276.4955 461.7266 -2226.0785 0 2600 -2226.0837 -2226.0837 38.003961 -346.11711 -14.957527 475.08652 -2226.0837 0 2700 -2226.0849 -2226.0849 41.859571 142.94301 0.915881 -18.280175 -2226.0849 0 2800 -2226.0856 -2226.0856 67.086961 104.17471 -327.88696 424.97313 -2226.0856 0 2900 -2226.0871 -2226.0871 79.638756 83.860512 95.069607 59.98615 -2226.0871 0 3000 -2226.0872 -2226.0872 34.443948 41.394562 28.178843 33.75844 -2226.0872 0 3100 -2226.0873 -2226.0873 -15.087799 0.19695343 -37.034123 -8.4262277 -2226.0873 0 3200 -2226.0874 -2226.0874 0.14420552 72.63795 -44.266571 -27.938763 -2226.0874 0 3300 -2226.0874 -2226.0874 11.188878 36.934501 11.069156 -14.437023 -2226.0874 0 3400 -2226.0874 -2226.0874 -10.436648 -5.4671858 -12.217045 -13.625712 -2226.0874 0 3500 -2226.0874 -2226.0874 0.13953892 0.43049254 0.45992203 -0.47179781 -2226.0874 0 3600 -2226.0874 -2226.0874 0.44590742 0.37760216 -0.072482847 1.0326029 -2226.0874 0 3700 -2226.0874 -2226.0874 -1.4305319 -0.50675436 -3.9731846 0.18834322 -2226.0874 0 3800 -2226.0874 -2226.0874 -0.82115036 -0.33113952 -1.5406477 -0.59166389 -2226.0874 0 3892 -2226.0874 -2226.0874 0.3901053 0.25686063 0.56763386 0.34582141 -2226.0874 0 Loop time of 4.85153 on 1 procs for 1501 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 = -2225.80299651 -2226.08738601 -2226.08738601 Force two-norm initial, final = 76.2802 0.000682833 Force max component initial, final = 54.4882 0.000536594 Final line search alpha, max atom move = 1 0.000536594 Iterations, force evaluations = 1501 3002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2088 | 3.2088 | 3.2088 | 0.0 | 66.14 Neigh | 1.0027 | 1.0027 | 1.0027 | 0.0 | 20.67 Comm | 0.1902 | 0.1902 | 0.1902 | 0.0 | 3.92 Output | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4494 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 589 Dangerous builds = 334 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3892 -2226.1361 -2226.1361 327.88118 683.83786 196.2146 103.59108 -2226.1361 0 3900 -2226.1361 -2226.1361 -4.9568762 -4.7681054 -3.4891397 -6.6133834 -2226.1361 0 4000 -2226.1361 -2226.1361 -1.9688425 -1.1172084 -1.9485873 -2.8407318 -2226.1361 0 4100 -2226.1361 -2226.1361 0.44858673 -0.12881498 0.91432744 0.56024774 -2226.1361 0 4133 -2226.1361 -2226.1361 -0.95067669 -0.46039778 -1.2210185 -1.1706139 -2226.1361 0 Loop time of 0.760084 on 1 procs for 241 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.13610756 -2226.136115 -2226.136115 Force two-norm initial, final = 0.681464 0.00185263 Force max component initial, final = 0.648009 0.00115707 Final line search alpha, max atom move = 1 0.00115707 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64677 | 0.64677 | 0.64677 | 0.0 | 85.09 Neigh | 0.0096025 | 0.0096025 | 0.0096025 | 0.0 | 1.26 Comm | 0.013192 | 0.013192 | 0.013192 | 0.0 | 1.74 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.04 Other | | 0.09018 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 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 : 4133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4133 -2221.0593 -2221.0593 26853.718 -32013.426 42587.456 69987.124 -2221.0593 0 4200 -2222.2111 -2222.2111 -62.280712 -714.30033 -445.7991 973.25729 -2222.2111 0 4300 -2222.2285 -2222.2285 -112.5626 152.60463 -357.33065 -132.96177 -2222.2285 0 4400 -2222.2288 -2222.2288 18.245035 19.444298 14.806854 20.483955 -2222.2288 0 4500 -2222.2288 -2222.2288 -2.1430761 -6.5935314 8.1720634 -8.0077602 -2222.2288 0 4600 -2222.2288 -2222.2288 -4.7066982 -4.8222233 -6.6962932 -2.6015782 -2222.2288 0 4700 -2222.2288 -2222.2288 1.086949 2.4550961 -1.0755395 1.8812903 -2222.2288 0 4800 -2222.2288 -2222.2288 0.041725404 -0.12932567 0.15789781 0.09660407 -2222.2288 0 4900 -2222.2288 -2222.2288 0.00028515529 -9.5523399e-05 0.00045388508 0.0004971042 -2222.2288 0 4953 -2222.2288 -2222.2288 0.00025042623 3.6301158e-06 5.5236944e-05 0.00069241163 -2222.2288 0 Loop time of 3.00774 on 1 procs for 820 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 = -2221.05930864 -2222.22875697 -2222.22875697 Force two-norm initial, final = 86.0886 6.63101e-07 Force max component initial, final = 66.3214 6.55975e-07 Final line search alpha, max atom move = 1 6.55975e-07 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1911 | 2.1911 | 2.1911 | 0.0 | 72.85 Neigh | 0.56923 | 0.56923 | 0.56923 | 0.0 | 18.93 Comm | 0.073802 | 0.073802 | 0.073802 | 0.0 | 2.45 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.03 Other | | 0.1725 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59783 ave 59783 max 59783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59783 Ave neighs/atom = 515.371 Neighbor list builds = 231 Dangerous builds = 126 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4953 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4953 -2222.2271 -2222.2271 28.110407 29.350601 18.988692 35.991928 -2222.2271 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4953 -2222.2271 -2222.2271 28.110407 29.350601 18.988692 35.991928 -2222.2271 0 5000 -2222.2271 -2222.2271 -2.8628821 -5.7037079 -1.4417828 -1.4431555 -2222.2271 0 5100 -2222.2271 -2222.2271 -0.81771101 -0.78154919 -2.4876706 0.81608679 -2222.2271 0 5200 -2222.2271 -2222.2271 0.98050389 1.7887928 0.29527852 0.85744037 -2222.2271 0 5300 -2222.2271 -2222.2271 -0.42540922 0.19998248 -0.45008836 -1.0261218 -2222.2271 0 5356 -2222.2271 -2222.2271 0.047881783 0.060819941 0.031046764 0.051778644 -2222.2271 0 Loop time of 1.28104 on 1 procs for 403 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 = -2222.22710815 -2222.22710958 -2222.22710958 Force two-norm initial, final = 0.0518949 8.1562e-05 Force max component initial, final = 0.0341466 5.77017e-05 Final line search alpha, max atom move = 1 5.77017e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0663 | 1.0663 | 1.0663 | 0.0 | 83.24 Neigh | 0.025005 | 0.025005 | 0.025005 | 0.0 | 1.95 Comm | 0.034383 | 0.034383 | 0.034383 | 0.0 | 2.68 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.04 Other | | 0.1547 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5356 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5356 -2222.2268 -2222.2268 39.912368 1.1861641 21.119769 97.431172 -2222.2268 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: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5356 -2222.2268 -2222.2268 39.912368 1.1861641 21.119769 97.431172 -2222.2268 0 5400 -2222.2268 -2222.2268 3.7520347 0.36139924 5.8854004 5.0093045 -2222.2268 0 5500 -2222.2268 -2222.2268 -3.534566 -7.8584369 -3.4283252 0.683064 -2222.2268 0 5600 -2222.2268 -2222.2268 0.21018995 0.060838208 0.23903697 0.33069469 -2222.2268 0 5700 -2222.2268 -2222.2268 0.024815374 0.02405069 -0.002275111 0.052670544 -2222.2268 0 5746 -2222.2268 -2222.2268 0.0076816173 0.0079667151 0.016692801 -0.0016146641 -2222.2268 0 Loop time of 1.29638 on 1 procs for 390 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 = -2222.22678813 -2222.22679185 -2222.22679185 Force two-norm initial, final = 0.0968963 3.63183e-05 Force max component initial, final = 0.092436 1.5837e-05 Final line search alpha, max atom move = 1 1.5837e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0045 | 1.0045 | 1.0045 | 0.0 | 77.49 Neigh | 0.089934 | 0.089934 | 0.089934 | 0.0 | 6.94 Comm | 0.071078 | 0.071078 | 0.071078 | 0.0 | 5.48 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.03 Other | | 0.1303 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5746 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5746 -2222.2278 -2222.2278 -5.3180577 3.6280854 -5.477254 -14.105004 -2222.2278 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: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5746 -2222.2278 -2222.2278 -5.3180577 3.6280854 -5.477254 -14.105004 -2222.2278 0 5800 -2222.2278 -2222.2278 0.82032542 0.92151043 1.7586385 -0.21917262 -2222.2278 0 5900 -2222.2278 -2222.2278 -0.80323971 0.0098564265 -1.9771919 -0.44238368 -2222.2278 0 6000 -2222.2278 -2222.2278 -0.15838387 0.79630361 -0.39650146 -0.87495378 -2222.2278 0 6100 -2222.2278 -2222.2278 0.75462721 -0.15982582 -0.090466434 2.5141739 -2222.2278 0 6200 -2222.2278 -2222.2278 0.33176401 0.5145909 0.48914746 -0.0084463362 -2222.2278 0 6300 -2222.2278 -2222.2278 0.010846526 -0.017124664 0.023828567 0.025835676 -2222.2278 0 6309 -2222.2278 -2222.2278 -0.01424758 -0.017712406 -0.00046121749 -0.024569116 -2222.2278 0 Loop time of 1.90769 on 1 procs for 563 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.22780159 -2222.22780368 -2222.22780368 Force two-norm initial, final = 0.0249781 4.29489e-05 Force max component initial, final = 0.0133819 2.33095e-05 Final line search alpha, max atom move = 1 2.33095e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5668 | 1.5668 | 1.5668 | 0.0 | 82.13 Neigh | 0.050444 | 0.050444 | 0.050444 | 0.0 | 2.64 Comm | 0.050461 | 0.050461 | 0.050461 | 0.0 | 2.65 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.04 Other | | 0.2392 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6309 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6309 -2222.2271 -2222.2271 -15.419647 -3.6960767 -5.8716965 -36.691169 -2222.2271 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: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6309 -2222.2271 -2222.2271 -15.419647 -3.6960767 -5.8716965 -36.691169 -2222.2271 0 6400 -2222.2271 -2222.2271 1.778715 5.3005305 0.16780932 -0.13219485 -2222.2271 0 6500 -2222.2271 -2222.2271 -0.48533902 -0.082142925 -0.17526996 -1.1986042 -2222.2271 0 6600 -2222.2271 -2222.2271 -0.0010238024 0.052974835 0.024873809 -0.080920051 -2222.2271 0 6700 -2222.2271 -2222.2271 -0.00024422126 -0.0044847822 -0.0036307106 0.007382829 -2222.2271 0 6800 -2222.2271 -2222.2271 -0.00018664105 1.5296563e-05 -0.00030154898 -0.00027367073 -2222.2271 0 6831 -2222.2271 -2222.2271 6.0971108e-07 -6.8636008e-06 2.9182231e-05 -2.0489497e-05 -2222.2271 0 Loop time of 1.68016 on 1 procs for 522 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.22713132 -2222.22713222 -2222.22713222 Force two-norm initial, final = 0.0375571 4.31405e-08 Force max component initial, final = 0.0348101 2.76861e-08 Final line search alpha, max atom move = 1 2.76861e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4322 | 1.4322 | 1.4322 | 0.0 | 85.24 Neigh | 0.026456 | 0.026456 | 0.026456 | 0.0 | 1.57 Comm | 0.060533 | 0.060533 | 0.060533 | 0.0 | 3.60 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.04 Other | | 0.1602 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6831 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6831 -2222.2268 -2222.2268 1.7667122 -1.1974387 1.8221573 4.675418 -2222.2268 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: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6831 -2222.2268 -2222.2268 1.7667122 -1.1974387 1.8221573 4.675418 -2222.2268 0 6900 -2222.2268 -2222.2268 -0.76778861 0.94331157 -3.1872334 -0.059444061 -2222.2268 0 7000 -2222.2268 -2222.2268 -0.24557512 -1.0856644 0.15800502 0.19093398 -2222.2268 0 7100 -2222.2268 -2222.2268 0.33496644 0.06760657 0.66240711 0.27488563 -2222.2268 0 7200 -2222.2268 -2222.2268 0.00074495552 0.051677492 0.041286505 -0.090729131 -2222.2268 0 7287 -2222.2268 -2222.2268 -0.012070734 -0.0011246168 -0.037379927 0.0022923414 -2222.2268 0 Loop time of 1.46124 on 1 procs for 456 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 = -2222.2267915 -2222.22679185 -2222.22679185 Force two-norm initial, final = 0.0110899 3.57503e-05 Force max component initial, final = 0.00443572 3.54636e-05 Final line search alpha, max atom move = 1 3.54636e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1989 | 1.1989 | 1.1989 | 0.0 | 82.05 Neigh | 0.017314 | 0.017314 | 0.017314 | 0.0 | 1.18 Comm | 0.081915 | 0.081915 | 0.081915 | 0.0 | 5.61 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.03 Other | | 0.1624 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7287 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7287 -2222.2268 -2222.2268 -0.048210513 0.034804992 -0.077358411 -0.10207812 -2222.2268 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7287 -2222.2268 -2222.2268 -0.048210513 0.034804992 -0.077358411 -0.10207812 -2222.2268 0 7300 -2222.2268 -2222.2268 1.888632 2.909509 -3.7748966 6.5312836 -2222.2268 0 7400 -2222.2268 -2222.2268 -0.020035884 0.44795131 -0.36128009 -0.14677888 -2222.2268 0 7500 -2222.2268 -2222.2268 0.018910378 0.17237644 0.0085569486 -0.12420225 -2222.2268 0 7554 -2222.2268 -2222.2268 0.005079548 0.036589489 0.00099423493 -0.02234508 -2222.2268 0 Loop time of 0.849387 on 1 procs for 267 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 = -2222.22678156 -2222.2267819 -2222.2267819 Force two-norm initial, final = 0.00985916 5.50579e-05 Force max component initial, final = 0.00353334 3.47137e-05 Final line search alpha, max atom move = 1 3.47137e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70812 | 0.70812 | 0.70812 | 0.0 | 83.37 Neigh | 0.018155 | 0.018155 | 0.018155 | 0.0 | 2.14 Comm | 0.014508 | 0.014508 | 0.014508 | 0.0 | 1.71 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.04 Other | | 0.1082 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7554 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7554 -2222.2271 -2222.2271 -39.801106 -1.1362613 -21.024774 -97.242283 -2222.2271 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7554 -2222.2271 -2222.2271 -39.801106 -1.1362613 -21.024774 -97.242283 -2222.2271 0 7600 -2222.2271 -2222.2271 -1.2039711 -2.4823949 0.14664633 -1.2761646 -2222.2271 0 7700 -2222.2271 -2222.2271 -0.40553592 3.7341418 -2.7657045 -2.1850451 -2222.2271 0 7800 -2222.2271 -2222.2271 -0.43986173 0.47624323 -1.3843492 -0.4114792 -2222.2271 0 7900 -2222.2271 -2222.2271 0.46485055 0.41474918 0.74865417 0.23114829 -2222.2271 0 8000 -2222.2271 -2222.2271 -0.10018289 0.15558548 0.46219706 -0.91833119 -2222.2271 0 8026 -2222.2271 -2222.2271 -0.78061548 -1.1150645 -0.90091181 -0.32587016 -2222.2271 0 Loop time of 1.52976 on 1 procs for 472 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.22710739 -2222.22710958 -2222.22710958 Force two-norm initial, final = 0.095185 0.00139963 Force max component initial, final = 0.092257 0.0010579 Final line search alpha, max atom move = 1 0.0010579 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2805 | 1.2805 | 1.2805 | 0.0 | 83.70 Neigh | 0.039108 | 0.039108 | 0.039108 | 0.0 | 2.56 Comm | 0.039487 | 0.039487 | 0.039487 | 0.0 | 2.58 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.04 Other | | 0.17 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8026 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8026 -2222.2269 -2222.2269 0.37352533 -1.9120296 0.29056552 2.7420401 -2222.2269 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8026 -2222.2269 -2222.2269 0.37352533 -1.9120296 0.29056552 2.7420401 -2222.2269 0 8100 -2222.2269 -2222.2269 -0.076806702 -0.15520326 0.0641663 -0.13938315 -2222.2269 0 8121 -2222.2269 -2222.2269 0.19995006 0.35340228 0.11545051 0.1309974 -2222.2269 0 Loop time of 0.270581 on 1 procs for 95 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 = -2222.22690454 -2222.22690462 -2222.22690462 Force two-norm initial, final = 0.00591987 0.000589855 Force max component initial, final = 0.00260146 0.000335284 Final line search alpha, max atom move = 1 0.000335284 Iterations, force evaluations = 95 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23878 | 0.23878 | 0.23878 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048041 | 0.0048041 | 0.0048041 | 0.0 | 1.78 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.01 Modify | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.04 Other | | 0.02687 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8121 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8121 -2222.2268 -2222.2268 0.90334867 -0.13518481 0.8413457 2.0038851 -2222.2268 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: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8121 -2222.2268 -2222.2268 0.90334867 -0.13518481 0.8413457 2.0038851 -2222.2268 0 8180 -2222.2268 -2222.2268 0.37934805 -0.028127997 0.46679167 0.69938048 -2222.2268 0 Loop time of 0.187619 on 1 procs for 59 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.22678219 -2222.22678227 -2222.22678227 Force two-norm initial, final = 0.00552386 0.000842194 Force max component initial, final = 0.00201612 0.000663524 Final line search alpha, max atom move = 1 0.000663524 Iterations, force evaluations = 59 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14587 | 0.14587 | 0.14587 | 0.0 | 77.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033929 | 0.0033929 | 0.0033929 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.04 Other | | 0.03829 | | | 20.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7930 ave 7930 max 7930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8180 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8180 -2222.2267 -2222.2267 38.585133 2.2522691 19.841373 93.661758 -2222.2267 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: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8180 -2222.2267 -2222.2267 38.585133 2.2522691 19.841373 93.661758 -2222.2267 0 8200 -2222.2267 -2222.2267 14.090751 27.017378 23.063436 -7.8085623 -2222.2267 0 8300 -2222.2267 -2222.2267 1.1962918 1.5642656 1.3512675 0.67334226 -2222.2267 0 8400 -2222.2267 -2222.2267 -0.47420925 -0.51321074 -0.044780327 -0.8646367 -2222.2267 0 8478 -2222.2267 -2222.2267 -0.68486634 -0.99239331 -0.18141713 -0.88078859 -2222.2267 0 Loop time of 1.0224 on 1 procs for 298 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.22674384 -2222.22674557 -2222.22674557 Force two-norm initial, final = 0.0912756 0.00133981 Force max component initial, final = 0.0888598 0.000941517 Final line search alpha, max atom move = 1 0.000941517 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83197 | 0.83197 | 0.83197 | 0.0 | 81.37 Neigh | 0.047528 | 0.047528 | 0.047528 | 0.0 | 4.65 Comm | 0.046951 | 0.046951 | 0.046951 | 0.0 | 4.59 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.03 Other | | 0.09554 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8478 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8478 -2222.2268 -2222.2268 -0.89088071 -0.85718708 -0.39266898 -1.4227861 -2222.2268 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: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8478 -2222.2268 -2222.2268 -0.89088071 -0.85718708 -0.39266898 -1.4227861 -2222.2268 0 8500 -2222.2268 -2222.2268 0.016127212 0.065466582 0.014613609 -0.031698554 -2222.2268 0 8600 -2222.2268 -2222.2268 0.8106384 1.0908297 0.6990736 0.64201195 -2222.2268 0 8659 -2222.2268 -2222.2268 0.030646731 0.12521752 -0.043341716 0.010064391 -2222.2268 0 Loop time of 0.563117 on 1 procs for 181 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 = -2222.22679176 -2222.22679185 -2222.22679185 Force two-norm initial, final = 0.00512863 0.000180334 Force max component initial, final = 0.00177164 0.000118798 Final line search alpha, max atom move = 1 0.000118798 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46304 | 0.46304 | 0.46304 | 0.0 | 82.23 Neigh | 0.0022962 | 0.0022962 | 0.0022962 | 0.0 | 0.41 Comm | 0.025264 | 0.025264 | 0.025264 | 0.0 | 4.49 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.04 Other | | 0.07226 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8659 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8659 -2222.2268 -2222.2268 0.19032299 0.018814172 0.12086819 0.4312866 -2222.2268 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: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8659 -2222.2268 -2222.2268 0.19032299 0.018814172 0.12086819 0.4312866 -2222.2268 0 8700 -2222.2268 -2222.2268 0.64267676 0.84588273 -0.2554321 1.3375796 -2222.2268 0 8800 -2222.2268 -2222.2268 0.29388563 0.39887539 0.38809244 0.094689051 -2222.2268 0 8900 -2222.2268 -2222.2268 -0.087652998 -0.2394148 0.0059335543 -0.02947775 -2222.2268 0 9000 -2222.2268 -2222.2268 -0.012667213 0.030641513 -0.0261044 -0.042538751 -2222.2268 0 9100 -2222.2268 -2222.2268 0.004782529 0.002894869 0.0060711118 0.0053816062 -2222.2268 0 9154 -2222.2268 -2222.2268 0.0019562034 0.00067056208 0.0026873622 0.0025106859 -2222.2268 0 Loop time of 1.53345 on 1 procs for 495 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 = -2222.22675836 -2222.22675838 -2222.22675838 Force two-norm initial, final = 0.00251571 5.07074e-06 Force max component initial, final = 0.000919628 2.54959e-06 Final line search alpha, max atom move = 1 2.54959e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3278 | 1.3278 | 1.3278 | 0.0 | 86.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026899 | 0.026899 | 0.026899 | 0.0 | 1.75 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.04 Other | | 0.1781 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9154 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9154 -2222.2267 -2222.2267 0.048946286 -0.028642917 0.050507768 0.12497401 -2222.2267 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: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9154 -2222.2267 -2222.2267 0.048946286 -0.028642917 0.050507768 0.12497401 -2222.2267 0 9200 -2222.2267 -2222.2267 -0.20789762 -0.15101362 -0.10325838 -0.36942085 -2222.2267 0 9300 -2222.2267 -2222.2267 0.3683865 0.11653853 0.56646075 0.42216021 -2222.2267 0 9400 -2222.2267 -2222.2267 -0.001159136 -0.0005795426 -0.00036559128 -0.0025322742 -2222.2267 0 9495 -2222.2267 -2222.2267 -2.7889324e-07 -2.1539719e-07 -3.2075722e-07 -3.005253e-07 -2222.2267 0 Loop time of 1.07354 on 1 procs for 341 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.22674555 -2222.22674557 -2222.22674557 Force two-norm initial, final = 0.00246661 5.73192e-10 Force max component initial, final = 0.000885675 3.04313e-10 Final line search alpha, max atom move = 1 3.04313e-10 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86685 | 0.86685 | 0.86685 | 0.0 | 80.75 Neigh | 0.0018888 | 0.0018888 | 0.0018888 | 0.0 | 0.18 Comm | 0.034243 | 0.034243 | 0.034243 | 0.0 | 3.19 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.04 Other | | 0.1701 | | | 15.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9495 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9495 -2222.2268 -2222.2268 -0.065687427 0.047768988 -0.068558529 -0.17627274 -2222.2268 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: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9495 -2222.2268 -2222.2268 -0.065687427 0.047768988 -0.068558529 -0.17627274 -2222.2268 0 9500 -2222.2268 -2222.2268 -0.25850727 0.7612849 -1.2226325 -0.31417424 -2222.2268 0 9600 -2222.2268 -2222.2268 -0.0039346262 0.010483223 -0.014438573 -0.0078485294 -2222.2268 0 9619 -2222.2268 -2222.2268 0.038821009 0.063404237 0.18360127 -0.13054248 -2222.2268 0 Loop time of 0.394685 on 1 procs for 124 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 = -2222.22675339 -2222.22675341 -2222.22675341 Force two-norm initial, final = 0.00247222 0.000224409 Force max component initial, final = 0.000899301 0.000174189 Final line search alpha, max atom move = 1 0.000174189 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35447 | 0.35447 | 0.35447 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006737 | 0.006737 | 0.006737 | 0.0 | 1.71 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.04 Other | | 0.03327 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9619 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9619 -2222.2267 -2222.2267 0.085826803 0.029823553 0.23252032 -0.0048634622 -2222.2267 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: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9619 -2222.2267 -2222.2267 0.085826803 0.029823553 0.23252032 -0.0048634622 -2222.2267 0 9700 -2222.2267 -2222.2267 0.02964717 -0.0094494255 0.054469076 0.043921859 -2222.2267 0 9800 -2222.2267 -2222.2267 -0.0067315938 0.0024113088 -0.015636436 -0.006969654 -2222.2267 0 9900 -2222.2267 -2222.2267 0.0008723568 -0.00041864272 0.0018208082 0.0012149049 -2222.2267 0 10000 -2222.2267 -2222.2267 2.0766261e-06 0.00010084102 5.699342e-05 -0.00015160456 -2222.2267 0 10084 -2222.2267 -2222.2267 -4.345585e-08 1.8692362e-08 7.9255429e-09 -1.5698546e-07 -2222.2267 0 Loop time of 1.50991 on 1 procs for 465 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 = -2222.2267469 -2222.22674691 -2222.22674691 Force two-norm initial, final = 0.00124094 3.22323e-10 Force max component initial, final = 0.00044889 1.48937e-10 Final line search alpha, max atom move = 1 1.48937e-10 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.323 | 1.323 | 1.323 | 0.0 | 87.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054276 | 0.054276 | 0.054276 | 0.0 | 3.59 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.04 Other | | 0.132 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 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) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10084 -2222.2267 -2222.2267 0.018837134 -0.014310513 0.019825202 0.050996712 -2222.2267 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: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using '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) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10084 -2222.2267 -2222.2267 0.018837134 -0.014310513 0.019825202 0.050996712 -2222.2267 0 10100 -2222.2267 -2222.2267 0.0078026678 0.0047686462 -0.0041891389 0.022828496 -2222.2267 0 10179 -2222.2267 -2222.2267 0.014249691 0.026578743 0.0095989594 0.0065713693 -2222.2267 0 Loop time of 0.324297 on 1 procs for 95 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 = -2222.22674556 -2222.22674557 -2222.22674557 Force two-norm initial, final = 0.00123358 2.80896e-05 Force max component initial, final = 0.000445719 2.52161e-05 Final line search alpha, max atom move = 1 2.52161e-05 Iterations, force evaluations = 95 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28445 | 0.28445 | 0.28445 | 0.0 | 87.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021851 | 0.021851 | 0.021851 | 0.0 | 6.74 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.04 Other | | 0.01785 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10179 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10179 -2222.2267 -2222.2267 0.0049171772 0.031539173 0.00032905255 -0.017116695 -2222.2267 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: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10179 -2222.2267 -2222.2267 0.0049171772 0.031539173 0.00032905255 -0.017116695 -2222.2267 0 10200 -2222.2267 -2222.2267 -0.060283524 -0.13790279 -0.046397477 0.003449698 -2222.2267 0 10300 -2222.2267 -2222.2267 -0.034697515 -0.0060486686 -0.048599927 -0.049443951 -2222.2267 0 10400 -2222.2267 -2222.2267 -0.0021361334 -0.0048478943 -0.00080770221 -0.00075280377 -2222.2267 0 10485 -2222.2267 -2222.2267 0.00088716516 -0.0034390523 0.0037829067 0.0023176411 -2222.2267 0 Loop time of 0.997298 on 1 procs for 306 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 = -2222.22674939 -2222.22674939 -2222.22674939 Force two-norm initial, final = 0.00123292 5.49889e-06 Force max component initial, final = 0.0004393 3.58897e-06 Final line search alpha, max atom move = 1 3.58897e-06 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87159 | 0.87159 | 0.87159 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029742 | 0.029742 | 0.029742 | 0.0 | 2.98 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.04 Other | | 0.09553 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10485 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10485 -2222.2267 -2222.2267 0.0090940445 -0.0083433376 0.012077922 0.02354755 -2222.2267 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: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10485 -2222.2267 -2222.2267 0.0090940445 -0.0083433376 0.012077922 0.02354755 -2222.2267 0 10500 -2222.2267 -2222.2267 -0.095755648 -0.17047866 0.30273075 -0.41951904 -2222.2267 0 10600 -2222.2267 -2222.2267 0.0087933527 0.016619567 0.00064121024 0.0091192806 -2222.2267 0 10700 -2222.2267 -2222.2267 -0.00010794468 1.6517581e-05 -0.00048036422 0.00014001258 -2222.2267 0 10770 -2222.2267 -2222.2267 2.6154513e-06 2.6403185e-06 9.1860116e-06 -3.9799763e-06 -2222.2267 0 Loop time of 0.911509 on 1 procs for 285 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.22674684 -2222.22674684 -2222.22674684 Force two-norm initial, final = 0.000617233 1.26311e-08 Force max component initial, final = 0.000220824 8.71507e-09 Final line search alpha, max atom move = 1 8.71507e-09 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83088 | 0.83088 | 0.83088 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031986 | 0.031986 | 0.031986 | 0.0 | 3.51 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.04 Other | | 0.04821 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10770 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10770 -2222.2267 -2222.2267 0.0011671188 -8.3942883e-05 0.0010304839 0.0025548154 -2222.2267 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: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10770 -2222.2267 -2222.2267 0.0011671188 -8.3942883e-05 0.0010304839 0.0025548154 -2222.2267 0 10800 -2222.2267 -2222.2267 0.012694843 -0.014882849 0.018531506 0.034435873 -2222.2267 0 10833 -2222.2267 -2222.2267 -0.0056562319 -0.0027493251 0.0091079451 -0.023327316 -2222.2267 0 Loop time of 0.230587 on 1 procs for 63 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 = -2222.22674557 -2222.22674557 -2222.22674557 Force two-norm initial, final = 0.00061613 3.9477e-05 Force max component initial, final = 0.000219887 2.21314e-05 Final line search alpha, max atom move = 1 2.21314e-05 Iterations, force evaluations = 63 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1979 | 0.1979 | 0.1979 | 0.0 | 85.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038974 | 0.0038974 | 0.0038974 | 0.0 | 1.69 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.01 Modify | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.04 Other | | 0.02868 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10833 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10833 -2222.2267 -2222.2267 -0.011533565 0.0019813741 0.0028561683 -0.039438238 -2222.2267 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: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10833 -2222.2267 -2222.2267 -0.011533565 0.0019813741 0.0028561683 -0.039438238 -2222.2267 0 10891 -2222.2267 -2222.2267 -0.023575565 -0.03505714 -0.026257489 -0.009412067 -2222.2267 0 Loop time of 0.194468 on 1 procs for 58 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 = -2222.22674559 -2222.22674559 -2222.22674559 Force two-norm initial, final = 0.000618487 6.47337e-05 Force max component initial, final = 0.000221972 3.32599e-05 Final line search alpha, max atom move = 1 3.32599e-05 Iterations, force evaluations = 58 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15034 | 0.15034 | 0.15034 | 0.0 | 77.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031881 | 0.0031881 | 0.0031881 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Other | | 0.04088 | | | 21.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10891 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10891 -2222.2267 -2222.2267 -0.019751898 -0.038028385 -0.02221677 0.00098946134 -2222.2267 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: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10891 -2222.2267 -2222.2267 -0.019751898 -0.038028385 -0.02221677 0.00098946134 -2222.2267 0 10900 -2222.2267 -2222.2267 -0.028278883 -0.02041529 -0.018456811 -0.045964549 -2222.2267 0 11000 -2222.2267 -2222.2267 0.0001334644 -0.00016347321 0.0011467879 -0.00058292147 -2222.2267 0 11100 -2222.2267 -2222.2267 -7.7604039e-08 2.7978876e-06 -2.520291e-07 -2.7786706e-06 -2222.2267 0 11160 -2222.2267 -2222.2267 9.018479e-08 3.879835e-08 7.9019472e-08 1.5273655e-07 -2222.2267 0 Loop time of 0.850927 on 1 procs for 269 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 = -2222.22674542 -2222.22674542 -2222.22674542 Force two-norm initial, final = 0.000300355 2.56232e-10 Force max component initial, final = 0.000106062 1.44906e-10 Final line search alpha, max atom move = 1 1.44906e-10 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7466 | 0.7466 | 0.7466 | 0.0 | 87.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014864 | 0.014864 | 0.014864 | 0.0 | 1.75 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.04 Other | | 0.08908 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11160 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11160 -2222.2267 -2222.2267 0.0020636115 -0.0017671314 0.0022229029 0.0057350629 -2222.2267 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: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11160 -2222.2267 -2222.2267 0.0020636115 -0.0017671314 0.0022229029 0.0057350629 -2222.2267 0 11166 -2222.2267 -2222.2267 0.0074888037 0.067055076 0.034741293 -0.079329958 -2222.2267 0 Loop time of 0.0251498 on 1 procs for 6 steps with 116 atoms 31.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.22674557 -2222.22674557 -2222.22674557 Force two-norm initial, final = 0.000308135 0.000121983 Force max component initial, final = 0.000110687 7.52629e-05 Final line search alpha, max atom move = 1 7.52629e-05 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023966 | 0.023966 | 0.023966 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.02 Other | | 0.0008767 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11166 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11166 -2222.2267 -2222.2267 0.0066779955 0.067787421 0.033858233 -0.081611667 -2222.2267 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: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11166 -2222.2267 -2222.2267 0.0066779955 0.067787421 0.033858233 -0.081611667 -2222.2267 0 11200 -2222.2267 -2222.2267 0.028876647 0.018452944 0.045859258 0.022317738 -2222.2267 0 11300 -2222.2267 -2222.2267 4.6964005e-05 7.5396942e-05 7.9276145e-05 -1.3781073e-05 -2222.2267 0 11400 -2222.2267 -2222.2267 6.1316779e-07 2.6673285e-07 -1.67649e-06 3.2492605e-06 -2222.2267 0 11465 -2222.2267 -2222.2267 4.6858928e-08 7.6149282e-08 -3.3559857e-08 9.7987359e-08 -2222.2267 0 Loop time of 0.991348 on 1 procs for 299 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.22674545 -2222.22674545 -2222.22674545 Force two-norm initial, final = 0.000198463 1.62463e-10 Force max component initial, final = 7.74277e-05 9.29638e-11 Final line search alpha, max atom move = 1 9.29638e-11 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87612 | 0.87612 | 0.87612 | 0.0 | 88.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017396 | 0.017396 | 0.017396 | 0.0 | 1.75 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.04 Other | | 0.09739 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11465 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11465 -2222.2267 -2222.2267 -0.0012505645 0.0010332564 -0.0013372899 -0.0034476601 -2222.2267 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: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11465 -2222.2267 -2222.2267 -0.0012505645 0.0010332564 -0.0013372899 -0.0034476601 -2222.2267 0 11500 -2222.2267 -2222.2267 0.022670911 -0.0086603319 0.063305418 0.013367647 -2222.2267 0 11600 -2222.2267 -2222.2267 0.0016048674 0.0007303561 0.0026571315 0.0014271147 -2222.2267 0 11651 -2222.2267 -2222.2267 -0.0006079516 -0.00098170446 -0.00015695724 -0.00068519311 -2222.2267 0 Loop time of 0.609845 on 1 procs for 186 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.22674542 -2222.22674542 -2222.22674542 Force two-norm initial, final = 0.000154082 1.15301e-06 Force max component initial, final = 5.54047e-05 9.31375e-07 Final line search alpha, max atom move = 1 9.31375e-07 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53928 | 0.53928 | 0.53928 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026112 | 0.026112 | 0.026112 | 0.0 | 4.28 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.04 Other | | 0.04418 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11651 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11651 -2222.2267 -2222.2267 -0.00229871 0.00035258152 -0.0019488188 -0.0052998928 -2222.2267 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: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11651 -2222.2267 -2222.2267 -0.00229871 0.00035258152 -0.0019488188 -0.0052998928 -2222.2267 0 11700 -2222.2267 -2222.2267 0.0047408567 0.016547604 -0.031744643 0.029419609 -2222.2267 0 11800 -2222.2267 -2222.2267 -0.0073574699 0.0021477736 -0.020988043 -0.00323214 -2222.2267 0 11900 -2222.2267 -2222.2267 -0.001592516 0.0019269805 0.0008999589 -0.0076044875 -2222.2267 0 11973 -2222.2267 -2222.2267 -0.0014774692 -0.00060295013 -0.0026542971 -0.0011751604 -2222.2267 0 Loop time of 1.04689 on 1 procs for 322 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.22674547 -2222.22674547 -2222.22674547 Force two-norm initial, final = 0.000154099 3.17376e-06 Force max component initial, final = 5.55018e-05 2.51822e-06 Final line search alpha, max atom move = 1 2.51822e-06 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89235 | 0.89235 | 0.89235 | 0.0 | 85.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046337 | 0.046337 | 0.046337 | 0.0 | 4.43 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.04 Other | | 0.1077 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11973 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11973 -2222.2267 -2222.2267 -0.00057676571 -0.0013079713 -0.0017011754 0.0012788496 -2222.2267 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: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11973 -2222.2267 -2222.2267 -0.00057676571 -0.0013079713 -0.0017011754 0.0012788496 -2222.2267 0 12000 -2222.2267 -2222.2267 0.0032323863 0.0067728525 -0.00057506915 0.0034993756 -2222.2267 0 12100 -2222.2267 -2222.2267 0.00048424494 0.0030761563 -0.00182399 0.00020056849 -2222.2267 0 12200 -2222.2267 -2222.2267 -6.6662866e-05 -0.00015257599 4.7858577e-05 -9.5271182e-05 -2222.2267 0 12300 -2222.2267 -2222.2267 -4.9183444e-08 -3.5553257e-06 3.2676166e-06 1.401588e-07 -2222.2267 0 12321 -2222.2267 -2222.2267 8.3012614e-08 2.1004513e-07 -3.6432757e-07 4.0332028e-07 -2222.2267 0 Loop time of 1.0091 on 1 procs for 348 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 = -2222.22674543 -2222.22674543 -2222.22674543 Force two-norm initial, final = 7.64868e-05 1.07255e-09 Force max component initial, final = 2.75421e-05 3.82643e-10 Final line search alpha, max atom move = 1 3.82643e-10 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86237 | 0.86237 | 0.86237 | 0.0 | 85.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040361 | 0.040361 | 0.040361 | 0.0 | 4.00 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.04 Other | | 0.1059 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12321 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12321 -2222.2267 -2222.2267 0.0007907497 -0.00062953468 0.00083910611 0.0021626777 -2222.2267 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: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12321 -2222.2267 -2222.2267 0.0007907497 -0.00062953468 0.00083910611 0.0021626777 -2222.2267 0 12400 -2222.2267 -2222.2267 -0.00046359758 0.00018659898 -0.00028785627 -0.0012895354 -2222.2267 0 12500 -2222.2267 -2222.2267 1.654943e-05 2.0251119e-05 1.2613811e-05 1.6783359e-05 -2222.2267 0 12519 -2222.2267 -2222.2267 -4.2293597e-07 -1.7711455e-06 5.6674262e-07 -6.4404992e-08 -2222.2267 0 Loop time of 0.302121 on 1 procs for 198 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 = -2222.22674542 -2222.22674542 -2222.22674542 Force two-norm initial, final = 7.70548e-05 1.8189e-09 Force max component initial, final = 2.77487e-05 1.68034e-09 Final line search alpha, max atom move = 1 1.68034e-09 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26078 | 0.26078 | 0.26078 | 0.0 | 86.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010319 | 0.010319 | 0.010319 | 0.0 | 3.42 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.07 Other | | 0.03076 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12519 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12519 -2222.2267 -2222.2267 0.00068020664 -0.00055623882 0.00072638531 0.0018704735 -2222.2267 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: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12519 -2222.2267 -2222.2267 0.00068020664 -0.00055623882 0.00072638531 0.0018704735 -2222.2267 0 12600 -2222.2267 -2222.2267 -7.9397191e-05 0.00084532602 -0.0017347782 0.00065126057 -2222.2267 0 12700 -2222.2267 -2222.2267 -8.1352023e-07 -2.4585938e-07 1.4396785e-06 -3.6343799e-06 -2222.2267 0 12800 -2222.2267 -2222.2267 -2.3629853e-09 4.1238318e-08 1.6441258e-08 -6.4768532e-08 -2222.2267 0 12900 -2222.2267 -2222.2267 1.5078093e-08 -1.4061211e-07 3.0771638e-07 -1.2186999e-07 -2222.2267 0 12926 -2222.2267 -2222.2267 2.1378998e-08 5.2528424e-08 3.9152727e-08 -2.7544158e-08 -2222.2267 0 Loop time of 0.605803 on 1 procs for 407 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.22674543 -2222.22674543 -2222.22674543 Force two-norm initial, final = 7.70454e-05 8.94113e-11 Force max component initial, final = 2.77179e-05 4.98354e-11 Final line search alpha, max atom move = 1 4.98354e-11 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52303 | 0.52303 | 0.52303 | 0.0 | 86.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020592 | 0.020592 | 0.020592 | 0.0 | 3.40 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.06 Other | | 0.06165 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12926 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12926 -2222.2267 -2222.2267 -0.0003264623 0.00026781714 -0.00034857254 -0.00089863149 -2222.2267 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: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12926 -2222.2267 -2222.2267 -0.0003264623 0.00026781714 -0.00034857254 -0.00089863149 -2222.2267 0 13000 -2222.2267 -2222.2267 0.0032312689 0.0031098561 0.003156107 0.0034278435 -2222.2267 0 13024 -2222.2267 -2222.2267 0.004047261 -0.0015927574 0.0023092939 0.011425247 -2222.2267 0 Loop time of 0.137607 on 1 procs for 98 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 = -2222.22674542 -2222.22674542 -2222.22674542 Force two-norm initial, final = 3.85216e-05 1.13478e-05 Force max component initial, final = 1.38551e-05 1.08395e-05 Final line search alpha, max atom move = 1 1.08395e-05 Iterations, force evaluations = 98 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11918 | 0.11918 | 0.11918 | 0.0 | 86.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046902 | 0.0046902 | 0.0046902 | 0.0 | 3.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.06 Other | | 0.01363 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13024 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13024 -2222.2267 -2222.2267 0.0036932697 -0.0013061763 0.0019322729 0.010453712 -2222.2267 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: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13024 -2222.2267 -2222.2267 0.0036932697 -0.0013061763 0.0019322729 0.010453712 -2222.2267 0 13061 -2222.2267 -2222.2267 -0.0040299867 -0.0049639798 -0.0032720204 -0.00385396 -2222.2267 0 Loop time of 0.051502 on 1 procs for 37 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.22674542 -2222.22674542 -2222.22674542 Force two-norm initial, final = 3.98973e-05 7.65034e-06 Force max component initial, final = 1.38605e-05 4.70949e-06 Final line search alpha, max atom move = 1 4.70949e-06 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044793 | 0.044793 | 0.044793 | 0.0 | 86.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017235 | 0.0017235 | 0.0017235 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.07 Other | | 0.00495 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920 ave 7920 max 7920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:41 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 ***********************************************************